CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191408_m1_p0 (2533725)

Formula C₂₃H₂₉N₃O₂

MW 379.5

InChIKey BUGPNBWJWYNHNL-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 -26.00034

PM7_Total_Energy_ev -4365.22191

PM7_Electronic_Energy_ev -37134.52417

PM7_Dipole_Debye 2.38368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.097

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 409.97

PM7_COSMO_Volue_cubic_ang 476.75

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.097

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.062

PM7_Electronigativity_ev 4.062

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.0445903345724905

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

SMILES c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)N1CCN(CC1)CCCN1C(=O)CCc2c1cccc2

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

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

AuxInfo 1/0/N:20,1,2,3,21,4,6,7,5,14,15,23,22,18,19,16,17,8,9,10,12,11,13,26,25,24,27,28/E:(14,15)(16,17)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;;s9;s13s14;;;s16;s17;;;s21;s21;s11s13s22;s10s16s17;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;3.507,10.0214,0;.8707,-.4993,0;.8707,1.5185,0;3.4997,9.0214,0;2.6387,10.5278,0;1.7646,9.0291,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;1.7631,10.0342,0;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;.031,10.0418,0;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;.8992,10.538,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9414,10.2689,0;.8712,-.9993,0;.8707,2.0185,0;3.9316,8.7695,0;2.6423,11.0278,0;1.3312,8.7797,0;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;.2791,9.6077,0;-.2171,10.4759,0;-.4031,9.7937,0;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 CHEMBL5191408_m1_p0;CHEMBL5222229_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p0.sdf

Formula	C₂₃H₂₉N₃O₂
MW	379.5
InChIKey	BUGPNBWJWYNHNL-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	-26.00034
PM7_Total_Energy_ev	-4365.22191
PM7_Electronic_Energy_ev	-37134.52417
PM7_Dipole_Debye	2.38368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.097
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	409.97
PM7_COSMO_Volue_cubic_ang	476.75
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.097
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.062
PM7_Electronigativity_ev	4.062
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.0445903345724905
OPENEYE_Name	1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCCN3CCN(CC3)c4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)N1CCN(CC1)CCCN1C(=O)CCc2c1cccc2
InChI	1/C23H29N3O2/c1-28-21-8-4-7-20(18-21)25-16-14-24(15-17-25)12-5-13-26-22-9-3-2-6-19(22)10-11-23(26)27/h2-4,6-9,18H,5,10-17H2,1H3
InChI_3D	1S/C23H29N3O2/c1-28-21-8-4-7-20(18-21)25-16-14-24(15-17-25)12-5-13-26-22-9-3-2-6-19(22)10-11-23(26)27/h2-4,6-9,18H,5,10-17H2,1H3
AuxInfo	1/0/N:20,1,2,3,21,4,6,7,5,14,15,23,22,18,19,16,17,8,9,10,12,11,13,26,25,24,27,28/E:(14,15)(16,17)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;;s9;s13s14;;;s16;s17;;;s21;s21;s11s13s22;s10s16s17;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;3.507,10.0214,0;.8707,-.4993,0;.8707,1.5185,0;3.4997,9.0214,0;2.6387,10.5278,0;1.7646,9.0291,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;1.7631,10.0342,0;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;.031,10.0418,0;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;.8992,10.538,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9414,10.2689,0;.8712,-.9993,0;.8707,2.0185,0;3.9316,8.7695,0;2.6423,11.0278,0;1.3312,8.7797,0;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;.2791,9.6077,0;-.2171,10.4759,0;-.4031,9.7937,0;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	CHEMBL5191408_m1_p0;CHEMBL5222229_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p0.sdf