CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185449_s0_p0 (2527240)

Formula C₁₅H₁₇N₃O

MW 255.32

InChIKey QWEYEIQEXTTWJJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.5293

PSA 53.82

MR 84.3567

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.31585

PM7_Total_Energy_ev -2925.10766

PM7_Electronic_Energy_ev -20352.33626

PM7_Dipole_Debye 2.6799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 286.04

PM7_COSMO_Volue_cubic_ang 310.62

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.712913659628919

OPENEYE_Name (4~{a}~{S},8~{a}~{S})-2-(3-methylanilino)-6,7,8,8~{a}-tetrahydro-4~{a}~{H}-quinazolin-5-one

SMILES c1cc(cc(c1)NC2=NC3CCCC(=O)C3C=N2)C

Canonical_SMILES O=C1CCC[C@H]2[C@H]1C=NC(=N2)Nc1cccc(c1)C

InChI 1/C15H17N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13H,3,6-7H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H17N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13H,3,6-7H2,1H3,(H,17,18)/t12-,13+/m1/s1

AuxInfo 1/1/N:15,1,11,2,3,12,10,4,7,5,6,13,14,8,9,16,18,17,19/F:m/rA:36cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s10;s11;s7s8;s12s13;s5;d7s9;d9s14;s6s9;d8;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s18;/rC:5.2061,4.0213,0;4.3384,4.5186,0;5.2064,3.0161,0;3.4714,3.0156,0;3.4711,4.0208,0;4.3391,2.5082,0;2.6038,-.4989,0;.8679,-.4977,0;3.4735,1.0079,0;;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6056,4.5218,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;.8676,-1.4977,0;5.6387,4.2721,0;4.3383,5.0186,0;5.6402,2.7676,0;3.0377,2.7667,0;2.6038,-.9989,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.7365,-.5,0;2.1697,.7572,0;2.3551,4.0891,0;2.8561,4.9545,0;2.1729,4.7723,0;4.7725,1.2583,0;

Duplicates CHEMBL5185449_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p0.sdf

Formula	C₁₅H₁₇N₃O
MW	255.32
InChIKey	QWEYEIQEXTTWJJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.5293
PSA	53.82
MR	84.3567
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.31585
PM7_Total_Energy_ev	-2925.10766
PM7_Electronic_Energy_ev	-20352.33626
PM7_Dipole_Debye	2.6799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	286.04
PM7_COSMO_Volue_cubic_ang	310.62
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.712913659628919
OPENEYE_Name	(4~{a}~{S},8~{a}~{S})-2-(3-methylanilino)-6,7,8,8~{a}-tetrahydro-4~{a}~{H}-quinazolin-5-one
SMILES	c1cc(cc(c1)NC2=NC3CCCC(=O)C3C=N2)C
Canonical_SMILES	O=C1CCC[C@H]2[C@H]1C=NC(=N2)Nc1cccc(c1)C
InChI	1/C15H17N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13H,3,6-7H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H17N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13H,3,6-7H2,1H3,(H,17,18)/t12-,13+/m1/s1
AuxInfo	1/1/N:15,1,11,2,3,12,10,4,7,5,6,13,14,8,9,16,18,17,19/F:m/rA:36cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s10;s11;s7s8;s12s13;s5;d7s9;d9s14;s6s9;d8;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s18;/rC:5.2061,4.0213,0;4.3384,4.5186,0;5.2064,3.0161,0;3.4714,3.0156,0;3.4711,4.0208,0;4.3391,2.5082,0;2.6038,-.4989,0;.8679,-.4977,0;3.4735,1.0079,0;;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6056,4.5218,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;.8676,-1.4977,0;5.6387,4.2721,0;4.3383,5.0186,0;5.6402,2.7676,0;3.0377,2.7667,0;2.6038,-.9989,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.7365,-.5,0;2.1697,.7572,0;2.3551,4.0891,0;2.8561,4.9545,0;2.1729,4.7723,0;4.7725,1.2583,0;
Duplicates	CHEMBL5185449_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p0.sdf