CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107438_p0_t0 (7938)

Formula C₄₃H₅₃N₉O₆

MW 791.95

InChIKey ZKDKXARZFLKHEO-GIEMBLMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.7

logP 5.6584

PSA 198.68

MR 230.645

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.94734

PM7_Total_Energy_ev -9443.04251

PM7_Electronic_Energy_ev -131386.48578

PM7_Dipole_Debye 4.97025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 631.85

PM7_COSMO_Volue_cubic_ang 983.57

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 6.548

PM7_Global_Hardness_ev 3.274

PM7_Global_Softness_ev 0.30543677458766033

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.8185

PM7_Electrophilicity_ev 3.622006719609041

OPENEYE_Name 1-[2-(dimethylamino)ethylamino]-~{N}-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7,9-dihydroxy-acridine-4-carbonyl]amino]propyl-methyl-amino]propyl]-7,9-dihydroxy-acridine-3-carboxamide

SMILES c1cc(c2c(c1C(=O)NCCCN(C)CCCNC(=O)c3cc4c(c(c3)NCCN(C)C)c(c5cc(ccc5n4)O)O)nc6ccc(cc6c2O)O)NCCN(C)C

Canonical_SMILES CN(CCCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCCN(C)C)CCCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cc(cc1)O

InChI 1/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/f/h46-47,55-56H

InChI_3D 1S/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)

AuxInfo 1/1/N:29,30,31,32,33,35,34,5,6,1,2,3,4,37,36,40,41,39,38,42,43,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,46,47,49,48,44,45,50,51,52,55,56,57,58,54,53/E:(1,2)(3,4)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3s12;s9s13;s14d15;s4d14;d10s13;s5d7;s6d8;s11d13;d12s14;s15;s16;;;;;;;;s34;s35;s34;s35;;;s40;s41;s17d19;d18s20;s21s40;s22s41;s27s36;s28s37;s29s30s42;s31s32s43;s33s38s39;d27;d28;s23;s24;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s55;s56;s57;s58;/rC:0,-1.0057,0;11.2693,-8.499,0;4.3422,-1.5068,0;;12.1435,-8.9995,0;5.2158,-1.0053,0;11.2709,-10.5152,0;4.3415,.5094,0;7.795,-8.5066,0;6.9288,-10.011,0;10.4023,-10.009,0;3.4735,.0022,0;8.6646,-10.0089,0;1.7358,0,0;.8679,-1.5033,0;6.9277,-9.0053,0;10.4015,-9.0009,0;3.4738,-1.0059,0;8.6648,-9.0032,0;1.7371,-1.0057,0;.8679,.5079,0;7.7973,-10.5178,0;12.1442,-10.0076,0;5.2154,.0028,0;9.5306,-10.5146,0;2.6012,.5067,0;.8676,-2.5033,0;6.0618,-8.505,0;-1.7302,4.0079,0;-2.5962,2.5079,0;4.3356,-12.5219,0;5.2034,-14.0209,0;.866,-7.5033,0;1.7328,-5.0036,0;3.4639,-8.0041,0;1.7331,-4.0036,0;4.3297,-8.5044,0;1.7325,-6.0036,0;2.598,-7.5039,0;.0019,2.0079,0;6.9331,-12.0189,0;-.8642,2.5079,0;6.0677,-12.5199,0;9.5309,-8.5033,0;2.6038,-1.5046,0;.8679,1.5079,0;7.7985,-11.5178,0;1.7334,-3.0036,0;5.1956,-9.0047,0;-1.7302,3.0079,0;5.2022,-13.0209,0;1.7322,-7.0036,0;.0014,-3.003,0;6.0621,-7.505,0;13.0112,-10.506,0;6.0818,.5022,0;9.5292,-11.5146,0;2.5985,1.5067,0;-.4326,-1.2564,0;11.2682,-7.999,0;4.3417,-2.0068,0;-.4337,.2487,0;12.5759,-8.7485,0;5.6486,-1.2557,0;11.2707,-11.0152,0;4.3406,1.0094,0;7.7942,-8.0066,0;6.4954,-10.2602,0;-1.2302,4.0079,0;-2.2302,4.0079,0;-1.7302,4.5079,0;-2.8462,2.9409,0;-2.3462,2.0749,0;-3.0292,2.2579,0;4.5851,-12.0886,0;4.0861,-12.9552,0;3.9023,-12.2724,0;4.7034,-14.0215,0;5.7034,-14.0203,0;5.204,-14.5209,0;1.1158,-7.9364,0;.6161,-7.0702,0;.4329,-7.7532,0;2.2328,-5.0037,0;1.2328,-5.0034,0;3.2137,-8.4371,0;3.714,-7.5712,0;1.2331,-4.0034,0;2.2331,-4.0037,0;4.5799,-8.0715,0;4.0796,-8.9373,0;2.2325,-6.0037,0;1.2325,-6.0034,0;2.3479,-7.9368,0;2.8482,-7.0709,0;-.2481,1.5749,0;.2519,2.4409,0;7.1836,-12.4516,0;6.6826,-11.5861,0;-.6142,2.9409,0;-1.1142,2.0749,0;5.8172,-12.0872,0;6.3182,-12.9526,0;1.3009,1.7579,0;8.2318,-11.7673,0;2.1665,-2.7537,0;5.1954,-9.5047,0;13.0121,-11.006,0;6.0821,1.0022,0;9.9618,-11.7652,0;3.0309,1.7579,0;

Duplicates CHEMBL107438_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t0.sdf

Formula	C₄₃H₅₃N₉O₆
MW	791.95
InChIKey	ZKDKXARZFLKHEO-GIEMBLMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.7
logP	5.6584
PSA	198.68
MR	230.645
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.94734
PM7_Total_Energy_ev	-9443.04251
PM7_Electronic_Energy_ev	-131386.48578
PM7_Dipole_Debye	4.97025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	631.85
PM7_COSMO_Volue_cubic_ang	983.57
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	6.548
PM7_Global_Hardness_ev	3.274
PM7_Global_Softness_ev	0.30543677458766033
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.8185
PM7_Electrophilicity_ev	3.622006719609041
OPENEYE_Name	1-[2-(dimethylamino)ethylamino]-~{N}-[3-[3-[[1-[2-(dimethylamino)ethylamino]-7,9-dihydroxy-acridine-4-carbonyl]amino]propyl-methyl-amino]propyl]-7,9-dihydroxy-acridine-3-carboxamide
SMILES	c1cc(c2c(c1C(=O)NCCCN(C)CCCNC(=O)c3cc4c(c(c3)NCCN(C)C)c(c5cc(ccc5n4)O)O)nc6ccc(cc6c2O)O)NCCN(C)C
Canonical_SMILES	CN(CCCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCCN(C)C)CCCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cc(cc1)O
InChI	1/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/f/h46-47,55-56H
InChI_3D	1S/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)
AuxInfo	1/1/N:29,30,31,32,33,35,34,5,6,1,2,3,4,37,36,40,41,39,38,42,43,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,46,47,49,48,44,45,50,51,52,55,56,57,58,54,53/E:(1,2)(3,4)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3s12;s9s13;s14d15;s4d14;d10s13;s5d7;s6d8;s11d13;d12s14;s15;s16;;;;;;;;s34;s35;s34;s35;;;s40;s41;s17d19;d18s20;s21s40;s22s41;s27s36;s28s37;s29s30s42;s31s32s43;s33s38s39;d27;d28;s23;s24;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s55;s56;s57;s58;/rC:0,-1.0057,0;11.2693,-8.499,0;4.3422,-1.5068,0;;12.1435,-8.9995,0;5.2158,-1.0053,0;11.2709,-10.5152,0;4.3415,.5094,0;7.795,-8.5066,0;6.9288,-10.011,0;10.4023,-10.009,0;3.4735,.0022,0;8.6646,-10.0089,0;1.7358,0,0;.8679,-1.5033,0;6.9277,-9.0053,0;10.4015,-9.0009,0;3.4738,-1.0059,0;8.6648,-9.0032,0;1.7371,-1.0057,0;.8679,.5079,0;7.7973,-10.5178,0;12.1442,-10.0076,0;5.2154,.0028,0;9.5306,-10.5146,0;2.6012,.5067,0;.8676,-2.5033,0;6.0618,-8.505,0;-1.7302,4.0079,0;-2.5962,2.5079,0;4.3356,-12.5219,0;5.2034,-14.0209,0;.866,-7.5033,0;1.7328,-5.0036,0;3.4639,-8.0041,0;1.7331,-4.0036,0;4.3297,-8.5044,0;1.7325,-6.0036,0;2.598,-7.5039,0;.0019,2.0079,0;6.9331,-12.0189,0;-.8642,2.5079,0;6.0677,-12.5199,0;9.5309,-8.5033,0;2.6038,-1.5046,0;.8679,1.5079,0;7.7985,-11.5178,0;1.7334,-3.0036,0;5.1956,-9.0047,0;-1.7302,3.0079,0;5.2022,-13.0209,0;1.7322,-7.0036,0;.0014,-3.003,0;6.0621,-7.505,0;13.0112,-10.506,0;6.0818,.5022,0;9.5292,-11.5146,0;2.5985,1.5067,0;-.4326,-1.2564,0;11.2682,-7.999,0;4.3417,-2.0068,0;-.4337,.2487,0;12.5759,-8.7485,0;5.6486,-1.2557,0;11.2707,-11.0152,0;4.3406,1.0094,0;7.7942,-8.0066,0;6.4954,-10.2602,0;-1.2302,4.0079,0;-2.2302,4.0079,0;-1.7302,4.5079,0;-2.8462,2.9409,0;-2.3462,2.0749,0;-3.0292,2.2579,0;4.5851,-12.0886,0;4.0861,-12.9552,0;3.9023,-12.2724,0;4.7034,-14.0215,0;5.7034,-14.0203,0;5.204,-14.5209,0;1.1158,-7.9364,0;.6161,-7.0702,0;.4329,-7.7532,0;2.2328,-5.0037,0;1.2328,-5.0034,0;3.2137,-8.4371,0;3.714,-7.5712,0;1.2331,-4.0034,0;2.2331,-4.0037,0;4.5799,-8.0715,0;4.0796,-8.9373,0;2.2325,-6.0037,0;1.2325,-6.0034,0;2.3479,-7.9368,0;2.8482,-7.0709,0;-.2481,1.5749,0;.2519,2.4409,0;7.1836,-12.4516,0;6.6826,-11.5861,0;-.6142,2.9409,0;-1.1142,2.0749,0;5.8172,-12.0872,0;6.3182,-12.9526,0;1.3009,1.7579,0;8.2318,-11.7673,0;2.1665,-2.7537,0;5.1954,-9.5047,0;13.0121,-11.006,0;6.0821,1.0022,0;9.9618,-11.7652,0;3.0309,1.7579,0;
Duplicates	CHEMBL107438_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t0.sdf