CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111091_p0 (12036)

Formula C₄₇H₆₁N₁₅O₇

MW 948.1

InChIKey RNLNPGJHGBSANK-QKHIPYJFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 69

Number_Rings 6

Number_Bonds 135

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 22

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -0.54

logP 4.7698

PSA 239.76

MR 264.582

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.60852

PM7_Total_Energy_ev -11455.36053

PM7_Electronic_Energy_ev -126182.54909

PM7_Dipole_Debye 14.63247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 995.77

PM7_COSMO_Volue_cubic_ang 1116.14

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.1815

PM7_Electronigativity_ev 4.1815

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.1567709695325026

OPENEYE_Name 4-[4-(dimethylamino)butanoylamino]-~{N}-[5-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide

SMILES c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCCN(C)C)C)NC(=O)c4cc(cn4C)NC(=O)c5cc(cn5C)NC(=O)c6cc(cn6C)NC(=O)CCCN(C)C

Canonical_SMILES CN(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)CCCN(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)/f/h48-54H

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)

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:130nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.2265,1.9571,0;2.7672,-2.5307,0;5.9935,-4.4882,0;-7.4909,3.1794,0;9.7194,-4.0643,0;1.3133,.9518,0;-2.7259,3.4999,0;2.2666,-4.0734,0;6.4978,-6.0297,0;-6.9866,1.6379,0;10.2199,-2.5215,0;1.0015,0,0;-2.4172,2.5471,0;3.0759,-3.4834,0;6.8043,-5.0762,0;-6.6802,2.5914,0;10.5287,-3.4743,0;-.3065,.9518,0;1.7673,-2.5325,0;-4.0348,2.5457,0;5.1866,-5.0787,0;-8.2978,2.5889,0;8.911,-3.4757,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-4.9853,2.2347,0;4.2354,-4.7701,0;7.9606,-3.7867,0;-9.249,2.8975,0;11.6882,-4.761,0;.4993,2.5426,0;.5023,-3.7894,0;-4.3208,4.3058,0;4.9049,-6.8396,0;-8.5795,.8281,0;8.625,-1.7156,0;15.7012,-6.9736,0;16.2358,-5.3261,0;-13.4704,6.0881,0;-14.0049,4.4406,0;12.6394,-5.0696,0;13.5906,-5.3783,0;-11.3597,4.4928,0;14.5417,-5.6869,0;-10.4085,4.1842,0;-12.3109,4.8015,0;.5008,1.5426,0;1.4541,-3.4826,0;-3.7305,3.4987,0;5.4933,-6.031,0;-7.9912,1.6367,0;9.2154,-2.5228,0;1.5883,-.8097,0;-1.466,2.2385,0;4.0271,-3.792,0;-5.7298,2.9024,0;7.7547,-4.7652,0;11.4799,-3.7829,0;-9.4573,3.8756,0;15.4929,-5.9955,0;-13.2621,5.1101,0;-2.0006,.591,0;.1858,-1.8261,0;-5.1912,1.2562,0;3.4926,-5.4395,0;7.2161,-3.1191,0;-9.9919,2.2281,0;10.9453,-5.4304,0;-.2944,-.4041,0;-3.2263,1.4571,0;3.0609,-2.126,0;5.9925,-3.9882,0;-7.492,3.6794,0;9.7196,-4.5643,0;1.789,1.1056,0;-2.4321,3.9045,0;2.2669,-4.5734,0;6.7926,-6.4336,0;-6.6918,1.234,0;10.5137,-2.1169,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;-4.7244,4.0107,0;-3.9173,4.601,0;-4.616,4.7094,0;4.5006,-6.5454,0;5.3092,-7.1337,0;4.6107,-7.2439,0;-8.9838,1.1222,0;-8.1752,.5339,0;-8.8737,.4238,0;8.2214,-2.0108,0;9.0286,-1.4204,0;8.3299,-1.312,0;15.2122,-7.0777,0;16.1903,-6.8694,0;15.8054,-7.4626,0;16.5705,-5.6975,0;15.9011,-4.9546,0;16.6072,-4.9913,0;-12.9814,6.1923,0;-13.9594,5.984,0;-13.5745,6.5772,0;-14.3397,4.8121,0;-13.6702,4.0692,0;-14.3764,4.1059,0;12.4851,-5.5452,0;12.7937,-4.594,0;13.4362,-5.8538,0;13.7449,-4.9027,0;-11.2054,4.9684,0;-11.514,4.0172,0;14.3874,-6.1625,0;14.696,-5.2113,0;-10.5628,3.7086,0;-10.2542,4.6598,0;-12.1566,5.277,0;-12.4652,4.3259,0;2.0856,-.7581,0;-1.0946,2.5732,0;4.3986,-3.4573,0;-5.6268,3.3917,0;8.1269,-5.0991,0;11.8513,-3.4482,0;-9.0859,4.2103,0;

Duplicates CHEMBL111091_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p0.sdf

Formula	C₄₇H₆₁N₁₅O₇
MW	948.1
InChIKey	RNLNPGJHGBSANK-QKHIPYJFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	69
Number_Rings	6
Number_Bonds	135
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	22
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-0.54
logP	4.7698
PSA	239.76
MR	264.582
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.60852
PM7_Total_Energy_ev	-11455.36053
PM7_Electronic_Energy_ev	-126182.54909
PM7_Dipole_Debye	14.63247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	995.77
PM7_COSMO_Volue_cubic_ang	1116.14
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.1815
PM7_Electronigativity_ev	4.1815
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.1567709695325026
OPENEYE_Name	4-[4-(dimethylamino)butanoylamino]-~{N}-[5-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide
SMILES	c1c(cn(c1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCCN(C)C)C)NC(=O)c4cc(cn4C)NC(=O)c5cc(cn5C)NC(=O)c6cc(cn6C)NC(=O)CCCN(C)C
Canonical_SMILES	CN(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)CCCN(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)/f/h48-54H
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)
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:130nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.2265,1.9571,0;2.7672,-2.5307,0;5.9935,-4.4882,0;-7.4909,3.1794,0;9.7194,-4.0643,0;1.3133,.9518,0;-2.7259,3.4999,0;2.2666,-4.0734,0;6.4978,-6.0297,0;-6.9866,1.6379,0;10.2199,-2.5215,0;1.0015,0,0;-2.4172,2.5471,0;3.0759,-3.4834,0;6.8043,-5.0762,0;-6.6802,2.5914,0;10.5287,-3.4743,0;-.3065,.9518,0;1.7673,-2.5325,0;-4.0348,2.5457,0;5.1866,-5.0787,0;-8.2978,2.5889,0;8.911,-3.4757,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-4.9853,2.2347,0;4.2354,-4.7701,0;7.9606,-3.7867,0;-9.249,2.8975,0;11.6882,-4.761,0;.4993,2.5426,0;.5023,-3.7894,0;-4.3208,4.3058,0;4.9049,-6.8396,0;-8.5795,.8281,0;8.625,-1.7156,0;15.7012,-6.9736,0;16.2358,-5.3261,0;-13.4704,6.0881,0;-14.0049,4.4406,0;12.6394,-5.0696,0;13.5906,-5.3783,0;-11.3597,4.4928,0;14.5417,-5.6869,0;-10.4085,4.1842,0;-12.3109,4.8015,0;.5008,1.5426,0;1.4541,-3.4826,0;-3.7305,3.4987,0;5.4933,-6.031,0;-7.9912,1.6367,0;9.2154,-2.5228,0;1.5883,-.8097,0;-1.466,2.2385,0;4.0271,-3.792,0;-5.7298,2.9024,0;7.7547,-4.7652,0;11.4799,-3.7829,0;-9.4573,3.8756,0;15.4929,-5.9955,0;-13.2621,5.1101,0;-2.0006,.591,0;.1858,-1.8261,0;-5.1912,1.2562,0;3.4926,-5.4395,0;7.2161,-3.1191,0;-9.9919,2.2281,0;10.9453,-5.4304,0;-.2944,-.4041,0;-3.2263,1.4571,0;3.0609,-2.126,0;5.9925,-3.9882,0;-7.492,3.6794,0;9.7196,-4.5643,0;1.789,1.1056,0;-2.4321,3.9045,0;2.2669,-4.5734,0;6.7926,-6.4336,0;-6.6918,1.234,0;10.5137,-2.1169,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;.6557,-4.2653,0;.3489,-3.3135,0;.0264,-3.9428,0;-4.7244,4.0107,0;-3.9173,4.601,0;-4.616,4.7094,0;4.5006,-6.5454,0;5.3092,-7.1337,0;4.6107,-7.2439,0;-8.9838,1.1222,0;-8.1752,.5339,0;-8.8737,.4238,0;8.2214,-2.0108,0;9.0286,-1.4204,0;8.3299,-1.312,0;15.2122,-7.0777,0;16.1903,-6.8694,0;15.8054,-7.4626,0;16.5705,-5.6975,0;15.9011,-4.9546,0;16.6072,-4.9913,0;-12.9814,6.1923,0;-13.9594,5.984,0;-13.5745,6.5772,0;-14.3397,4.8121,0;-13.6702,4.0692,0;-14.3764,4.1059,0;12.4851,-5.5452,0;12.7937,-4.594,0;13.4362,-5.8538,0;13.7449,-4.9027,0;-11.2054,4.9684,0;-11.514,4.0172,0;14.3874,-6.1625,0;14.696,-5.2113,0;-10.5628,3.7086,0;-10.2542,4.6598,0;-12.1566,5.277,0;-12.4652,4.3259,0;2.0856,-.7581,0;-1.0946,2.5732,0;4.3986,-3.4573,0;-5.6268,3.3917,0;8.1269,-5.0991,0;11.8513,-3.4482,0;-9.0859,4.2103,0;
Duplicates	CHEMBL111091_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111091_p0.sdf