CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194097_p0 (2536670)

Formula C₃₀H₃₂ClN₃O₂

MW 502.05

InChIKey BEASFCMYLAUGDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.18

logP 5.9886

PSA 47.36

MR 152.351

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.32154

PM7_Total_Energy_ev -5532.4695

PM7_Electronic_Energy_ev -52994.5321

PM7_Dipole_Debye 5.54857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 515.14

PM7_COSMO_Volue_cubic_ang 609.05

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.948039197725837

OPENEYE_Name 6-(4-chlorophenyl)-3-[[(1~{S},3~{R})-1-(2-methoxyethyl)-3-piperidyl]methyl]-2-(o-tolyl)quinazolin-4-one

SMILES c1ccc(c(c1)c2nc3ccc(cc3c(=O)n2CC4CCCN(C4)CCOC)c5ccc(cc5)Cl)C

Canonical_SMILES COCCN1CCC[C@H](C1)Cn1c(nc2c(c1=O)cc(cc2)c1ccc(cc1)Cl)c1ccccc1C

InChI 1/C30H32ClN3O2/c1-21-6-3-4-8-26(21)29-32-28-14-11-24(23-9-12-25(31)13-10-23)18-27(28)30(35)34(29)20-22-7-5-15-33(19-22)16-17-36-2/h3-4,6,8-14,18,22H,5,7,15-17,19-20H2,1-2H3

InChI_3D 1S/C30H32ClN3O2/c1-21-6-3-4-8-26(21)29-32-28-14-11-24(23-9-12-25(31)13-10-23)18-27(28)30(35)34(29)20-22-7-5-15-33(19-22)16-17-36-2/h3-4,6,8-14,18,22H,5,7,15-17,19-20H2,1-2H3/t22-/m1/s1

AuxInfo 1/0/N:26,27,2,1,21,7,22,6,4,5,3,9,10,8,23,29,30,11,24,28,16,25,12,13,18,14,15,17,19,20,36,31,33,32,34,35/E:(9,10)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;d4;s5;;s4d5;s3d11s12;d6;s11;d7s14;s8d15;s9d10;s14;s15;;s21;s21;;s22s24;s16;;s25;;s29;s17d19;s19s20s28;s23s24s29;d20;s27s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:6.0745,1.5035,0;6.08,2.5035,0;0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;5.2086,1.0033,0;5.2108,3.0084,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;.8679,-.4977,0;-.8653,-.5013,0;;4.3394,1.5082,0;1.7371,0,0;4.3361,2.5133,0;1.7358,1.0056,0;-2.6049,-1.509,0;3.4735,1.0079,0;2.6038,-.4989,0;7.8358,-2.862,0;7.4902,-1.9236,0;7.1904,-3.6326,0;5.8603,-2.5185,0;6.5058,-1.7479,0;3.4714,3.0156,0;3.631,-6.5312,0;4.9903,-.8728,0;5.5573,-4.2314,0;4.9152,-4.998,0;2.6012,1.5123,0;3.4748,.0023,0;6.1994,-3.4648,0;2.6037,-1.4989,0;4.2731,-5.7646,0;-3.4702,-2.0103,0;6.5068,1.2524,0;6.5141,2.7518,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;5.208,.5033,0;5.2136,3.5084,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;.8677,-.9977,0;8.2681,-2.6107,0;8.1579,-3.2444,0;7.4903,-1.4236,0;7.9825,-1.8358,0;7.6241,-3.8813,0;7.0217,-4.1032,0;5.4265,-2.7672,0;5.5393,-2.1352,0;6.6773,-1.2783,0;3.7225,3.4479,0;3.2202,2.5832,0;3.039,3.2667,0;3.2476,-6.2102,0;4.0143,-6.8523,0;3.3099,-6.9146,0;4.7402,-1.3058,0;5.2403,-.4398,0;5.9406,-4.5524,0;5.174,-3.9103,0;4.5318,-4.677,0;5.2985,-5.3191,0;

Duplicates CHEMBL5194097_p0;CHEMBL5222315_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194097_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194097_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194097_p0.sdf

Formula	C₃₀H₃₂ClN₃O₂
MW	502.05
InChIKey	BEASFCMYLAUGDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.18
logP	5.9886
PSA	47.36
MR	152.351
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.32154
PM7_Total_Energy_ev	-5532.4695
PM7_Electronic_Energy_ev	-52994.5321
PM7_Dipole_Debye	5.54857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	515.14
PM7_COSMO_Volue_cubic_ang	609.05
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.948039197725837
OPENEYE_Name	6-(4-chlorophenyl)-3-[[(1~{S},3~{R})-1-(2-methoxyethyl)-3-piperidyl]methyl]-2-(o-tolyl)quinazolin-4-one
SMILES	c1ccc(c(c1)c2nc3ccc(cc3c(=O)n2CC4CCCN(C4)CCOC)c5ccc(cc5)Cl)C
Canonical_SMILES	COCCN1CCC[C@H](C1)Cn1c(nc2c(c1=O)cc(cc2)c1ccc(cc1)Cl)c1ccccc1C
InChI	1/C30H32ClN3O2/c1-21-6-3-4-8-26(21)29-32-28-14-11-24(23-9-12-25(31)13-10-23)18-27(28)30(35)34(29)20-22-7-5-15-33(19-22)16-17-36-2/h3-4,6,8-14,18,22H,5,7,15-17,19-20H2,1-2H3
InChI_3D	1S/C30H32ClN3O2/c1-21-6-3-4-8-26(21)29-32-28-14-11-24(23-9-12-25(31)13-10-23)18-27(28)30(35)34(29)20-22-7-5-15-33(19-22)16-17-36-2/h3-4,6,8-14,18,22H,5,7,15-17,19-20H2,1-2H3/t22-/m1/s1
AuxInfo	1/0/N:26,27,2,1,21,7,22,6,4,5,3,9,10,8,23,29,30,11,24,28,16,25,12,13,18,14,15,17,19,20,36,31,33,32,34,35/E:(9,10)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;d4;s5;;s4d5;s3d11s12;d6;s11;d7s14;s8d15;s9d10;s14;s15;;s21;s21;;s22s24;s16;;s25;;s29;s17d19;s19s20s28;s23s24s29;d20;s27s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:6.0745,1.5035,0;6.08,2.5035,0;0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;5.2086,1.0033,0;5.2108,3.0084,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;.8679,-.4977,0;-.8653,-.5013,0;;4.3394,1.5082,0;1.7371,0,0;4.3361,2.5133,0;1.7358,1.0056,0;-2.6049,-1.509,0;3.4735,1.0079,0;2.6038,-.4989,0;7.8358,-2.862,0;7.4902,-1.9236,0;7.1904,-3.6326,0;5.8603,-2.5185,0;6.5058,-1.7479,0;3.4714,3.0156,0;3.631,-6.5312,0;4.9903,-.8728,0;5.5573,-4.2314,0;4.9152,-4.998,0;2.6012,1.5123,0;3.4748,.0023,0;6.1994,-3.4648,0;2.6037,-1.4989,0;4.2731,-5.7646,0;-3.4702,-2.0103,0;6.5068,1.2524,0;6.5141,2.7518,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;5.208,.5033,0;5.2136,3.5084,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;.8677,-.9977,0;8.2681,-2.6107,0;8.1579,-3.2444,0;7.4903,-1.4236,0;7.9825,-1.8358,0;7.6241,-3.8813,0;7.0217,-4.1032,0;5.4265,-2.7672,0;5.5393,-2.1352,0;6.6773,-1.2783,0;3.7225,3.4479,0;3.2202,2.5832,0;3.039,3.2667,0;3.2476,-6.2102,0;4.0143,-6.8523,0;3.3099,-6.9146,0;4.7402,-1.3058,0;5.2403,-.4398,0;5.9406,-4.5524,0;5.174,-3.9103,0;4.5318,-4.677,0;5.2985,-5.3191,0;
Duplicates	CHEMBL5194097_p0;CHEMBL5222315_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194097_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194097_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194097_p0.sdf