CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191361_p7 (2533675)

Formula C₃₂H₄₇N₇O₄

MW 593.77

InChIKey VSEYIEDVOXUHFM-ZWRFIKEJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.71

logP 4.7444

PSA 117.72

MR 180.998

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 271.95287

PM7_Total_Energy_ev -7033.11567

PM7_Electronic_Energy_ev -72117.90461

PM7_Dipole_Debye 16.0265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.386

PM7_LUMO_Energy_ev -5.363

PM7_COSMO_Area_square_ang 634.52

PM7_COSMO_Volue_cubic_ang 744.94

PM7_Electron_Affinity_ev 5.363

PM7_Ionization_Energy_ev 12.386

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -8.8745

PM7_Electronigativity_ev 8.8745

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 11.214117933931368

OPENEYE_Name 6-[4-[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]piperazin-1-ium-1-yl]hexanehydroxamic acid

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N5CC[NH+](CC5)CCCCCC(=O)NO)OC)OC

Canonical_SMILES ONC(=O)CCCCC[N@@H+]1CCN(CC1)c1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC

InChI 1/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)/p+2/fC32H47N7O4/h33,36-38H/q+2

InChI_3D 1S/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)/p+2

AuxInfo 1/1/N:25,26,1,30,2,3,29,31,4,5,28,16,17,32,18,19,22,23,20,21,6,7,27,9,24,8,10,11,12,15,13,14,38,33,34,39,37,36,35,40,41,42,43/E:(5,6)(9,10)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;;s16;s17;;;s20;s21;s16s17;;;s9;s15;s28;s29;s30;s31;s10d14;d13s14;s14s20s21;s18s19s27;s22s23s32;s13s24;s15;d15;s39;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;s41;s36;s37;/rC:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;7.2028,-6.6359,0;8.066,-5.1308,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.194,-5.6307,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;8.3744,8.8619,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;4.1192,-2.374,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;8.0345,7.9214,0;7.6945,6.981,0;7.3546,6.0405,0;7.0147,5.1001,0;6.6748,4.1596,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.8085,-4.2626,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.7299,9.6265,0;9.3588,9.0377,0;8.0698,10.567,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.7712,-6.8884,0;8.066,-4.6308,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;4.2893,-1.9039,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0778,-5.5669,0;6.5753,-4.6995,0;8.5047,7.7515,0;7.5642,8.0914,0;8.1648,6.811,0;7.2243,7.1509,0;7.8249,5.8706,0;6.8844,6.2105,0;7.4849,4.9301,0;6.5445,5.27,0;7.145,3.9897,0;6.2046,4.3296,0;2.1707,-1.7489,0;7.2377,9.5386,0;7.7475,10.9493,0;4.637,-4.7322,0;6.5722,2.4262,0;

Duplicates CHEMBL5191361_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p7.sdf

Formula	C₃₂H₄₇N₇O₄
MW	593.77
InChIKey	VSEYIEDVOXUHFM-ZWRFIKEJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.71
logP	4.7444
PSA	117.72
MR	180.998
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	271.95287
PM7_Total_Energy_ev	-7033.11567
PM7_Electronic_Energy_ev	-72117.90461
PM7_Dipole_Debye	16.0265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.386
PM7_LUMO_Energy_ev	-5.363
PM7_COSMO_Area_square_ang	634.52
PM7_COSMO_Volue_cubic_ang	744.94
PM7_Electron_Affinity_ev	5.363
PM7_Ionization_Energy_ev	12.386
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-8.8745
PM7_Electronigativity_ev	8.8745
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	11.214117933931368
OPENEYE_Name	6-[4-[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]piperazin-1-ium-1-yl]hexanehydroxamic acid
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N5CC[NH+](CC5)CCCCCC(=O)NO)OC)OC
Canonical_SMILES	ONC(=O)CCCCC[N@@H+]1CCN(CC1)c1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC
InChI	1/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)/p+2/fC32H47N7O4/h33,36-38H/q+2
InChI_3D	1S/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)/p+2
AuxInfo	1/1/N:25,26,1,30,2,3,29,31,4,5,28,16,17,32,18,19,22,23,20,21,6,7,27,9,24,8,10,11,12,15,13,14,38,33,34,39,37,36,35,40,41,42,43/E:(5,6)(9,10)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;;s16;s17;;;s20;s21;s16s17;;;s9;s15;s28;s29;s30;s31;s10d14;d13s14;s14s20s21;s18s19s27;s22s23s32;s13s24;s15;d15;s39;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;s41;s36;s37;/rC:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;7.2028,-6.6359,0;8.066,-5.1308,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.194,-5.6307,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;8.3744,8.8619,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;4.1192,-2.374,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;8.0345,7.9214,0;7.6945,6.981,0;7.3546,6.0405,0;7.0147,5.1001,0;6.6748,4.1596,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.8085,-4.2626,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.7299,9.6265,0;9.3588,9.0377,0;8.0698,10.567,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.7712,-6.8884,0;8.066,-4.6308,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;4.2893,-1.9039,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0778,-5.5669,0;6.5753,-4.6995,0;8.5047,7.7515,0;7.5642,8.0914,0;8.1648,6.811,0;7.2243,7.1509,0;7.8249,5.8706,0;6.8844,6.2105,0;7.4849,4.9301,0;6.5445,5.27,0;7.145,3.9897,0;6.2046,4.3296,0;2.1707,-1.7489,0;7.2377,9.5386,0;7.7475,10.9493,0;4.637,-4.7322,0;6.5722,2.4262,0;
Duplicates	CHEMBL5191361_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p7.sdf