CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108789_p7 (9418)

Formula C₂₉H₂₇N₈O

MW 503.59

InChIKey CAKHSCOAOFPVHD-VTSFSWEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 3

XLogP3 0

XLogP 5.62

logP 7.6068

PSA 154.3

MR 155.842

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.42225

PM7_Total_Energy_ev -5703.2675

PM7_Electronic_Energy_ev -51385.85928

PM7_Dipole_Debye 33.9631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -4.093

PM7_COSMO_Area_square_ang 525.1

PM7_COSMO_Volue_cubic_ang 600.15

PM7_Electron_Affinity_ev 4.093

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 5.345

PM7_Global_Hardness_ev 2.6725

PM7_Global_Softness_ev 0.37418147801683815

PM7_Chemical_Potential_ev -6.7655

PM7_Electronigativity_ev 6.7655

PM7_Back_Donation_Energy_ev -0.668125

PM7_Electrophilicity_ev 8.563515481758653

OPENEYE_Name [(~{Z})-1-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]ethylideneamino]-(diaminomethylene)ammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=N[NH+]=C(N)N)C

Canonical_SMILES O=C(Nc1ccc(cc1)/C(=N[NH]=C(N)N)/C)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C29H26N8O/c1-18(36-37-28(30)31)19-10-12-21(13-11-19)33-29(38)34-22-16-14-20(15-17-22)32-27-23-6-2-4-8-25(23)35-26-9-5-3-7-24(26)27/h2-17H,1H3,(H,32,35)(H4,30,31,37)(H2,33,34,38)/p+1/fC29H27N8O/h32-34,37H,30-31H2/q+1

InChI_3D 1S/C29H27N8O/c1-18(36-37-28(30)31)19-10-12-21(13-11-19)33-29(38)34-22-16-14-20(15-17-22)32-27-23-6-2-4-8-25(23)35-26-9-5-3-7-24(26)27/h2-17,37H,30-31H2,1H3,(H,32,35)(H2,33,34,38)/b36-18-

AuxInfo 1/1/N:29,1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,26,19,22,23,24,17,18,20,21,25,27,28,33,34,35,36,37,30,31,32,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)(25,26)(30,31)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;s19;;;s26;s20d21;w26;d27s31;s27;s27;s22s25;s23s28;s24s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s33;s33;s34;s34;s35;s36;s37;s32;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5641,10.1606,0;9.2908,12.1652,0;6.7101,5.6479,0;6.6967,10.6583,0;2.6038,-1.5046,0;8.4288,10.6629,0;8.4261,11.6629,0;9.2881,13.1652,0;10.1581,11.6675,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;5.8427,6.1456,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;6.4479,10.2246,0;6.9456,11.092,0;6.263,10.9071,0;8.8544,13.4141,0;9.7204,13.4164,0;10.5905,11.9187,0;10.1595,11.1675,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;7.9924,11.9117,0;

Duplicates CHEMBL108789_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108789_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108789_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108789_p7.sdf

Formula	C₂₉H₂₇N₈O
MW	503.59
InChIKey	CAKHSCOAOFPVHD-VTSFSWEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	3
XLogP3	0
XLogP	5.62
logP	7.6068
PSA	154.3
MR	155.842
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.42225
PM7_Total_Energy_ev	-5703.2675
PM7_Electronic_Energy_ev	-51385.85928
PM7_Dipole_Debye	33.9631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-4.093
PM7_COSMO_Area_square_ang	525.1
PM7_COSMO_Volue_cubic_ang	600.15
PM7_Electron_Affinity_ev	4.093
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	5.345
PM7_Global_Hardness_ev	2.6725
PM7_Global_Softness_ev	0.37418147801683815
PM7_Chemical_Potential_ev	-6.7655
PM7_Electronigativity_ev	6.7655
PM7_Back_Donation_Energy_ev	-0.668125
PM7_Electrophilicity_ev	8.563515481758653
OPENEYE_Name	[(~{Z})-1-[4-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]phenyl]ethylideneamino]-(diaminomethylene)ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)C(=N[NH+]=C(N)N)C
Canonical_SMILES	O=C(Nc1ccc(cc1)/C(=N[NH]=C(N)N)/C)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C29H26N8O/c1-18(36-37-28(30)31)19-10-12-21(13-11-19)33-29(38)34-22-16-14-20(15-17-22)32-27-23-6-2-4-8-25(23)35-26-9-5-3-7-24(26)27/h2-17H,1H3,(H,32,35)(H4,30,31,37)(H2,33,34,38)/p+1/fC29H27N8O/h32-34,37H,30-31H2/q+1
InChI_3D	1S/C29H27N8O/c1-18(36-37-28(30)31)19-10-12-21(13-11-19)33-29(38)34-22-16-14-20(15-17-22)32-27-23-6-2-4-8-25(23)35-26-9-5-3-7-24(26)27/h2-17,37H,30-31H2,1H3,(H,32,35)(H2,33,34,38)/b36-18-
AuxInfo	1/1/N:29,1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,26,19,22,23,24,17,18,20,21,25,27,28,33,34,35,36,37,30,31,32,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)(25,26)(30,31)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;s19;;;s26;s20d21;w26;d27s31;s27;s27;s22s25;s23s28;s24s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s29;s33;s33;s34;s34;s35;s36;s37;s32;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.4356,8.6654,0;6.7006,8.6608,0;.8679,-1.5033,0;4.3422,-1.5068,0;8.4383,7.6602,0;6.7033,7.6556,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;7.5667,9.1606,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;7.5721,7.1502,0;5.8481,4.1456,0;2.6012,.5067,0;7.5641,10.1606,0;9.2908,12.1652,0;6.7101,5.6479,0;6.6967,10.6583,0;2.6038,-1.5046,0;8.4288,10.6629,0;8.4261,11.6629,0;9.2881,13.1652,0;10.1581,11.6675,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7128,4.6479,0;5.8427,6.1456,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;8.8676,8.9172,0;6.2673,8.9103,0;.8677,-2.0033,0;4.3417,-2.0068,0;8.8727,7.4127,0;6.2702,7.4057,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;6.4479,10.2246,0;6.9456,11.092,0;6.263,10.9071,0;8.8544,13.4141,0;9.7204,13.4164,0;10.5905,11.9187,0;10.1595,11.1675,0;2.1628,2.5055,0;8.0085,5.9014,0;7.1465,4.3991,0;7.9924,11.9117,0;
Duplicates	CHEMBL108789_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108789_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108789_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108789_p7.sdf