CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188796_m2_p0 (2530791)

Formula C₂₄H₃₁N₃O

MW 377.53

InChIKey PUNOXAJECPGYQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 5

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 3.72

logP 4.0262

PSA 26.79

MR 126.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.87889

PM7_Total_Energy_ev -4220.18208

PM7_Electronic_Energy_ev -35276.96365

PM7_Dipole_Debye 3.44266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 430.59

PM7_COSMO_Volue_cubic_ang 485.91

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.053

PM7_Electronigativity_ev 4.053

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.080923359513555

OPENEYE_Name 1-[5-(4-phenylpiperazin-1-yl)pentyl]-3,4-dihydroquinolin-2-one

SMILES c1ccc(cc1)N2CCN(CC2)CCCCCN3c4ccccc4CCC3=O

Canonical_SMILES O=C1CCc2c(N1CCCCCN1CCN(CC1)c1ccccc1)cccc2

InChI 1/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2

InChI_3D 1S/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2

AuxInfo 1/0/N:1,20,3,4,2,5,22,21,6,7,8,9,14,15,24,23,18,19,16,17,10,11,12,13,27,26,25,28/E:(3,4)(10,11)(17,18)(19,20)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s22;s12s13s23;s11s16s17;s18s19s24;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;s24;s24;/rC:2.6446,12.5331,0;;3.5107,12.033,0;1.7757,12.0381,0;0,1.0089,0;.8707,-.4993,0;3.5077,11.0278,0;1.7727,11.0329,0;.8707,1.5185,0;1.7371,0,0;2.6388,10.5227,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.5018,9.0225,0;1.767,9.0276,0;3.4989,8.0174,0;1.7641,8.0225,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6242,5.5125,0;2.6154,2.5125,0;2.6271,6.5125,0;2.6125,1.5125,0;2.6358,9.5227,0;2.63,7.5125,0;4.3535,1.4968,0;2.6461,13.0331,0;-.4326,-.2506,0;3.944,12.2824,0;1.3438,12.29,0;-.4338,1.2576,0;.8712,-.9993,0;3.9408,10.7778,0;1.3383,10.7854,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6733,9.4922,0;3.994,8.9347,0;1.2743,8.9427,0;1.5982,9.4983,0;3.9913,8.1038,0;3.6703,7.5478,0;1.5899,7.5538,0;1.2721,8.1117,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;2.1242,5.5139,0;3.1242,5.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1271,6.5139,0;3.1271,6.511,0;

Duplicates CHEMBL5188796_m2_p0;CHEMBL5221749_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p0.sdf

Formula	C₂₄H₃₁N₃O
MW	377.53
InChIKey	PUNOXAJECPGYQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	5
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	3.72
logP	4.0262
PSA	26.79
MR	126.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.87889
PM7_Total_Energy_ev	-4220.18208
PM7_Electronic_Energy_ev	-35276.96365
PM7_Dipole_Debye	3.44266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	430.59
PM7_COSMO_Volue_cubic_ang	485.91
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.053
PM7_Electronigativity_ev	4.053
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.080923359513555
OPENEYE_Name	1-[5-(4-phenylpiperazin-1-yl)pentyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc(cc1)N2CCN(CC2)CCCCCN3c4ccccc4CCC3=O
Canonical_SMILES	O=C1CCc2c(N1CCCCCN1CCN(CC1)c1ccccc1)cccc2
InChI	1/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2
InChI_3D	1S/C24H31N3O/c28-24-14-13-21-9-5-6-12-23(21)27(24)16-8-2-7-15-25-17-19-26(20-18-25)22-10-3-1-4-11-22/h1,3-6,9-12H,2,7-8,13-20H2
AuxInfo	1/0/N:1,20,3,4,2,5,22,21,6,7,8,9,14,15,24,23,18,19,16,17,10,11,12,13,27,26,25,28/E:(3,4)(10,11)(17,18)(19,20)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;s13s14;;;s16;s17;;s20;s20;s21;s22;s12s13s23;s11s16s17;s18s19s24;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;s24;s24;/rC:2.6446,12.5331,0;;3.5107,12.033,0;1.7757,12.0381,0;0,1.0089,0;.8707,-.4993,0;3.5077,11.0278,0;1.7727,11.0329,0;.8707,1.5185,0;1.7371,0,0;2.6388,10.5227,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.5018,9.0225,0;1.767,9.0276,0;3.4989,8.0174,0;1.7641,8.0225,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6242,5.5125,0;2.6154,2.5125,0;2.6271,6.5125,0;2.6125,1.5125,0;2.6358,9.5227,0;2.63,7.5125,0;4.3535,1.4968,0;2.6461,13.0331,0;-.4326,-.2506,0;3.944,12.2824,0;1.3438,12.29,0;-.4338,1.2576,0;.8712,-.9993,0;3.9408,10.7778,0;1.3383,10.7854,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6733,9.4922,0;3.994,8.9347,0;1.2743,8.9427,0;1.5982,9.4983,0;3.9913,8.1038,0;3.6703,7.5478,0;1.5899,7.5538,0;1.2721,8.1117,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;2.1242,5.5139,0;3.1242,5.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1271,6.5139,0;3.1271,6.511,0;
Duplicates	CHEMBL5188796_m2_p0;CHEMBL5221749_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188796_m2_p0.sdf