CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100735_p0_t0 (780)

Formula C₂₃H₂₇N₅O₂S

MW 437.56

InChIKey KIPNTFREYBTTKV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.648

PSA 101.88

MR 134.497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.87687

PM7_Total_Energy_ev -4885.68844

PM7_Electronic_Energy_ev -42832.73832

PM7_Dipole_Debye 5.80773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 454.26

PM7_COSMO_Volue_cubic_ang 527.51

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.199366625310174

OPENEYE_Name (1~{E})-~{N}-benzyl-4-(6-ethoxy-7-methoxy-quinazolin-4-yl)piperazine-1-carboximidothioic acid

SMILES c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OCC)S

Canonical_SMILES CCOc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=NCc1ccccc1)/S

InChI 1/C23H27N5O2S/c1-3-30-21-13-18-19(14-20(21)29-2)25-16-26-22(18)27-9-11-28(12-10-27)23(31)24-15-17-7-5-4-6-8-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,24,31)/f/h31H

InChI_3D 1S/C23H27N5O2S/c1-3-30-21-13-18-19(14-20(21)29-2)25-16-26-22(18)27-9-11-28(12-10-27)23(31)24-15-17-7-5-4-6-8-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,24,31)

AuxInfo 1/1/N:20,21,23,1,2,3,4,5,16,17,18,19,6,7,22,8,10,9,11,13,12,14,15,26,24,25,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;;;s10;s20;d8s11;s8d14;w15s22;s14s16s17;s15s18s19;s13s21;s12s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;/rC:1.7371,-9.7694,0;.8696,-9.2719,0;2.6046,-9.272,0;.8697,-8.2667,0;2.6047,-8.2668,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7372,-7.759,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8624,-2.5013,0;-.8704,2.5031,0;1.7373,-6.759,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8675,1.5031,0;-.8653,-.5013,0;3.4694,-5.7592,0;1.737,-10.2694,0;.4369,-9.5225,0;3.0372,-9.5227,0;.436,-8.0179,0;3.0385,-8.0181,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;1.2373,-6.759,0;2.2373,-6.7591,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.4694,-6.2592,0;

Duplicates CHEMBL100735_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100735_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100735_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100735_p0_t0.sdf

Formula	C₂₃H₂₇N₅O₂S
MW	437.56
InChIKey	KIPNTFREYBTTKV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.648
PSA	101.88
MR	134.497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.87687
PM7_Total_Energy_ev	-4885.68844
PM7_Electronic_Energy_ev	-42832.73832
PM7_Dipole_Debye	5.80773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	454.26
PM7_COSMO_Volue_cubic_ang	527.51
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.199366625310174
OPENEYE_Name	(1~{E})-~{N}-benzyl-4-(6-ethoxy-7-methoxy-quinazolin-4-yl)piperazine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OCC)S
Canonical_SMILES	CCOc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=NCc1ccccc1)/S
InChI	1/C23H27N5O2S/c1-3-30-21-13-18-19(14-20(21)29-2)25-16-26-22(18)27-9-11-28(12-10-27)23(31)24-15-17-7-5-4-6-8-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,24,31)/f/h31H
InChI_3D	1S/C23H27N5O2S/c1-3-30-21-13-18-19(14-20(21)29-2)25-16-26-22(18)27-9-11-28(12-10-27)23(31)24-15-17-7-5-4-6-8-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,24,31)
AuxInfo	1/1/N:20,21,23,1,2,3,4,5,16,17,18,19,6,7,22,8,10,9,11,13,12,14,15,26,24,25,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s9;s6;s7d12;s9;;;;s16;s17;;;s10;s20;d8s11;s8d14;w15s22;s14s16s17;s15s18s19;s13s21;s12s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;/rC:1.7371,-9.7694,0;.8696,-9.2719,0;2.6046,-9.272,0;.8697,-8.2667,0;2.6047,-8.2668,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7372,-7.759,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8624,-2.5013,0;-.8704,2.5031,0;1.7373,-6.759,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-.8675,1.5031,0;-.8653,-.5013,0;3.4694,-5.7592,0;1.737,-10.2694,0;.4369,-9.5225,0;3.0372,-9.5227,0;.436,-8.0179,0;3.0385,-8.0181,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;1.2373,-6.759,0;2.2373,-6.7591,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.4694,-6.2592,0;
Duplicates	CHEMBL100735_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100735_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100735_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100735_p0_t0.sdf