CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111091_p7 (12037)

Formula C₄₇H₆₃N₁₅O₇

MW 950.11

InChIKey RNLNPGJHGBSANK-MXISCTCHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 132

Number_Heavy_Atoms 69

Number_Rings 6

Number_Bonds 137

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 22

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -0.54

logP 1.9356

PSA 242.16

MR 267.097

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.87976

PM7_Total_Energy_ev -11469.35376

PM7_Electronic_Energy_ev -127270.63196

PM7_Dipole_Debye 20.452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -4.613

PM7_COSMO_Area_square_ang 995.15

PM7_COSMO_Volue_cubic_ang 1125.48

PM7_Electron_Affinity_ev 4.613

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 5.363

PM7_Global_Hardness_ev 2.6815

PM7_Global_Softness_ev 0.37292560134253216

PM7_Chemical_Potential_ev -7.2945

PM7_Electronigativity_ev 7.2945

PM7_Back_Donation_Energy_ev -0.670375

PM7_Electrophilicity_ev 9.921635325377586

OPENEYE_Name 3-[[4-[[4-[[4-[[4-[[4-[[4-[4-(dimethylammonio)butanoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]propyl-dimethyl-ammonium

SMILES c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC[NH+](C)C)C)NC(=O)c4cc(cn4C)NC(=O)c5cc(cn5C)NC(=O)c6cc(cn6C)NC(=O)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)CCC[NH+](C)C)C

InChI 1/C47H61N15O7/c1-55(2)15-11-13-41(63)49-29-17-36(58(6)23-29)43(65)51-31-19-38(60(8)25-31)45(67)53-33-21-40(62(10)27-33)47(69)54-34-22-39(61(9)28-34)46(68)52-32-20-37(59(7)26-32)44(66)50-30-18-35(57(5)24-30)42(64)48-14-12-16-56(3)4/h17-28H,11-16H2,1-10H3,(H,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,69)/p+2/fC47H63N15O7/h48-56H/q+2

InChI_3D 1S/C47H61N15O7/c1-55(2)15-11-13-41(63)49-29-17-36(58(6)23-29)43(65)51-31-19-38(60(8)25-31)45(67)53-33-21-40(62(10)27-33)47(69)54-34-22-39(61(9)28-34)46(68)52-32-20-37(59(7)26-32)44(66)50-30-18-35(57(5)24-30)42(64)48-14-12-16-56(3)4/h17-28H,11-16H2,1-10H3,(H,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,69)/p+2

AuxInfo 1/1/N:38,39,40,41,36,37,34,35,32,33,43,44,42,46,45,47,6,5,4,2,3,1,12,11,10,8,9,7,18,17,16,14,15,13,23,24,21,22,19,20,31,30,29,27,28,25,26,60,59,57,58,55,56,54,61,62,52,53,50,51,48,49,69,68,67,65,66,63,64/E:(1,2)(3,4)/F:m/E:m/rA:132nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1d7;s2d8;s3d9;s4d10;s5d11;s6d12;d1;d3;d2;d4;d5;d6;s19;s20;s21;s22;s24;s23;;;;;;;;;;;;s31;s42;;s43;s44;s44;s7s19s32;s9s20s33;s8s21s34;s10s22s35;s11s23s36;s12s24s37;s13s26;s14s25;s15s28;s17s27;s16s29;s18s31;s30s46;s38s39s45;s40s41s47;d25;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:;-3.761,.3096,0;2.7672,-2.5307,0;6.5281,-2.8407,0;-6.9826,-1.6557,0;10.2883,-2.5219,0;1.3133,.9518,0;-3.2605,1.8524,0;2.2666,-4.0734,0;7.0324,-4.3822,0;-7.4869,-.1142,0;11.604,-3.4705,0;1.0015,0,0;-2.9517,.8996,0;3.0759,-3.4834,0;7.3388,-3.4287,0;-6.6762,-.7023,0;11.2898,-2.5194,0;-.3065,.9518,0;1.7673,-2.5325,0;-4.5694,.8982,0;5.7212,-3.4312,0;-7.9825,-1.6564,0;9.9842,-3.4744,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-5.5198,.5873,0;4.77,-3.1226,0;9.0337,-3.7854,0;-9.0059,-3.0759,0;12.8696,-1.8092,0;.4993,2.5426,0;.5023,-3.7894,0;-4.8554,2.6583,0;5.4395,-5.1921,0;-9.2505,-.4025,0;10.7938,-5.0632,0;16.02,.8506,0;15.7937,2.2466,0;-10.124,-7.8174,0;-11.52,-8.0437,0;13.4544,-.998,0;14.0392,-.1869,0;-9.7655,-5.6102,0;14.6241,.6243,0;-9.1807,-4.7991,0;-10.3504,-6.4214,0;.5008,1.5426,0;1.4541,-3.4826,0;-4.2651,1.8512,0;6.0278,-4.3835,0;-8.298,-.707,0;10.7929,-4.0632,0;1.5883,-.8097,0;-2.0006,.591,0;4.0271,-3.792,0;-5.7257,-.3913,0;8.2892,-3.1177,0;11.8747,-1.7083,0;-8.5959,-3.9879,0;15.2089,1.4354,0;-10.9352,-7.2326,0;-1.466,2.2385,0;.1858,-1.8261,0;-6.2643,1.2549,0;4.5617,-2.1445,0;8.8278,-4.7639,0;-10.0008,-2.975,0;13.2796,-2.7212,0;-.2944,-.4041,0;-3.7609,-.1904,0;3.0609,-2.126,0;6.527,-2.3407,0;-6.6879,-2.0597,0;9.9929,-2.1185,0;1.789,1.1056,0;-2.9667,2.257,0;2.2669,-4.5734,0;7.3272,-4.7861,0;-7.4879,.3858,0;12.0801,-3.6231,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;-4.4518,2.9535,0;-5.259,2.3632,0;-5.1506,3.0619,0;5.0352,-4.8979,0;5.8438,-5.4862,0;5.1453,-5.5964,0;-9.4027,-.8788,0;-9.0983,.0737,0;-9.7268,-.2503,0;10.2938,-5.0637,0;11.2938,-5.0628,0;10.7943,-5.5632,0;15.7276,.445,0;16.3125,1.2562,0;16.4256,.5582,0;16.1993,1.9542,0;15.3881,2.539,0;16.0861,2.6522,0;-9.8316,-7.4118,0;-10.4165,-8.223,0;-9.7185,-8.1098,0;-11.1145,-8.3361,0;-11.8125,-8.4493,0;-11.9256,-7.7513,0;13.86,-1.2904,0;13.0488,-.7056,0;14.4448,-.4793,0;13.6337,.1056,0;-9.36,-5.9027,0;-10.1711,-5.3178,0;15.0296,.3319,0;14.2185,.9167,0;-8.7751,-5.0915,0;-9.5863,-4.5067,0;-9.9448,-6.7138,0;-10.7559,-6.129,0;2.0856,-.7581,0;-1.8964,.102,0;4.1313,-4.2811,0;-5.3535,-.7251,0;8.3922,-2.6285,0;11.6696,-1.2522,0;-8.0984,-4.0384,0;14.8033,1.7279,0;-11.3408,-6.9401,0;

Duplicates CHEMBL111091_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p7.sdf

Formula	C₄₇H₆₃N₁₅O₇
MW	950.11
InChIKey	RNLNPGJHGBSANK-MXISCTCHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	132
Number_Heavy_Atoms	69
Number_Rings	6
Number_Bonds	137
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	22
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-0.54
logP	1.9356
PSA	242.16
MR	267.097
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.87976
PM7_Total_Energy_ev	-11469.35376
PM7_Electronic_Energy_ev	-127270.63196
PM7_Dipole_Debye	20.452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-4.613
PM7_COSMO_Area_square_ang	995.15
PM7_COSMO_Volue_cubic_ang	1125.48
PM7_Electron_Affinity_ev	4.613
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	5.363
PM7_Global_Hardness_ev	2.6815
PM7_Global_Softness_ev	0.37292560134253216
PM7_Chemical_Potential_ev	-7.2945
PM7_Electronigativity_ev	7.2945
PM7_Back_Donation_Energy_ev	-0.670375
PM7_Electrophilicity_ev	9.921635325377586
OPENEYE_Name	3-[[4-[[4-[[4-[[4-[[4-[[4-[4-(dimethylammonio)butanoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]propyl-dimethyl-ammonium
SMILES	c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC[NH+](C)C)C)NC(=O)c4cc(cn4C)NC(=O)c5cc(cn5C)NC(=O)c6cc(cn6C)NC(=O)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)CCC[NH+](C)C)C
InChI	1/C47H61N15O7/c1-55(2)15-11-13-41(63)49-29-17-36(58(6)23-29)43(65)51-31-19-38(60(8)25-31)45(67)53-33-21-40(62(10)27-33)47(69)54-34-22-39(61(9)28-34)46(68)52-32-20-37(59(7)26-32)44(66)50-30-18-35(57(5)24-30)42(64)48-14-12-16-56(3)4/h17-28H,11-16H2,1-10H3,(H,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,69)/p+2/fC47H63N15O7/h48-56H/q+2
InChI_3D	1S/C47H61N15O7/c1-55(2)15-11-13-41(63)49-29-17-36(58(6)23-29)43(65)51-31-19-38(60(8)25-31)45(67)53-33-21-40(62(10)27-33)47(69)54-34-22-39(61(9)28-34)46(68)52-32-20-37(59(7)26-32)44(66)50-30-18-35(57(5)24-30)42(64)48-14-12-16-56(3)4/h17-28H,11-16H2,1-10H3,(H,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,69)/p+2
AuxInfo	1/1/N:38,39,40,41,36,37,34,35,32,33,43,44,42,46,45,47,6,5,4,2,3,1,12,11,10,8,9,7,18,17,16,14,15,13,23,24,21,22,19,20,31,30,29,27,28,25,26,60,59,57,58,55,56,54,61,62,52,53,50,51,48,49,69,68,67,65,66,63,64/E:(1,2)(3,4)/F:m/E:m/rA:132nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1d7;s2d8;s3d9;s4d10;s5d11;s6d12;d1;d3;d2;d4;d5;d6;s19;s20;s21;s22;s24;s23;;;;;;;;;;;;s31;s42;;s43;s44;s44;s7s19s32;s9s20s33;s8s21s34;s10s22s35;s11s23s36;s12s24s37;s13s26;s14s25;s15s28;s17s27;s16s29;s18s31;s30s46;s38s39s45;s40s41s47;d25;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:;-3.761,.3096,0;2.7672,-2.5307,0;6.5281,-2.8407,0;-6.9826,-1.6557,0;10.2883,-2.5219,0;1.3133,.9518,0;-3.2605,1.8524,0;2.2666,-4.0734,0;7.0324,-4.3822,0;-7.4869,-.1142,0;11.604,-3.4705,0;1.0015,0,0;-2.9517,.8996,0;3.0759,-3.4834,0;7.3388,-3.4287,0;-6.6762,-.7023,0;11.2898,-2.5194,0;-.3065,.9518,0;1.7673,-2.5325,0;-4.5694,.8982,0;5.7212,-3.4312,0;-7.9825,-1.6564,0;9.9842,-3.4744,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-5.5198,.5873,0;4.77,-3.1226,0;9.0337,-3.7854,0;-9.0059,-3.0759,0;12.8696,-1.8092,0;.4993,2.5426,0;.5023,-3.7894,0;-4.8554,2.6583,0;5.4395,-5.1921,0;-9.2505,-.4025,0;10.7938,-5.0632,0;16.02,.8506,0;15.7937,2.2466,0;-10.124,-7.8174,0;-11.52,-8.0437,0;13.4544,-.998,0;14.0392,-.1869,0;-9.7655,-5.6102,0;14.6241,.6243,0;-9.1807,-4.7991,0;-10.3504,-6.4214,0;.5008,1.5426,0;1.4541,-3.4826,0;-4.2651,1.8512,0;6.0278,-4.3835,0;-8.298,-.707,0;10.7929,-4.0632,0;1.5883,-.8097,0;-2.0006,.591,0;4.0271,-3.792,0;-5.7257,-.3913,0;8.2892,-3.1177,0;11.8747,-1.7083,0;-8.5959,-3.9879,0;15.2089,1.4354,0;-10.9352,-7.2326,0;-1.466,2.2385,0;.1858,-1.8261,0;-6.2643,1.2549,0;4.5617,-2.1445,0;8.8278,-4.7639,0;-10.0008,-2.975,0;13.2796,-2.7212,0;-.2944,-.4041,0;-3.7609,-.1904,0;3.0609,-2.126,0;6.527,-2.3407,0;-6.6879,-2.0597,0;9.9929,-2.1185,0;1.789,1.1056,0;-2.9667,2.257,0;2.2669,-4.5734,0;7.3272,-4.7861,0;-7.4879,.3858,0;12.0801,-3.6231,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;-4.4518,2.9535,0;-5.259,2.3632,0;-5.1506,3.0619,0;5.0352,-4.8979,0;5.8438,-5.4862,0;5.1453,-5.5964,0;-9.4027,-.8788,0;-9.0983,.0737,0;-9.7268,-.2503,0;10.2938,-5.0637,0;11.2938,-5.0628,0;10.7943,-5.5632,0;15.7276,.445,0;16.3125,1.2562,0;16.4256,.5582,0;16.1993,1.9542,0;15.3881,2.539,0;16.0861,2.6522,0;-9.8316,-7.4118,0;-10.4165,-8.223,0;-9.7185,-8.1098,0;-11.1145,-8.3361,0;-11.8125,-8.4493,0;-11.9256,-7.7513,0;13.86,-1.2904,0;13.0488,-.7056,0;14.4448,-.4793,0;13.6337,.1056,0;-9.36,-5.9027,0;-10.1711,-5.3178,0;15.0296,.3319,0;14.2185,.9167,0;-8.7751,-5.0915,0;-9.5863,-4.5067,0;-9.9448,-6.7138,0;-10.7559,-6.129,0;2.0856,-.7581,0;-1.8964,.102,0;4.1313,-4.2811,0;-5.3535,-.7251,0;8.3922,-2.6285,0;11.6696,-1.2522,0;-8.0984,-4.0384,0;14.8033,1.7279,0;-11.3408,-6.9401,0;
Duplicates	CHEMBL111091_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p7.sdf