CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196870_m2_p7 (2539714)

Formula C₂₂H₂₇ClN₃O

MW 384.93

InChIKey WCAGCKMTLAATQU-ABBFTJCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.1136

PSA 27.99

MR 122.811

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.37536

PM7_Total_Energy_ev -4181.46697

PM7_Electronic_Energy_ev -36118.04838

PM7_Dipole_Debye 10.55082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.016

PM7_LUMO_Energy_ev -3.186

PM7_COSMO_Area_square_ang 391.54

PM7_COSMO_Volue_cubic_ang 470.05

PM7_Electron_Affinity_ev 3.186

PM7_Ionization_Energy_ev 11.016

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -7.101

PM7_Electronigativity_ev 7.101

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 6.439872413793103

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

SMILES c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)N1CC[NH+](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/p+1/fC22H27ClN3O/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.2322,9.4994,0;5.5559,8.3778,0;4.882,10.2663,0;6.2057,9.1447,0;1.7371,0,0;4.5724,8.559,0;1.7414,1.0089,0;5.8721,10.0928,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;6.5186,10.8557,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.7401,9.5879,0;5.7239,7.9068,0;4.7119,10.7365,0;6.6974,9.054,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;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;2.1334,6.179,0;

Duplicates CHEMBL5196870_m2_p7;CHEMBL5222200_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p7.sdf

Formula	C₂₂H₂₇ClN₃O
MW	384.93
InChIKey	WCAGCKMTLAATQU-ABBFTJCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.1136
PSA	27.99
MR	122.811
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.37536
PM7_Total_Energy_ev	-4181.46697
PM7_Electronic_Energy_ev	-36118.04838
PM7_Dipole_Debye	10.55082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.016
PM7_LUMO_Energy_ev	-3.186
PM7_COSMO_Area_square_ang	391.54
PM7_COSMO_Volue_cubic_ang	470.05
PM7_Electron_Affinity_ev	3.186
PM7_Ionization_Energy_ev	11.016
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-7.101
PM7_Electronigativity_ev	7.101
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	6.439872413793103
OPENEYE_Name	1-[3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CC[NH+](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/p+1/fC22H27ClN3O/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.2322,9.4994,0;5.5559,8.3778,0;4.882,10.2663,0;6.2057,9.1447,0;1.7371,0,0;4.5724,8.559,0;1.7414,1.0089,0;5.8721,10.0928,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;6.5186,10.8557,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.7401,9.5879,0;5.7239,7.9068,0;4.7119,10.7365,0;6.6974,9.054,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;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;2.1334,6.179,0;
Duplicates	CHEMBL5196870_m2_p7;CHEMBL5222200_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196870_m2_p7.sdf