CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196573 (2539377)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey AQKIDJVVDJFWLH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 5.6189

PSA 32.34

MR 116.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.17274

PM7_Total_Energy_ev -3898.06573

PM7_Electronic_Energy_ev -36483.10428

PM7_Dipole_Debye 5.68974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 372.88

PM7_COSMO_Volue_cubic_ang 466.65

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.2575

PM7_Electronigativity_ev 4.2575

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.186790475328749

OPENEYE_Name (1~{S})-1-benzyl-2,2-diisobutyl-3~{H}-quinazolin-4-one

SMILES c1ccc(cc1)CN2c3ccccc3C(=O)NC2(CC(C)C)CC(C)C

Canonical_SMILES CC(CC1(CC(C)C)NC(=O)c2c(N1Cc1ccccc1)cccc2)C

InChI 1/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)

AuxInfo 1/1/N:15,16,17,18,1,3,4,2,5,7,8,6,9,20,21,19,22,23,11,10,12,13,14,24,25,26/E:(1,2,3,4)(6,7)(10,11)(14,15)(17,18)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;;s11;s14;s14;s15s16s20;s17s18s21;s13s14;s12s14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:2.5862,7.0227,0;;3.4551,6.5275,0;1.7201,6.5228,0;0,1.0056,0;.8679,-.4977,0;3.4578,5.5223,0;1.7228,5.5176,0;.8679,1.5135,0;1.7371,0,0;2.5917,5.0123,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.0973,2.5452,0;4.4996,3.827,0;6.009,-.4528,0;7.1669,.3591,0;2.5964,3.2623,0;3.8155,1.9476,0;5.1971,.7051,0;4.1576,2.8873,0;6.182,.5321,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;2.5849,7.5227,0;-.4326,-.2506,0;3.8871,6.7793,0;1.2868,6.7723,0;-.4337,1.2543,0;.8677,-.9977,0;3.8922,5.2748,0;1.2898,5.2677,0;.8679,2.0135,0;4.9262,2.0754,0;5.2683,3.0151,0;5.5671,2.3742,0;4.9694,3.6559,0;4.0298,3.998,0;4.6706,4.2968,0;5.5165,-.3663,0;6.5015,-.5393,0;5.9225,-.9453,0;7.0804,-.1334,0;7.6594,.2726,0;7.2535,.8515,0;3.0964,3.2637,0;2.0965,3.2609,0;4.2854,1.7766,0;3.3457,2.1186,0;5.1106,.2127,0;5.2836,1.1976,0;3.6877,3.0583,0;6.2685,1.0246,0;3.9078,-.2477,0;

Duplicates CHEMBL5196573

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196573.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	AQKIDJVVDJFWLH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	5.6189
PSA	32.34
MR	116.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.17274
PM7_Total_Energy_ev	-3898.06573
PM7_Electronic_Energy_ev	-36483.10428
PM7_Dipole_Debye	5.68974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	372.88
PM7_COSMO_Volue_cubic_ang	466.65
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.2575
PM7_Electronigativity_ev	4.2575
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.186790475328749
OPENEYE_Name	(1~{S})-1-benzyl-2,2-diisobutyl-3~{H}-quinazolin-4-one
SMILES	c1ccc(cc1)CN2c3ccccc3C(=O)NC2(CC(C)C)CC(C)C
Canonical_SMILES	CC(CC1(CC(C)C)NC(=O)c2c(N1Cc1ccccc1)cccc2)C
InChI	1/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H30N2O/c1-17(2)14-23(15-18(3)4)24-22(26)20-12-8-9-13-21(20)25(23)16-19-10-6-5-7-11-19/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)
AuxInfo	1/1/N:15,16,17,18,1,3,4,2,5,7,8,6,9,20,21,19,22,23,11,10,12,13,14,24,25,26/E:(1,2,3,4)(6,7)(10,11)(14,15)(17,18)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;;s11;s14;s14;s15s16s20;s17s18s21;s13s14;s12s14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:2.5862,7.0227,0;;3.4551,6.5275,0;1.7201,6.5228,0;0,1.0056,0;.8679,-.4977,0;3.4578,5.5223,0;1.7228,5.5176,0;.8679,1.5135,0;1.7371,0,0;2.5917,5.0123,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.0973,2.5452,0;4.4996,3.827,0;6.009,-.4528,0;7.1669,.3591,0;2.5964,3.2623,0;3.8155,1.9476,0;5.1971,.7051,0;4.1576,2.8873,0;6.182,.5321,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;2.5849,7.5227,0;-.4326,-.2506,0;3.8871,6.7793,0;1.2868,6.7723,0;-.4337,1.2543,0;.8677,-.9977,0;3.8922,5.2748,0;1.2898,5.2677,0;.8679,2.0135,0;4.9262,2.0754,0;5.2683,3.0151,0;5.5671,2.3742,0;4.9694,3.6559,0;4.0298,3.998,0;4.6706,4.2968,0;5.5165,-.3663,0;6.5015,-.5393,0;5.9225,-.9453,0;7.0804,-.1334,0;7.6594,.2726,0;7.2535,.8515,0;3.0964,3.2637,0;2.0965,3.2609,0;4.2854,1.7766,0;3.3457,2.1186,0;5.1106,.2127,0;5.2836,1.1976,0;3.6877,3.0583,0;6.2685,1.0246,0;3.9078,-.2477,0;
Duplicates	CHEMBL5196573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196573.sdf