CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109558_p7 (10277)

Formula C₃₈H₅₄N₁₂O₆

MW 774.92

InChIKey REWOHHJQBNXQPY-UUBCEUJRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 110

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 18

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.38

logP 0.2812

PSA 203.2

MR 217.114

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.24925

PM7_Total_Energy_ev -9388.72233

PM7_Electronic_Energy_ev -96452.94546

PM7_Dipole_Debye 12.312

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.796

PM7_LUMO_Energy_ev -4.166

PM7_COSMO_Area_square_ang 823.4

PM7_COSMO_Volue_cubic_ang 933.17

PM7_Electron_Affinity_ev 4.166

PM7_Ionization_Energy_ev 10.796

PM7_Energy_Gap_ev 6.63

PM7_Global_Hardness_ev 3.315

PM7_Global_Softness_ev 0.30165912518853694

PM7_Chemical_Potential_ev -7.481

PM7_Electronigativity_ev 7.481

PM7_Back_Donation_Energy_ev -0.82875

PM7_Electrophilicity_ev 8.441230920060331

OPENEYE_Name 3-[[4-[[4-[[(~{E})-4-[[5-[[5-[3-(dimethylammonio)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxo-but-2-enoyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]propyl-dimethyl-ammonium

SMILES c1c(cn(c1C(=O)NCCC[NH+](C)C)C)NC(=O)c2cc(cn2C)NC(=O)C=CC(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)/C=C/C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCC[NH+](C)C)C)C)C

InChI 1/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/p+2/fC38H54N12O6/h39-46H/q+2

InChI_3D 1S/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/p+2/b12-11+

AuxInfo 1/1/N:29,30,31,32,25,26,27,28,33,34,17,18,35,36,37,38,3,4,1,2,7,8,5,6,11,12,9,10,13,14,15,16,23,24,21,22,19,20,47,48,45,46,43,44,49,50,39,40,41,42,55,56,53,54,51,52/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d5;s2d6;s3d7;s4d8;d1;d2;d3;d4;;w17;s15;s16;s13;s14;s17;s18;;;;;;;;;;;s33;s34;s33;s34;s5s13s25;s6s14s26;s7s15s27;s8s16s28;s9s19;s10s20;s11s23;s12s24;s21s35;s22s36;s29s30s37;s31s32s38;d19;d20;d21;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;10.8719,-7.1447,0;2.7672,-2.5307,0;9.418,-3.6623,0;1.3133,.9518,0;12.1853,-6.193,0;2.2666,-4.0734,0;9.9186,-2.1196,0;1.0015,0,0;11.1837,-6.193,0;3.0759,-3.4834,0;9.1093,-2.7096,0;-.3065,.9518,0;11.681,-7.7323,0;1.7673,-2.5325,0;10.4179,-3.6605,0;5.7212,-3.4312,0;6.464,-2.7618,0;1.1805,-1.7228,0;11.0047,-4.4702,0;-1.2577,1.2604,0;11.6782,-8.7323,0;4.77,-3.1226,0;7.4152,-3.0704,0;.4993,2.5426,0;14.156,-7.6964,0;.5023,-3.7894,0;11.6829,-2.4036,0;-6.1139,.8743,0;-6.7565,2.1341,0;9.7995,-13.227,0;10.7966,-14.2298,0;-3.9029,1.2082,0;10.8051,-11.2299,0;-2.9517,.8996,0;10.8079,-10.2299,0;-4.8541,1.5169,0;10.8023,-12.2298,0;.5008,1.5426,0;12.4938,-7.1491,0;1.4541,-3.4826,0;10.7311,-2.7104,0;1.5883,-.8097,0;10.5969,-5.3833,0;4.0271,-3.792,0;8.1581,-2.401,0;-2.0006,.591,0;10.8108,-9.2299,0;-5.8053,1.8255,0;10.7995,-13.2298,0;.1858,-1.8261,0;11.9994,-4.3669,0;-1.466,2.2385,0;12.5428,-9.2348,0;4.5617,-2.1445,0;7.6235,-4.0485,0;-.2944,-.4041,0;10.3962,-7.2987,0;3.0609,-2.126,0;9.1243,-4.067,0;1.789,1.1056,0;12.4796,-5.7888,0;2.2669,-4.5734,0;9.9183,-1.6196,0;5.8253,-3.9203,0;6.3599,-2.2728,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;13.9996,-8.1713,0;14.3124,-7.2215,0;14.6309,-7.8528,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;11.8363,-2.8795,0;11.5295,-1.9277,0;12.1588,-2.2502,0;-5.6383,.72,0;-6.5895,1.0286,0;-6.2682,.3987,0;-6.9108,1.6585,0;-6.6022,2.6097,0;-7.2321,2.2884,0;9.8009,-12.727,0;9.798,-13.727,0;9.2995,-13.2256,0;10.2966,-14.2284,0;11.2966,-14.2313,0;10.7952,-14.7298,0;-4.0572,.7326,0;-3.7486,1.6838,0;10.3051,-11.2284,0;11.3051,-11.2313,0;-2.7974,1.3752,0;-3.106,.424,0;11.3079,-10.2313,0;10.3079,-10.2284,0;-5.0084,1.0413,0;-4.6998,1.9925,0;10.3023,-12.2284,0;11.3023,-12.2313,0;2.0856,-.7581,0;10.0996,-5.4349,0;4.1313,-4.2811,0;8.0539,-1.9119,0;-1.8964,.102,0;10.3784,-8.9786,0;-5.651,2.3011,0;11.2995,-13.2313,0;

Duplicates CHEMBL109558_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p7.sdf

Formula	C₃₈H₅₄N₁₂O₆
MW	774.92
InChIKey	REWOHHJQBNXQPY-UUBCEUJRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	110
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	18
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.38
logP	0.2812
PSA	203.2
MR	217.114
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.24925
PM7_Total_Energy_ev	-9388.72233
PM7_Electronic_Energy_ev	-96452.94546
PM7_Dipole_Debye	12.312
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.796
PM7_LUMO_Energy_ev	-4.166
PM7_COSMO_Area_square_ang	823.4
PM7_COSMO_Volue_cubic_ang	933.17
PM7_Electron_Affinity_ev	4.166
PM7_Ionization_Energy_ev	10.796
PM7_Energy_Gap_ev	6.63
PM7_Global_Hardness_ev	3.315
PM7_Global_Softness_ev	0.30165912518853694
PM7_Chemical_Potential_ev	-7.481
PM7_Electronigativity_ev	7.481
PM7_Back_Donation_Energy_ev	-0.82875
PM7_Electrophilicity_ev	8.441230920060331
OPENEYE_Name	3-[[4-[[4-[[(~{E})-4-[[5-[[5-[3-(dimethylammonio)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxo-but-2-enoyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]propyl-dimethyl-ammonium
SMILES	c1c(cn(c1C(=O)NCCC[NH+](C)C)C)NC(=O)c2cc(cn2C)NC(=O)C=CC(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)/C=C/C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCC[NH+](C)C)C)C)C
InChI	1/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/p+2/fC38H54N12O6/h39-46H/q+2
InChI_3D	1S/C38H52N12O6/c1-45(2)15-9-13-39-35(53)29-19-27(23-47(29)5)43-37(55)31-17-25(21-49(31)7)41-33(51)11-12-34(52)42-26-18-32(50(8)22-26)38(56)44-28-20-30(48(6)24-28)36(54)40-14-10-16-46(3)4/h11-12,17-24H,9-10,13-16H2,1-8H3,(H,39,53)(H,40,54)(H,41,51)(H,42,52)(H,43,55)(H,44,56)/p+2/b12-11+
AuxInfo	1/1/N:29,30,31,32,25,26,27,28,33,34,17,18,35,36,37,38,3,4,1,2,7,8,5,6,11,12,9,10,13,14,15,16,23,24,21,22,19,20,47,48,45,46,43,44,49,50,39,40,41,42,55,56,53,54,51,52/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1d5;s2d6;s3d7;s4d8;d1;d2;d3;d4;;w17;s15;s16;s13;s14;s17;s18;;;;;;;;;;;s33;s34;s33;s34;s5s13s25;s6s14s26;s7s15s27;s8s16s28;s9s19;s10s20;s11s23;s12s24;s21s35;s22s36;s29s30s37;s31s32s38;d19;d20;d21;d22;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;10.8719,-7.1447,0;2.7672,-2.5307,0;9.418,-3.6623,0;1.3133,.9518,0;12.1853,-6.193,0;2.2666,-4.0734,0;9.9186,-2.1196,0;1.0015,0,0;11.1837,-6.193,0;3.0759,-3.4834,0;9.1093,-2.7096,0;-.3065,.9518,0;11.681,-7.7323,0;1.7673,-2.5325,0;10.4179,-3.6605,0;5.7212,-3.4312,0;6.464,-2.7618,0;1.1805,-1.7228,0;11.0047,-4.4702,0;-1.2577,1.2604,0;11.6782,-8.7323,0;4.77,-3.1226,0;7.4152,-3.0704,0;.4993,2.5426,0;14.156,-7.6964,0;.5023,-3.7894,0;11.6829,-2.4036,0;-6.1139,.8743,0;-6.7565,2.1341,0;9.7995,-13.227,0;10.7966,-14.2298,0;-3.9029,1.2082,0;10.8051,-11.2299,0;-2.9517,.8996,0;10.8079,-10.2299,0;-4.8541,1.5169,0;10.8023,-12.2298,0;.5008,1.5426,0;12.4938,-7.1491,0;1.4541,-3.4826,0;10.7311,-2.7104,0;1.5883,-.8097,0;10.5969,-5.3833,0;4.0271,-3.792,0;8.1581,-2.401,0;-2.0006,.591,0;10.8108,-9.2299,0;-5.8053,1.8255,0;10.7995,-13.2298,0;.1858,-1.8261,0;11.9994,-4.3669,0;-1.466,2.2385,0;12.5428,-9.2348,0;4.5617,-2.1445,0;7.6235,-4.0485,0;-.2944,-.4041,0;10.3962,-7.2987,0;3.0609,-2.126,0;9.1243,-4.067,0;1.789,1.1056,0;12.4796,-5.7888,0;2.2669,-4.5734,0;9.9183,-1.6196,0;5.8253,-3.9203,0;6.3599,-2.2728,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;13.9996,-8.1713,0;14.3124,-7.2215,0;14.6309,-7.8528,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;11.8363,-2.8795,0;11.5295,-1.9277,0;12.1588,-2.2502,0;-5.6383,.72,0;-6.5895,1.0286,0;-6.2682,.3987,0;-6.9108,1.6585,0;-6.6022,2.6097,0;-7.2321,2.2884,0;9.8009,-12.727,0;9.798,-13.727,0;9.2995,-13.2256,0;10.2966,-14.2284,0;11.2966,-14.2313,0;10.7952,-14.7298,0;-4.0572,.7326,0;-3.7486,1.6838,0;10.3051,-11.2284,0;11.3051,-11.2313,0;-2.7974,1.3752,0;-3.106,.424,0;11.3079,-10.2313,0;10.3079,-10.2284,0;-5.0084,1.0413,0;-4.6998,1.9925,0;10.3023,-12.2284,0;11.3023,-12.2313,0;2.0856,-.7581,0;10.0996,-5.4349,0;4.1313,-4.2811,0;8.0539,-1.9119,0;-1.8964,.102,0;10.3784,-8.9786,0;-5.651,2.3011,0;11.2995,-13.2313,0;
Duplicates	CHEMBL109558_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109558_p7.sdf