CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107626_p0_t0 (8147)

Formula C₄₃H₅₃N₉O₆

MW 791.95

InChIKey JNOHQGWBYAPGIF-OJTZJOESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.54

logP 5.4842

PSA 176.68

MR 229.969

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.43532

PM7_Total_Energy_ev -9442.23957

PM7_Electronic_Energy_ev -112436.20598

PM7_Dipole_Debye 17.17255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.1

PM7_LUMO_Energy_ev -1.815

PM7_COSMO_Area_square_ang 782.28

PM7_COSMO_Volue_cubic_ang 961.08

PM7_Electron_Affinity_ev 1.815

PM7_Ionization_Energy_ev 8.1

PM7_Energy_Gap_ev 6.285

PM7_Global_Hardness_ev 3.1425

PM7_Global_Softness_ev 0.31821797931583135

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.785625

PM7_Electrophilicity_ev 3.9103908114558474

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]-9-hydroxy-7-methoxy-acridin-1-yl]amino]ethyl-methyl-amino]ethylamino]-9-hydroxy-7-methoxy-acridine-4-carboxamide

SMILES c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)OC)NCCN(C)CCNc4ccc(c5c4c(c6cc(ccc6n5)OC)O)C(=O)NCCN(C)C

Canonical_SMILES COc1ccc2c(c1)c(O)c1c(n2)c(ccc1NCCN(CCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)OC)C(=O)NCCN(C)C)C)C(=O)NCCN(C)C

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

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

AuxInfo 1/1/N:29,30,31,32,33,34,35,7,8,1,2,3,4,5,6,38,39,36,37,40,41,42,43,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,46,47,48,49,44,45,50,51,52,55,56,53,54,57,58/E:(1,2,3,4)(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)(53,54)(55,56)(57,58)/gE:(1,2)(3,4)/F:m/E:m/rA:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;d11s13;d12s14;s15;s16;;;;;;;;;;;;s38;s39;s36;s37;d17s19;d18s20;s21s36;s22s37;s27s38;s28s39;s29s30s40;s31s32s41;s33s42s43;d27;d28;s25;s26;s23s34;s24s35;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;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s55;s56;/rC:0,-1.0057,0;1.5103,8.0809,0;4.3422,-1.5068,0;-1.9996,10.686,0;;1.0074,7.21,0;5.2158,-1.0053,0;-3.0069,10.6885,0;4.3415,.5094,0;-3.0071,8.9396,0;3.4735,.0022,0;-2.0018,8.9448,0;1.7358,0,0;-.4958,8.0779,0;.8679,-1.5033,0;1.0075,8.9458,0;3.4738,-1.0059,0;-1.498,9.818,0;1.7371,-1.0057,0;.0059,8.9495,0;.8679,.5079,0;.0019,7.2041,0;5.2154,.0028,0;-3.5106,9.8152,0;2.6012,.5067,0;-1.4986,8.0717,0;.8676,-2.5033,0;1.5078,9.8117,0;.8663,-6.5033,0;2.5983,-6.5039,0;5.0086,12.4086,0;3.5089,13.2751,0;2.0019,3.74,0;6.0824,1.5022,0;-5.01,10.6823,0;.0019,2.0079,0;.0019,5.472,0;1.7331,-4.0036,0;3.008,10.6772,0;1.7328,-5.0036,0;3.5083,11.5431,0;.5019,2.8739,0;.5019,4.606,0;2.6038,-1.5046,0;-.4952,9.8149,0;.8679,1.5079,0;-.4981,6.338,0;1.7334,-3.0036,0;2.5078,9.8113,0;1.7325,-6.0036,0;4.0086,12.4089,0;1.0019,3.74,0;.0014,-3.003,0;1.008,10.6779,0;2.5985,1.5067,0;-1.9963,7.2044,0;6.0818,.5022,0;-4.5106,9.8159,0;-.4326,-1.2564,0;2.0103,8.0817,0;4.3417,-2.0068,0;-1.7492,11.1187,0;-.4337,.2487,0;1.2587,6.7777,0;5.6486,-1.2557,0;-3.2565,11.1217,0;4.3406,1.0094,0;-3.2564,8.5061,0;1.1161,-6.9364,0;.6164,-6.0702,0;.4332,-6.7532,0;2.3482,-6.9368,0;2.8485,-6.0709,0;3.0313,-6.754,0;5.0084,11.9086,0;5.0088,12.9086,0;5.5086,12.4085,0;3.942,13.525,0;3.0758,13.0253,0;3.259,13.7082,0;2.0019,4.24,0;2.0019,3.24,0;2.5019,3.74,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-4.5768,10.932,0;-5.4432,10.4326,0;-5.2597,11.1155,0;-.2481,1.5749,0;-.4311,2.2579,0;.4349,5.722,0;-.4311,5.222,0;2.2331,-4.0037,0;1.2331,-4.0034,0;2.5751,10.9273,0;3.441,10.4271,0;1.2328,-5.0034,0;2.2328,-5.0037,0;3.9412,11.2929,0;3.0754,11.7932,0;.0689,3.1239,0;.9349,2.6239,0;.9349,4.856,0;.0689,4.356,0;1.3009,1.7579,0;-.9981,6.338,0;2.1665,-2.7537,0;2.7576,9.3783,0;3.0309,1.7579,0;-2.4963,7.203,0;

Duplicates CHEMBL107626_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107626_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107626_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107626_p0_t0.sdf

Formula	C₄₃H₅₃N₉O₆
MW	791.95
InChIKey	JNOHQGWBYAPGIF-OJTZJOESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.54
logP	5.4842
PSA	176.68
MR	229.969
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.43532
PM7_Total_Energy_ev	-9442.23957
PM7_Electronic_Energy_ev	-112436.20598
PM7_Dipole_Debye	17.17255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.1
PM7_LUMO_Energy_ev	-1.815
PM7_COSMO_Area_square_ang	782.28
PM7_COSMO_Volue_cubic_ang	961.08
PM7_Electron_Affinity_ev	1.815
PM7_Ionization_Energy_ev	8.1
PM7_Energy_Gap_ev	6.285
PM7_Global_Hardness_ev	3.1425
PM7_Global_Softness_ev	0.31821797931583135
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.785625
PM7_Electrophilicity_ev	3.9103908114558474
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]-9-hydroxy-7-methoxy-acridin-1-yl]amino]ethyl-methyl-amino]ethylamino]-9-hydroxy-7-methoxy-acridine-4-carboxamide
SMILES	c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)OC)NCCN(C)CCNc4ccc(c5c4c(c6cc(ccc6n5)OC)O)C(=O)NCCN(C)C
Canonical_SMILES	COc1ccc2c(c1)c(O)c1c(n2)c(ccc1NCCN(CCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)OC)C(=O)NCCN(C)C)C)C(=O)NCCN(C)C
InChI	1/C43H53N9O6/c1-50(2)20-16-46-42(55)28-10-14-34(36-38(28)48-32-12-8-26(57-6)24-30(32)40(36)53)44-18-22-52(5)23-19-45-35-15-11-29(43(56)47-17-21-51(3)4)39-37(35)41(54)31-25-27(58-7)9-13-33(31)49-39/h8-15,24-25,44-45H,16-23H2,1-7H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/f/h46-47,53-54H
InChI_3D	1S/C43H53N9O6/c1-50(2)20-16-46-42(55)28-10-14-34(36-38(28)48-32-12-8-26(57-6)24-30(32)40(36)53)44-18-22-52(5)23-19-45-35-15-11-29(43(56)47-17-21-51(3)4)39-37(35)41(54)31-25-27(58-7)9-13-33(31)49-39/h8-15,24-25,44-45H,16-23H2,1-7H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)
AuxInfo	1/1/N:29,30,31,32,33,34,35,7,8,1,2,3,4,5,6,38,39,36,37,40,41,42,43,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,46,47,48,49,44,45,50,51,52,55,56,53,54,57,58/E:(1,2,3,4)(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)(53,54)(55,56)(57,58)/gE:(1,2)(3,4)/F:m/E:m/rA:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;d11s13;d12s14;s15;s16;;;;;;;;;;;;s38;s39;s36;s37;d17s19;d18s20;s21s36;s22s37;s27s38;s28s39;s29s30s40;s31s32s41;s33s42s43;d27;d28;s25;s26;s23s34;s24s35;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;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s55;s56;/rC:0,-1.0057,0;1.5103,8.0809,0;4.3422,-1.5068,0;-1.9996,10.686,0;;1.0074,7.21,0;5.2158,-1.0053,0;-3.0069,10.6885,0;4.3415,.5094,0;-3.0071,8.9396,0;3.4735,.0022,0;-2.0018,8.9448,0;1.7358,0,0;-.4958,8.0779,0;.8679,-1.5033,0;1.0075,8.9458,0;3.4738,-1.0059,0;-1.498,9.818,0;1.7371,-1.0057,0;.0059,8.9495,0;.8679,.5079,0;.0019,7.2041,0;5.2154,.0028,0;-3.5106,9.8152,0;2.6012,.5067,0;-1.4986,8.0717,0;.8676,-2.5033,0;1.5078,9.8117,0;.8663,-6.5033,0;2.5983,-6.5039,0;5.0086,12.4086,0;3.5089,13.2751,0;2.0019,3.74,0;6.0824,1.5022,0;-5.01,10.6823,0;.0019,2.0079,0;.0019,5.472,0;1.7331,-4.0036,0;3.008,10.6772,0;1.7328,-5.0036,0;3.5083,11.5431,0;.5019,2.8739,0;.5019,4.606,0;2.6038,-1.5046,0;-.4952,9.8149,0;.8679,1.5079,0;-.4981,6.338,0;1.7334,-3.0036,0;2.5078,9.8113,0;1.7325,-6.0036,0;4.0086,12.4089,0;1.0019,3.74,0;.0014,-3.003,0;1.008,10.6779,0;2.5985,1.5067,0;-1.9963,7.2044,0;6.0818,.5022,0;-4.5106,9.8159,0;-.4326,-1.2564,0;2.0103,8.0817,0;4.3417,-2.0068,0;-1.7492,11.1187,0;-.4337,.2487,0;1.2587,6.7777,0;5.6486,-1.2557,0;-3.2565,11.1217,0;4.3406,1.0094,0;-3.2564,8.5061,0;1.1161,-6.9364,0;.6164,-6.0702,0;.4332,-6.7532,0;2.3482,-6.9368,0;2.8485,-6.0709,0;3.0313,-6.754,0;5.0084,11.9086,0;5.0088,12.9086,0;5.5086,12.4085,0;3.942,13.525,0;3.0758,13.0253,0;3.259,13.7082,0;2.0019,4.24,0;2.0019,3.24,0;2.5019,3.74,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-4.5768,10.932,0;-5.4432,10.4326,0;-5.2597,11.1155,0;-.2481,1.5749,0;-.4311,2.2579,0;.4349,5.722,0;-.4311,5.222,0;2.2331,-4.0037,0;1.2331,-4.0034,0;2.5751,10.9273,0;3.441,10.4271,0;1.2328,-5.0034,0;2.2328,-5.0037,0;3.9412,11.2929,0;3.0754,11.7932,0;.0689,3.1239,0;.9349,2.6239,0;.9349,4.856,0;.0689,4.356,0;1.3009,1.7579,0;-.9981,6.338,0;2.1665,-2.7537,0;2.7576,9.3783,0;3.0309,1.7579,0;-2.4963,7.203,0;
Duplicates	CHEMBL107626_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107626_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107626_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107626_p0_t0.sdf