CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196870_m2_p0 (2539713)

Formula C₂₂H₂₆ClN₃O

MW 383.92

InChIKey WCAGCKMTLAATQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.8994

PSA 26.79

MR 121.848

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.78652

PM7_Total_Energy_ev -4173.84391

PM7_Electronic_Energy_ev -34763.53538

PM7_Dipole_Debye 3.37363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 401.36

PM7_COSMO_Volue_cubic_ang 467.3

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 2.1489459731543623

OPENEYE_Name 1-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one

SMILES c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)N1CCN(CC1)CCCN1C(=O)CCc2c1cccc2

InChI 1/C22H26ClN3O/c23-19-7-9-20(10-8-19)25-16-14-24(15-17-25)12-3-13-26-21-5-2-1-4-18(21)6-11-22(26)27/h1-2,4-5,7-10H,3,6,11-17H2

InChI_3D 1S/C22H26ClN3O/c23-19-7-9-20(10-8-19)25-16-14-24(15-17-25)12-3-13-26-21-5-2-1-4-18(21)6-11-22(26)27/h1-2,4-5,7-10H,3,6,11-17H2

AuxInfo 1/0/N:1,2,20,3,4,14,7,8,5,6,15,22,21,18,19,16,17,9,12,10,11,13,27,25,24,23,26/E:(7,8)(9,10)(14,15)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;;s9;s13s14;;;s16;s17;;s20;s20;s11s13s21;s10s16s17;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7669,9.0227,0;3.5019,9.0176,0;1.7698,10.0279,0;3.5048,10.0228,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;2.6388,10.5331,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.496,7.0225,0;1.7612,7.0276,0;3.493,6.0175,0;1.7582,6.0225,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3535,1.4968,0;2.6417,11.5331,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;1.3335,8.7733,0;3.9338,8.7658,0;1.3368,10.2779,0;3.9393,10.2703,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6675,7.4922,0;3.9882,6.9347,0;1.2684,6.9427,0;1.5924,7.4983,0;3.9855,6.1038,0;3.6645,5.5478,0;1.5841,5.5538,0;1.2663,6.1117,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;

Duplicates CHEMBL5196870_m2_p0;CHEMBL5222200_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p0.sdf

Formula	C₂₂H₂₆ClN₃O
MW	383.92
InChIKey	WCAGCKMTLAATQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.8994
PSA	26.79
MR	121.848
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.78652
PM7_Total_Energy_ev	-4173.84391
PM7_Electronic_Energy_ev	-34763.53538
PM7_Dipole_Debye	3.37363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	401.36
PM7_COSMO_Volue_cubic_ang	467.3
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	2.1489459731543623
OPENEYE_Name	1-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CCN(CC1)CCCN1C(=O)CCc2c1cccc2
InChI	1/C22H26ClN3O/c23-19-7-9-20(10-8-19)25-16-14-24(15-17-25)12-3-13-26-21-5-2-1-4-18(21)6-11-22(26)27/h1-2,4-5,7-10H,3,6,11-17H2
InChI_3D	1S/C22H26ClN3O/c23-19-7-9-20(10-8-19)25-16-14-24(15-17-25)12-3-13-26-21-5-2-1-4-18(21)6-11-22(26)27/h1-2,4-5,7-10H,3,6,11-17H2
AuxInfo	1/0/N:1,2,20,3,4,14,7,8,5,6,15,22,21,18,19,16,17,9,12,10,11,13,27,25,24,23,26/E:(7,8)(9,10)(14,15)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;;s9;s13s14;;;s16;s17;;s20;s20;s11s13s21;s10s16s17;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7669,9.0227,0;3.5019,9.0176,0;1.7698,10.0279,0;3.5048,10.0228,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;2.6388,10.5331,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.496,7.0225,0;1.7612,7.0276,0;3.493,6.0175,0;1.7582,6.0225,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;2.63,7.5227,0;2.6242,5.5125,0;4.3535,1.4968,0;2.6417,11.5331,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;1.3335,8.7733,0;3.9338,8.7658,0;1.3368,10.2779,0;3.9393,10.2703,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6675,7.4922,0;3.9882,6.9347,0;1.2684,6.9427,0;1.5924,7.4983,0;3.9855,6.1038,0;3.6645,5.5478,0;1.5841,5.5538,0;1.2663,6.1117,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;
Duplicates	CHEMBL5196870_m2_p0;CHEMBL5222200_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p0.sdf