CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104924_p0_t0 (5116)

Formula C₂₂H₂₃N₅O₄S

MW 453.51

InChIKey FHWIMRLSJGLGFL-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.0876

PSA 139.18

MR 132.4

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.63285

PM7_Total_Energy_ev -5299.69434

PM7_Electronic_Energy_ev -46347.64039

PM7_Dipole_Debye 3.04724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 442.87

PM7_COSMO_Volue_cubic_ang 521.89

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 3.286180624187256

OPENEYE_Name 3-[(~{E})-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-sulfanyl-methylene]amino]benzoic acid

SMILES c1cc(cc(c1)N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)C(=O)O

Canonical_SMILES COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1cccc(c1)C(=O)O)/S

InChI 1/C22H23N5O4S/c1-30-18-11-16-17(12-19(18)31-2)23-13-24-20(16)26-6-8-27(9-7-26)22(32)25-15-5-3-4-14(10-15)21(28)29/h3-5,10-13H,6-9H2,1-2H3,(H,25,32)(H,28,29)/f/h28,32H

InChI_3D 1S/C22H23N5O4S/c1-30-18-11-16-17(12-19(18)31-2)23-13-24-20(16)26-6-8-27(9-7-26)22(32)25-15-5-3-4-14(10-15)21(28)29/h3-5,10-13H,6-9H2,1-2H3,(H,25,32)(H,28,29)

AuxInfo 1/1/N:21,22,1,2,3,17,18,19,20,5,4,6,7,9,11,8,10,12,13,14,15,16,23,24,25,26,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:21,22,1,2,3,17,18,19,20,5,4,6,7,9,11,8,10,12,13,14,15,16,23,24,25,26,27,29,28,30,31,32/E:(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d6s8;d3s5;s4;s6d12;s8;s9;;;;s17;s18;;;d7s10;s7d14;s11w16;s14s17s18;s16s19s20;d15;s15;s12s21;s13s22;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s29;s32;/rC:2.6047,-8.272,0;1.7371,-8.7694,0;2.6048,-7.2668,0;.8679,-.4977,0;.8698,-7.2667,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;.8697,-8.2719,0;1.7358,1.0056,0;1.7373,-6.759,0;;0,1.0056,0;2.6038,-.4989,0;.0043,-8.7731,0;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;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;.0057,-9.7731,0;-.8624,-8.2743,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;3.0373,-8.5227,0;1.7371,-9.2694,0;3.0385,-7.0181,0;.8677,-.9977,0;.436,-7.0179,0;.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.295,-8.5248,0;3.9025,-5.5092,0;

Duplicates CHEMBL104924_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104924_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104924_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104924_p0_t0.sdf

Formula	C₂₂H₂₃N₅O₄S
MW	453.51
InChIKey	FHWIMRLSJGLGFL-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.0876
PSA	139.18
MR	132.4
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.63285
PM7_Total_Energy_ev	-5299.69434
PM7_Electronic_Energy_ev	-46347.64039
PM7_Dipole_Debye	3.04724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	442.87
PM7_COSMO_Volue_cubic_ang	521.89
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	3.286180624187256
OPENEYE_Name	3-[(~{E})-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-sulfanyl-methylene]amino]benzoic acid
SMILES	c1cc(cc(c1)N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)C(=O)O
Canonical_SMILES	COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1cccc(c1)C(=O)O)/S
InChI	1/C22H23N5O4S/c1-30-18-11-16-17(12-19(18)31-2)23-13-24-20(16)26-6-8-27(9-7-26)22(32)25-15-5-3-4-14(10-15)21(28)29/h3-5,10-13H,6-9H2,1-2H3,(H,25,32)(H,28,29)/f/h28,32H
InChI_3D	1S/C22H23N5O4S/c1-30-18-11-16-17(12-19(18)31-2)23-13-24-20(16)26-6-8-27(9-7-26)22(32)25-15-5-3-4-14(10-15)21(28)29/h3-5,10-13H,6-9H2,1-2H3,(H,25,32)(H,28,29)
AuxInfo	1/1/N:21,22,1,2,3,17,18,19,20,5,4,6,7,9,11,8,10,12,13,14,15,16,23,24,25,26,27,28,29,30,31,32/E:(6,7)(8,9)(28,29)/F:21,22,1,2,3,17,18,19,20,5,4,6,7,9,11,8,10,12,13,14,15,16,23,24,25,26,27,29,28,30,31,32/E:(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s2d5;d6s8;d3s5;s4;s6d12;s8;s9;;;;s17;s18;;;d7s10;s7d14;s11w16;s14s17s18;s16s19s20;d15;s15;s12s21;s13s22;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s29;s32;/rC:2.6047,-8.272,0;1.7371,-8.7694,0;2.6048,-7.2668,0;.8679,-.4977,0;.8698,-7.2667,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;.8697,-8.2719,0;1.7358,1.0056,0;1.7373,-6.759,0;;0,1.0056,0;2.6038,-.4989,0;.0043,-8.7731,0;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;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;.0057,-9.7731,0;-.8624,-8.2743,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;3.0373,-8.5227,0;1.7371,-9.2694,0;3.0385,-7.0181,0;.8677,-.9977,0;.436,-7.0179,0;.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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.295,-8.5248,0;3.9025,-5.5092,0;
Duplicates	CHEMBL104924_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104924_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104924_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104924_p0_t0.sdf