CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189614_m1_p0 (2531707)

Formula C₂₃H₂₉N₃O₂

MW 379.5

InChIKey MANFPBYSLSMBGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.2546

PSA 36.02

MR 123.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.1974

PM7_Total_Energy_ev -4365.0124

PM7_Electronic_Energy_ev -38007.88442

PM7_Dipole_Debye 1.00674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 402.12

PM7_COSMO_Volue_cubic_ang 475.83

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.047

PM7_Electronigativity_ev 4.047

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.028010029717682

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

SMILES c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCN1C(=O)CCc2c1cccc2

InChI 1/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3

InChI_3D 1S/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,21,5,6,7,8,14,15,23,22,18,19,16,17,9,10,11,12,13,26,25,24,27,28/E:(15,16)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s11s16s17;s18s19s23;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0089,0;1.7652,10.0253,0;2.6298,10.5278,0;.8707,-.4993,0;.8707,1.5185,0;1.7624,9.0252,0;3.5004,10.0253,0;1.7371,0,0;1.7414,1.0089,0;2.6329,8.5227,0;3.5063,9.0201,0;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;5.2384,9.0202,0;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;4.3724,8.5202,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3322,10.2752,0;2.6291,11.0278,0;.8712,-.9993,0;.8707,2.0185,0;1.329,8.7759,0;3.9326,10.2765,0;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;4.9884,9.4532,0;5.4884,8.5872,0;5.6714,9.2702,0;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 CHEMBL5189614_m1_p0;CHEMBL5222031_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p0.sdf

Formula	C₂₃H₂₉N₃O₂
MW	379.5
InChIKey	MANFPBYSLSMBGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.2546
PSA	36.02
MR	123.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.1974
PM7_Total_Energy_ev	-4365.0124
PM7_Electronic_Energy_ev	-38007.88442
PM7_Dipole_Debye	1.00674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	402.12
PM7_COSMO_Volue_cubic_ang	475.83
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.047
PM7_Electronigativity_ev	4.047
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.028010029717682
OPENEYE_Name	1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCN1C(=O)CCc2c1cccc2
InChI	1/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3
InChI_3D	1S/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,21,5,6,7,8,14,15,23,22,18,19,16,17,9,10,11,12,13,26,25,24,27,28/E:(15,16)(17,18)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s11s16s17;s18s19s23;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0089,0;1.7652,10.0253,0;2.6298,10.5278,0;.8707,-.4993,0;.8707,1.5185,0;1.7624,9.0252,0;3.5004,10.0253,0;1.7371,0,0;1.7414,1.0089,0;2.6329,8.5227,0;3.5063,9.0201,0;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;5.2384,9.0202,0;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;4.3724,8.5202,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3322,10.2752,0;2.6291,11.0278,0;.8712,-.9993,0;.8707,2.0185,0;1.329,8.7759,0;3.9326,10.2765,0;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;4.9884,9.4532,0;5.4884,8.5872,0;5.6714,9.2702,0;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	CHEMBL5189614_m1_p0;CHEMBL5222031_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p0.sdf