CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192378 (2534752)

Formula C₃₀H₂₉N₃O₂S

MW 495.64

InChIKey HMIXIAUJFRFPRY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.01

logP 7.7594

PSA 93.32

MR 150.534

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.64142

PM7_Total_Energy_ev -5401.82108

PM7_Electronic_Energy_ev -52497.26802

PM7_Dipole_Debye 9.54694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 493.92

PM7_COSMO_Volue_cubic_ang 609.74

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 3.3984414198303434

OPENEYE_Name 6-~{tert}-butyl-4-[[4-(2,4-dimethylanilino)quinazolin-2-yl]sulfanylmethyl]chromen-2-one

SMILES c1ccc2c(c1)c(nc(n2)SCc3c4cc(ccc4oc(=O)c3)C(C)(C)C)Nc5ccc(cc5C)C

Canonical_SMILES Cc1ccc(c(c1)C)Nc1nc(SCc2cc(=O)oc3c2cc(cc3)C(C)(C)C)nc2c1cccc2

InChI 1/C30H29N3O2S/c1-18-10-12-24(19(2)14-18)31-28-22-8-6-7-9-25(22)32-29(33-28)36-17-20-15-27(34)35-26-13-11-21(16-23(20)26)30(3,4)5/h6-16H,17H2,1-5H3,(H,31,32,33)/f/h31H

InChI_3D 1S/C30H29N3O2S/c1-18-10-12-24(19(2)14-18)31-28-22-8-6-7-9-25(22)32-29(33-28)36-17-20-15-27(34)35-26-13-11-21(16-23(20)26)30(3,4)5/h6-16H,17H2,1-5H3,(H,31,32,33)

AuxInfo 1/1/N:24,25,26,27,28,1,2,3,6,4,5,7,8,10,21,9,29,14,15,22,13,11,12,17,16,18,23,19,20,30,33,31,32,34,35,36/E:(3,4,5)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s9;s5d9;s4d10;s10;d6s11;s7d15;s8d12;s11;;;s12d21;s21;s14;s15;;;;s22;s13s26s27s28;s16d20;d19s20;s17s19;d23;s18s23;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;/rC:;0,1.0056,0;.8679,-.4977,0;5.2137,-2.0043,0;8.6752,2.0162,0;.8679,1.5135,0;4.3432,-1.5016,0;8.6843,1.0104,0;6.9391,2.0109,0;4.3461,-3.5068,0;1.7371,0,0;6.9382,1.0109,0;7.8027,2.5163,0;5.2107,-3.0043,0;3.4756,-3.0041,0;1.7358,1.0056,0;3.4697,-1.999,0;7.8111,.5089,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0707,-.4976,0;6.0717,.5087,0;6.9437,-.9995,0;6.0767,-3.5044,0;2.611,-3.5066,0;6.7982,3.5118,0;8.7982,3.5208,0;7.7937,4.5163,0;5.2056,1.0084,0;7.7982,3.5163,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9444,-1.9995,0;7.8178,-.4952,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6471,-1.7549,0;9.1067,2.2688,0;.8679,2.0135,0;4.3447,-1.0016,0;9.1181,.7619,0;6.5055,2.2598,0;4.3467,-4.0068,0;5.6378,-.7477,0;5.8266,-3.9374,0;6.3267,-3.0714,0;6.5097,-3.7544,0;2.3597,-3.0743,0;2.1787,-3.7578,0;2.8622,-3.9389,0;6.8004,3.0118,0;6.7959,4.0118,0;6.2982,3.5096,0;8.7959,4.0208,0;8.8004,3.0208,0;9.2982,3.5231,0;7.2937,4.5141,0;8.2937,4.5186,0;7.7914,5.0163,0;4.9557,.5754,0;5.4554,1.4415,0;2.1707,-1.7489,0;

Duplicates CHEMBL5192378

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192378.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192378.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192378.sdf

Formula	C₃₀H₂₉N₃O₂S
MW	495.64
InChIKey	HMIXIAUJFRFPRY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.01
logP	7.7594
PSA	93.32
MR	150.534
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.64142
PM7_Total_Energy_ev	-5401.82108
PM7_Electronic_Energy_ev	-52497.26802
PM7_Dipole_Debye	9.54694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	493.92
PM7_COSMO_Volue_cubic_ang	609.74
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	3.3984414198303434
OPENEYE_Name	6-~{tert}-butyl-4-[[4-(2,4-dimethylanilino)quinazolin-2-yl]sulfanylmethyl]chromen-2-one
SMILES	c1ccc2c(c1)c(nc(n2)SCc3c4cc(ccc4oc(=O)c3)C(C)(C)C)Nc5ccc(cc5C)C
Canonical_SMILES	Cc1ccc(c(c1)C)Nc1nc(SCc2cc(=O)oc3c2cc(cc3)C(C)(C)C)nc2c1cccc2
InChI	1/C30H29N3O2S/c1-18-10-12-24(19(2)14-18)31-28-22-8-6-7-9-25(22)32-29(33-28)36-17-20-15-27(34)35-26-13-11-21(16-23(20)26)30(3,4)5/h6-16H,17H2,1-5H3,(H,31,32,33)/f/h31H
InChI_3D	1S/C30H29N3O2S/c1-18-10-12-24(19(2)14-18)31-28-22-8-6-7-9-25(22)32-29(33-28)36-17-20-15-27(34)35-26-13-11-21(16-23(20)26)30(3,4)5/h6-16H,17H2,1-5H3,(H,31,32,33)
AuxInfo	1/1/N:24,25,26,27,28,1,2,3,6,4,5,7,8,10,21,9,29,14,15,22,13,11,12,17,16,18,23,19,20,30,33,31,32,34,35,36/E:(3,4,5)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s9;s5d9;s4d10;s10;d6s11;s7d15;s8d12;s11;;;s12d21;s21;s14;s15;;;;s22;s13s26s27s28;s16d20;d19s20;s17s19;d23;s18s23;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;/rC:;0,1.0056,0;.8679,-.4977,0;5.2137,-2.0043,0;8.6752,2.0162,0;.8679,1.5135,0;4.3432,-1.5016,0;8.6843,1.0104,0;6.9391,2.0109,0;4.3461,-3.5068,0;1.7371,0,0;6.9382,1.0109,0;7.8027,2.5163,0;5.2107,-3.0043,0;3.4756,-3.0041,0;1.7358,1.0056,0;3.4697,-1.999,0;7.8111,.5089,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0707,-.4976,0;6.0717,.5087,0;6.9437,-.9995,0;6.0767,-3.5044,0;2.611,-3.5066,0;6.7982,3.5118,0;8.7982,3.5208,0;7.7937,4.5163,0;5.2056,1.0084,0;7.7982,3.5163,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9444,-1.9995,0;7.8178,-.4952,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6471,-1.7549,0;9.1067,2.2688,0;.8679,2.0135,0;4.3447,-1.0016,0;9.1181,.7619,0;6.5055,2.2598,0;4.3467,-4.0068,0;5.6378,-.7477,0;5.8266,-3.9374,0;6.3267,-3.0714,0;6.5097,-3.7544,0;2.3597,-3.0743,0;2.1787,-3.7578,0;2.8622,-3.9389,0;6.8004,3.0118,0;6.7959,4.0118,0;6.2982,3.5096,0;8.7959,4.0208,0;8.8004,3.0208,0;9.2982,3.5231,0;7.2937,4.5141,0;8.2937,4.5186,0;7.7914,5.0163,0;4.9557,.5754,0;5.4554,1.4415,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5192378
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192378.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192378.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192378.sdf