CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199358_m1_p0 (2542316)

Formula C₂₃H₂₉N₃O

MW 363.5

InChIKey AUVKPZIQUZLIFO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

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 3.23

logP 3.6361

PSA 26.79

MR 121.645

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.95759

PM7_Total_Energy_ev -4070.21599

PM7_Electronic_Energy_ev -33677.74449

PM7_Dipole_Debye 4.02849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.025

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 410.72

PM7_COSMO_Volue_cubic_ang 464.6

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 8.025

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.074

PM7_Electronigativity_ev 4.074

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.1004145785876993

OPENEYE_Name 1-[4-(4-phenylpiperazin-1-yl)butyl]-3,4-dihydroquinolin-2-one

SMILES c1ccc(cc1)N2CCN(CC2)CCCCN3c4ccccc4CCC3=O

Canonical_SMILES O=C1CCc2c(N1CCCCN1CCN(CC1)c1ccccc1)cccc2

InChI 1/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2

InChI_3D 1S/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2

AuxInfo 1/0/N:1,3,4,2,5,21,20,6,7,8,9,14,15,23,22,18,19,16,17,10,11,12,13,26,25,24,27/E:(2,3)(9,10)(16,17)(18,19)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s12s13s22;s11s16s17;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.6417,11.5331,0;;3.5077,11.033,0;1.7728,11.0381,0;0,1.0089,0;.8707,-.4993,0;3.5048,10.0278,0;1.7698,10.0329,0;.8707,1.5185,0;1.7371,0,0;2.6358,9.5227,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4989,8.0225,0;1.7641,8.0276,0;3.4959,7.0174,0;1.7612,7.0225,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;2.6125,1.5125,0;2.6329,8.5227,0;2.6271,6.5125,0;4.3535,1.4968,0;2.6432,12.0331,0;-.4326,-.2506,0;3.9411,11.2824,0;1.3408,11.29,0;-.4338,1.2576,0;.8712,-.9993,0;3.9378,9.7779,0;1.3354,9.7854,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6704,8.4922,0;3.9911,7.9347,0;1.2713,7.9427,0;1.5953,8.4983,0;3.9884,7.1038,0;3.6674,6.5478,0;1.587,6.5538,0;1.2692,7.1117,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1242,5.5139,0;3.1242,5.511,0;

Duplicates CHEMBL5199358_m1_p0;CHEMBL5222630_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p0.sdf

Formula	C₂₃H₂₉N₃O
MW	363.5
InChIKey	AUVKPZIQUZLIFO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
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	3.23
logP	3.6361
PSA	26.79
MR	121.645
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.95759
PM7_Total_Energy_ev	-4070.21599
PM7_Electronic_Energy_ev	-33677.74449
PM7_Dipole_Debye	4.02849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.025
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	410.72
PM7_COSMO_Volue_cubic_ang	464.6
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	8.025
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.074
PM7_Electronigativity_ev	4.074
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.1004145785876993
OPENEYE_Name	1-[4-(4-phenylpiperazin-1-yl)butyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc(cc1)N2CCN(CC2)CCCCN3c4ccccc4CCC3=O
Canonical_SMILES	O=C1CCc2c(N1CCCCN1CCN(CC1)c1ccccc1)cccc2
InChI	1/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2
InChI_3D	1S/C23H29N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h1-5,8-11H,6-7,12-19H2
AuxInfo	1/0/N:1,3,4,2,5,21,20,6,7,8,9,14,15,23,22,18,19,16,17,10,11,12,13,26,25,24,27/E:(2,3)(9,10)(16,17)(18,19)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s12s13s22;s11s16s17;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.6417,11.5331,0;;3.5077,11.033,0;1.7728,11.0381,0;0,1.0089,0;.8707,-.4993,0;3.5048,10.0278,0;1.7698,10.0329,0;.8707,1.5185,0;1.7371,0,0;2.6358,9.5227,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4989,8.0225,0;1.7641,8.0276,0;3.4959,7.0174,0;1.7612,7.0225,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;2.6125,1.5125,0;2.6329,8.5227,0;2.6271,6.5125,0;4.3535,1.4968,0;2.6432,12.0331,0;-.4326,-.2506,0;3.9411,11.2824,0;1.3408,11.29,0;-.4338,1.2576,0;.8712,-.9993,0;3.9378,9.7779,0;1.3354,9.7854,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6704,8.4922,0;3.9911,7.9347,0;1.2713,7.9427,0;1.5953,8.4983,0;3.9884,7.1038,0;3.6674,6.5478,0;1.587,6.5538,0;1.2692,7.1117,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1242,5.5139,0;3.1242,5.511,0;
Duplicates	CHEMBL5199358_m1_p0;CHEMBL5222630_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199358_m1_p0.sdf