CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104615_p0_t0 (4794)

Formula C₄₃H₅₁N₁₁O₈

MW 849.95

InChIKey LNERTESFKPZEMY-GIEMBLMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 120

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 19

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 1.42

logP 6.8928

PSA 257.54

MR 241.082

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.65982

PM7_Total_Energy_ev -10373.07598

PM7_Electronic_Energy_ev -142651.45638

PM7_Dipole_Debye 16.34706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -2.264

PM7_COSMO_Area_square_ang 680.35

PM7_COSMO_Volue_cubic_ang 1020.34

PM7_Electron_Affinity_ev 2.264

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 6.281

PM7_Global_Hardness_ev 3.1405

PM7_Global_Softness_ev 0.31842063365706097

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -0.785125

PM7_Electrophilicity_ev 4.650313684126732

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-9-hydroxy-7-nitro-acridin-1-yl]amino]propyl-methyl-amino]propylamino]-9-hydroxy-7-nitro-acridine-4-carboxamide

SMILES c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)[N+](=O)[O-])NCCCN(C)CCCNc4ccc(c5c4c(c6cc(ccc6n5)[N+](=O)[O-])O)C(=O)NCCN(C)C

Canonical_SMILES CN(CCCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)[N](=O)O)C(=O)NCCN(C)C)CCCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)[N](=O)O)C(=O)NCCN(C)C

InChI 1/C43H51N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/f/h46-47,55-56H

InChI_3D 1S/C43H53N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)(H,59,60)(H,61,62)

AuxInfo 1/1/N:29,30,31,32,33,34,35,7,8,1,2,3,4,5,6,36,37,40,41,38,39,42,43,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,46,47,48,49,44,45,50,51,52,53,54,61,62,57,58,55,59,56,60/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)(59,60,61,62)/gE:(1,2)(3,4)/F:m/E:m/CRV:53.5,54.5/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+N+O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;d11s13;d12s14;s15;s16;;;;;;;;s34;s35;s34;s35;;;s40;s41;d17s19;d18s20;s21s36;s22s37;s27s40;s28s41;s29s30s42;s31s32s43;s33s38s39;s23;s24;s53;s54;d27;d28;d53;d54;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;s61;s62;/rC:0,-1.0057,0;-7.8032,3.5163,0;4.3422,-1.5068,0;-10.4083,.0064,0;;-6.9322,3.0135,0;5.2158,-1.0053,0;-10.4107,-1.0009,0;4.3415,.5094,0;-8.6618,-1.0011,0;3.4735,.0022,0;-8.6671,.0042,0;1.7358,0,0;-7.8001,1.5102,0;.8679,-1.5033,0;-8.6681,3.0135,0;3.4738,-1.0059,0;-9.5403,.508,0;1.7371,-1.0057,0;-8.6717,2.012,0;.8679,.5079,0;-6.9263,2.0079,0;5.2154,.0028,0;-9.5375,-1.5046,0;2.6012,.5067,0;-7.794,.5074,0;.8676,-2.5033,0;-9.5339,3.5138,0;.8663,-6.5033,0;2.5983,-6.5039,0;-12.1309,7.0146,0;-12.9974,5.5149,0;-2.5962,4.5079,0;-.8642,2.5079,0;-4.3283,2.5079,0;.0019,2.0079,0;-5.1943,2.0079,0;-1.7302,3.0079,0;-3.4622,3.0079,0;1.7331,-4.0036,0;-10.3995,5.0141,0;1.7328,-5.0036,0;-11.2653,5.5143,0;2.6038,-1.5046,0;-9.5372,1.5108,0;.8679,1.5079,0;-6.0603,1.5079,0;1.7334,-3.0036,0;-9.5336,4.5138,0;1.7325,-6.0036,0;-12.1312,6.0146,0;-2.5962,3.5079,0;6.0818,.5022,0;-9.5382,-2.5046,0;6.0824,1.5022,0;-8.6725,-3.0052,0;.0014,-3.003,0;-10.4001,3.0141,0;6.9475,.0016,0;-10.4046,-3.004,0;2.5985,1.5067,0;-6.9267,.0097,0;-.4326,-1.2564,0;-7.8039,4.0163,0;4.3417,-2.0068,0;-10.841,.2569,0;-.4337,.2487,0;-6.5,3.2647,0;5.6486,-1.2557,0;-10.844,-1.2504,0;4.3406,1.0094,0;-8.2284,-1.2503,0;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;-11.6309,7.0145,0;-12.6309,7.0148,0;-12.1307,7.5146,0;-13.2473,5.948,0;-12.7475,5.0818,0;-13.4305,5.265,0;-3.0962,4.5079,0;-2.0962,4.5079,0;-2.5962,5.0079,0;-1.1142,2.0749,0;-.6142,2.9409,0;-4.5783,2.9409,0;-4.0783,2.0749,0;.2519,2.4409,0;-.2481,1.5749,0;-4.9443,1.5749,0;-5.4443,2.4409,0;-1.9802,2.5749,0;-1.4802,3.4409,0;-3.7122,3.4409,0;-3.2122,2.5749,0;2.2331,-4.0037,0;1.2331,-4.0034,0;-10.6496,4.5811,0;-10.1493,5.447,0;1.2328,-5.0034,0;2.2328,-5.0037,0;-11.0152,5.9473,0;-11.5155,5.0814,0;1.3009,1.7579,0;-6.0603,1.0079,0;2.1665,-2.7537,0;-9.1005,4.7636,0;3.0309,1.7579,0;-6.9253,-.4903,0;

Duplicates CHEMBL104615_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t0.sdf

Formula	C₄₃H₅₁N₁₁O₈
MW	849.95
InChIKey	LNERTESFKPZEMY-GIEMBLMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	120
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	19
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	1.42
logP	6.8928
PSA	257.54
MR	241.082
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.65982
PM7_Total_Energy_ev	-10373.07598
PM7_Electronic_Energy_ev	-142651.45638
PM7_Dipole_Debye	16.34706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-2.264
PM7_COSMO_Area_square_ang	680.35
PM7_COSMO_Volue_cubic_ang	1020.34
PM7_Electron_Affinity_ev	2.264
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	6.281
PM7_Global_Hardness_ev	3.1405
PM7_Global_Softness_ev	0.31842063365706097
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-0.785125
PM7_Electrophilicity_ev	4.650313684126732
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]-9-hydroxy-7-nitro-acridin-1-yl]amino]propyl-methyl-amino]propylamino]-9-hydroxy-7-nitro-acridine-4-carboxamide
SMILES	c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)[N+](=O)[O-])NCCCN(C)CCCNc4ccc(c5c4c(c6cc(ccc6n5)[N+](=O)[O-])O)C(=O)NCCN(C)C
Canonical_SMILES	CN(CCCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)[N](=O)O)C(=O)NCCN(C)C)CCCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)[N](=O)O)C(=O)NCCN(C)C
InChI	1/C43H51N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/f/h46-47,55-56H
InChI_3D	1S/C43H53N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)(H,59,60)(H,61,62)
AuxInfo	1/1/N:29,30,31,32,33,34,35,7,8,1,2,3,4,5,6,36,37,40,41,38,39,42,43,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,46,47,48,49,44,45,50,51,52,53,54,61,62,57,58,55,59,56,60/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)(59,60,61,62)/gE:(1,2)(3,4)/F:m/E:m/CRV:53.5,54.5/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+N+O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;d11s13;d12s14;s15;s16;;;;;;;;s34;s35;s34;s35;;;s40;s41;d17s19;d18s20;s21s36;s22s37;s27s40;s28s41;s29s30s42;s31s32s43;s33s38s39;s23;s24;s53;s54;d27;d28;d53;d54;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;s61;s62;/rC:0,-1.0057,0;-7.8032,3.5163,0;4.3422,-1.5068,0;-10.4083,.0064,0;;-6.9322,3.0135,0;5.2158,-1.0053,0;-10.4107,-1.0009,0;4.3415,.5094,0;-8.6618,-1.0011,0;3.4735,.0022,0;-8.6671,.0042,0;1.7358,0,0;-7.8001,1.5102,0;.8679,-1.5033,0;-8.6681,3.0135,0;3.4738,-1.0059,0;-9.5403,.508,0;1.7371,-1.0057,0;-8.6717,2.012,0;.8679,.5079,0;-6.9263,2.0079,0;5.2154,.0028,0;-9.5375,-1.5046,0;2.6012,.5067,0;-7.794,.5074,0;.8676,-2.5033,0;-9.5339,3.5138,0;.8663,-6.5033,0;2.5983,-6.5039,0;-12.1309,7.0146,0;-12.9974,5.5149,0;-2.5962,4.5079,0;-.8642,2.5079,0;-4.3283,2.5079,0;.0019,2.0079,0;-5.1943,2.0079,0;-1.7302,3.0079,0;-3.4622,3.0079,0;1.7331,-4.0036,0;-10.3995,5.0141,0;1.7328,-5.0036,0;-11.2653,5.5143,0;2.6038,-1.5046,0;-9.5372,1.5108,0;.8679,1.5079,0;-6.0603,1.5079,0;1.7334,-3.0036,0;-9.5336,4.5138,0;1.7325,-6.0036,0;-12.1312,6.0146,0;-2.5962,3.5079,0;6.0818,.5022,0;-9.5382,-2.5046,0;6.0824,1.5022,0;-8.6725,-3.0052,0;.0014,-3.003,0;-10.4001,3.0141,0;6.9475,.0016,0;-10.4046,-3.004,0;2.5985,1.5067,0;-6.9267,.0097,0;-.4326,-1.2564,0;-7.8039,4.0163,0;4.3417,-2.0068,0;-10.841,.2569,0;-.4337,.2487,0;-6.5,3.2647,0;5.6486,-1.2557,0;-10.844,-1.2504,0;4.3406,1.0094,0;-8.2284,-1.2503,0;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;-11.6309,7.0145,0;-12.6309,7.0148,0;-12.1307,7.5146,0;-13.2473,5.948,0;-12.7475,5.0818,0;-13.4305,5.265,0;-3.0962,4.5079,0;-2.0962,4.5079,0;-2.5962,5.0079,0;-1.1142,2.0749,0;-.6142,2.9409,0;-4.5783,2.9409,0;-4.0783,2.0749,0;.2519,2.4409,0;-.2481,1.5749,0;-4.9443,1.5749,0;-5.4443,2.4409,0;-1.9802,2.5749,0;-1.4802,3.4409,0;-3.7122,3.4409,0;-3.2122,2.5749,0;2.2331,-4.0037,0;1.2331,-4.0034,0;-10.6496,4.5811,0;-10.1493,5.447,0;1.2328,-5.0034,0;2.2328,-5.0037,0;-11.0152,5.9473,0;-11.5155,5.0814,0;1.3009,1.7579,0;-6.0603,1.0079,0;2.1665,-2.7537,0;-9.1005,4.7636,0;3.0309,1.7579,0;-6.9253,-.4903,0;
Duplicates	CHEMBL104615_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t0.sdf