CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05422_p0 (5433)

Formula C₂₃H₂₈ClN₃O₂

MW 413.95

InChIKey TZZGTNZBLPCBIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

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 3.21

logP 3.908

PSA 36.02

MR 128.34

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.19146

PM7_Total_Energy_ev -4618.75079

PM7_Electronic_Energy_ev -39480.47563

PM7_Dipole_Debye 2.73076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 428.29

PM7_COSMO_Volue_cubic_ang 498.39

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.1593921592279854

OPENEYE_Name 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydroquinolin-2-one

SMILES c1cc2c(c(c1)OC)CCC(=O)N2CCCN3CCN(CC3)c4cccc(c4)Cl

Canonical_SMILES COc1cccc2c1CCC(=O)N2CCCN1CCN(CC1)c1cccc(c1)Cl

InChI 1/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3

InChI_3D 1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3

AuxInfo 1/0/N:20,2,1,21,6,4,3,5,14,15,23,22,18,19,16,17,7,12,9,8,10,11,13,29,26,25,24,27,28/E:(13,14)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s4d7;s3d8;d5s8;d6s7;;s8;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s9s16s17;s18s19s23;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;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;1.7676,10.0265,0;.8707,1.5185,0;1.7691,9.0265,0;;2.6389,10.5278,0;3.5042,9.024,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;.8707,-.4993,0;3.5116,10.0291,0;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;.0063,-2.0002,0;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;.8718,-1.4993,0;4.3783,10.5278,0;-.4338,1.2576,0;1.3346,10.2765,0;.8707,2.0185,0;1.3357,8.7771,0;-.4326,-.2506,0;2.6381,11.0278,0;3.9361,8.7721,0;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;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;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 DB05422_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p0.sdf

Formula	C₂₃H₂₈ClN₃O₂
MW	413.95
InChIKey	TZZGTNZBLPCBIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
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	3.21
logP	3.908
PSA	36.02
MR	128.34
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.19146
PM7_Total_Energy_ev	-4618.75079
PM7_Electronic_Energy_ev	-39480.47563
PM7_Dipole_Debye	2.73076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	428.29
PM7_COSMO_Volue_cubic_ang	498.39
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.1593921592279854
OPENEYE_Name	1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydroquinolin-2-one
SMILES	c1cc2c(c(c1)OC)CCC(=O)N2CCCN3CCN(CC3)c4cccc(c4)Cl
Canonical_SMILES	COc1cccc2c1CCC(=O)N2CCCN1CCN(CC1)c1cccc(c1)Cl
InChI	1/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3
InChI_3D	1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3
AuxInfo	1/0/N:20,2,1,21,6,4,3,5,14,15,23,22,18,19,16,17,7,12,9,8,10,11,13,29,26,25,24,27,28/E:(13,14)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s4d7;s3d8;d5s8;d6s7;;s8;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s9s16s17;s18s19s23;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;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;1.7676,10.0265,0;.8707,1.5185,0;1.7691,9.0265,0;;2.6389,10.5278,0;3.5042,9.024,0;1.7371,0,0;2.6329,8.5227,0;1.7414,1.0089,0;.8707,-.4993,0;3.5116,10.0291,0;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;.0063,-2.0002,0;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;.8718,-1.4993,0;4.3783,10.5278,0;-.4338,1.2576,0;1.3346,10.2765,0;.8707,2.0185,0;1.3357,8.7771,0;-.4326,-.2506,0;2.6381,11.0278,0;3.9361,8.7721,0;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;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;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	DB05422_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p0.sdf