CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195542_s0 (2538272)

Formula C₁₆H₁₅ClN₂O

MW 286.76

InChIKey YWXAKPOHVSEBCL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.2777

PSA 41.13

MR 88.1019

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.43794

PM7_Total_Energy_ev -3102.56914

PM7_Electronic_Energy_ev -21722.67155

PM7_Dipole_Debye 7.80229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 299.6

PM7_COSMO_Volue_cubic_ang 328.65

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.6212184210526317

OPENEYE_Name (2~{R})-5-chloro-2-(2,4-dimethylphenyl)-2,3-dihydro-1~{H}-quinazolin-4-one

SMILES c1cc2c(c(c1)Cl)C(=O)NC(N2)c3ccc(cc3C)C

Canonical_SMILES Cc1ccc(c(c1)C)[C@H]1NC(=O)c2c(N1)cccc2Cl

InChI 1/C16H15ClN2O/c1-9-6-7-11(10(2)8-9)15-18-13-5-3-4-12(17)14(13)16(20)19-15/h3-8,15,18H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H15ClN2O/c1-9-6-7-11(10(2)8-9)15-18-13-5-3-4-12(17)14(13)16(20)19-15/h3-8,15,18H,1-2H3,(H,19,20)/t15-/m1/s1

AuxInfo 1/1/N:15,16,1,5,4,3,2,6,9,10,8,12,11,7,14,13,20,17,18,19/F:m/rA:35cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3d6;s6d8;s4d7;d5s7;s7;s8;s9;s10;s11s14;s13s14;d13;s12;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:0,1.0056,0;3.4237,3.4205,0;3.7657,4.3602,0;.8679,1.5135,0;;5.3979,3.7715,0;1.7371,0,0;4.0721,2.6524,0;4.7495,4.5396,0;5.0624,2.824,0;1.7358,1.0056,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;5.0874,5.4808,0;5.7075,2.0598,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;2.9314,3.3329,0;3.4432,4.7423,0;.8679,2.0135,0;-.4326,-.2506,0;5.8898,3.8612,0;3.966,.9214,0;5.558,5.3119,0;4.6168,5.6497,0;5.2563,5.9514,0;6.0896,2.3823,0;5.3254,1.7373,0;6.03,1.6777,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL5195542_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195542_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195542_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195542_s0.sdf

Formula	C₁₆H₁₅ClN₂O
MW	286.76
InChIKey	YWXAKPOHVSEBCL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.2777
PSA	41.13
MR	88.1019
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.43794
PM7_Total_Energy_ev	-3102.56914
PM7_Electronic_Energy_ev	-21722.67155
PM7_Dipole_Debye	7.80229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	299.6
PM7_COSMO_Volue_cubic_ang	328.65
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.6212184210526317
OPENEYE_Name	(2~{R})-5-chloro-2-(2,4-dimethylphenyl)-2,3-dihydro-1~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)Cl)C(=O)NC(N2)c3ccc(cc3C)C
Canonical_SMILES	Cc1ccc(c(c1)C)[C@H]1NC(=O)c2c(N1)cccc2Cl
InChI	1/C16H15ClN2O/c1-9-6-7-11(10(2)8-9)15-18-13-5-3-4-12(17)14(13)16(20)19-15/h3-8,15,18H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H15ClN2O/c1-9-6-7-11(10(2)8-9)15-18-13-5-3-4-12(17)14(13)16(20)19-15/h3-8,15,18H,1-2H3,(H,19,20)/t15-/m1/s1
AuxInfo	1/1/N:15,16,1,5,4,3,2,6,9,10,8,12,11,7,14,13,20,17,18,19/F:m/rA:35cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3d6;s6d8;s4d7;d5s7;s7;s8;s9;s10;s11s14;s13s14;d13;s12;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:0,1.0056,0;3.4237,3.4205,0;3.7657,4.3602,0;.8679,1.5135,0;;5.3979,3.7715,0;1.7371,0,0;4.0721,2.6524,0;4.7495,4.5396,0;5.0624,2.824,0;1.7358,1.0056,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;5.0874,5.4808,0;5.7075,2.0598,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;2.9314,3.3329,0;3.4432,4.7423,0;.8679,2.0135,0;-.4326,-.2506,0;5.8898,3.8612,0;3.966,.9214,0;5.558,5.3119,0;4.6168,5.6497,0;5.2563,5.9514,0;6.0896,2.3823,0;5.3254,1.7373,0;6.03,1.6777,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL5195542_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195542_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195542_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195542_s0.sdf