CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191118_p0 (2533402)

Formula C₂₁H₂₃N₃O₃

MW 365.43

InChIKey ZTQDKRHPMGMXTD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.4031

PSA 76.24

MR 109.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.29528

PM7_Total_Energy_ev -4333.68261

PM7_Electronic_Energy_ev -34107.02649

PM7_Dipole_Debye 2.46769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 385.82

PM7_COSMO_Volue_cubic_ang 436.34

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.120008844411801

OPENEYE_Name 5,7-dimethoxy-2-[4-[(3~{S})-3-piperidyl]phenyl]-3~{H}-quinazolin-4-one

SMILES c1cc(ccc1c2nc3cc(cc(c3c(=O)[nH]2)OC)OC)C4CCCNC4

Canonical_SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)c1ccc(cc1)[C@@H]1CCCNC1

InChI 1/C21H23N3O3/c1-26-16-10-17-19(18(11-16)27-2)21(25)24-20(23-17)14-7-5-13(6-8-14)15-4-3-9-22-12-15/h5-8,10-11,15,22H,3-4,9,12H2,1-2H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C21H23N3O3/c1-26-16-10-17-19(18(11-16)27-2)21(25)24-20(23-17)14-7-5-13(6-8-14)15-4-3-9-22-12-15/h5-8,10-11,15,22H,3-4,9,12H2,1-2H3,(H,23,24,25)/t15-/m1/s1

AuxInfo 1/1/N:20,21,15,16,3,4,1,2,17,5,6,18,9,7,19,11,10,12,8,13,14,24,22,23,25,26,27/E:(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s8;s5d6;s6d8;s7;s8;;s15;s15;;s9s16s18;;;s10d13;s13s14;s17s18;d14;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;.8679,1.5135,0;;4.3394,1.5082,0;1.7371,0,0;6.0801,2.5139,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;2.6038,-.4989,0;7.2903,5.0973,0;6.9531,4.1559,0;8.2798,5.2741,0;8.5849,3.5662,0;7.5954,3.3894,0;-1.732,1.0005,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;8.9321,4.5094,0;2.6037,-1.4989,0;-.8675,1.5031,0;.8676,-1.4977,0;3.9027,2.7574,0;5.2036,.5059,0;5.2049,3.5111,0;6.5068,1.2576,0;.8679,2.0135,0;-.4326,-.2506,0;6.7975,5.1821,0;7.2887,5.5973,0;6.6322,3.7724,0;6.5193,4.4045,0;8.1068,5.7432,0;8.7113,5.5268,0;9.0772,3.4785,0;8.5851,3.0662,0;7.767,2.9198,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.4808,.5682,0;.2513,-2.4305,0;-.2485,-1.5643,0;-.4317,-2.2473,0;3.9078,-.2477,0;9.4244,4.5974,0;

Duplicates CHEMBL5191118_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191118_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191118_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191118_p0.sdf

Formula	C₂₁H₂₃N₃O₃
MW	365.43
InChIKey	ZTQDKRHPMGMXTD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.4031
PSA	76.24
MR	109.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.29528
PM7_Total_Energy_ev	-4333.68261
PM7_Electronic_Energy_ev	-34107.02649
PM7_Dipole_Debye	2.46769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	385.82
PM7_COSMO_Volue_cubic_ang	436.34
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.120008844411801
OPENEYE_Name	5,7-dimethoxy-2-[4-[(3~{S})-3-piperidyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1cc(ccc1c2nc3cc(cc(c3c(=O)[nH]2)OC)OC)C4CCCNC4
Canonical_SMILES	COc1cc(OC)c2c(c1)nc([nH]c2=O)c1ccc(cc1)[C@@H]1CCCNC1
InChI	1/C21H23N3O3/c1-26-16-10-17-19(18(11-16)27-2)21(25)24-20(23-17)14-7-5-13(6-8-14)15-4-3-9-22-12-15/h5-8,10-11,15,22H,3-4,9,12H2,1-2H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C21H23N3O3/c1-26-16-10-17-19(18(11-16)27-2)21(25)24-20(23-17)14-7-5-13(6-8-14)15-4-3-9-22-12-15/h5-8,10-11,15,22H,3-4,9,12H2,1-2H3,(H,23,24,25)/t15-/m1/s1
AuxInfo	1/1/N:20,21,15,16,3,4,1,2,17,5,6,18,9,7,19,11,10,12,8,13,14,24,22,23,25,26,27/E:(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s8;s5d6;s6d8;s7;s8;;s15;s15;;s9s16s18;;;s10d13;s13s14;s17s18;d14;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;.8679,1.5135,0;;4.3394,1.5082,0;1.7371,0,0;6.0801,2.5139,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;2.6038,-.4989,0;7.2903,5.0973,0;6.9531,4.1559,0;8.2798,5.2741,0;8.5849,3.5662,0;7.5954,3.3894,0;-1.732,1.0005,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;8.9321,4.5094,0;2.6037,-1.4989,0;-.8675,1.5031,0;.8676,-1.4977,0;3.9027,2.7574,0;5.2036,.5059,0;5.2049,3.5111,0;6.5068,1.2576,0;.8679,2.0135,0;-.4326,-.2506,0;6.7975,5.1821,0;7.2887,5.5973,0;6.6322,3.7724,0;6.5193,4.4045,0;8.1068,5.7432,0;8.7113,5.5268,0;9.0772,3.4785,0;8.5851,3.0662,0;7.767,2.9198,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.4808,.5682,0;.2513,-2.4305,0;-.2485,-1.5643,0;-.4317,-2.2473,0;3.9078,-.2477,0;9.4244,4.5974,0;
Duplicates	CHEMBL5191118_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191118_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191118_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191118_p0.sdf