CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01238_p0 (1456)

Formula C₂₃H₂₇Cl₂N₃O₂

MW 448.39

InChIKey CEUORZQYGODEFX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 5.0002

PSA 44.81

MR 133.256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.51479

PM7_Total_Energy_ev -4872.47775

PM7_Electronic_Energy_ev -38738.73414

PM7_Dipole_Debye 5.36867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 460.21

PM7_COSMO_Volue_cubic_ang 522.42

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.60221468996063

OPENEYE_Name 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4

Canonical_SMILES O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/f/h26H

InChI_3D 1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

AuxInfo 1/1/N:20,21,1,5,3,2,14,4,15,22,18,19,16,17,23,6,7,10,11,9,8,13,12,29,30,24,26,25,27,28/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s6d7;s4d6;d5;d8s11;;s7;s13s14;;;s16;s17;;s20;s20;s21;s9s13;s8s16s17;s18s19s22;d13;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-9.5278,-2.5192,0;.8707,-.4993,0;-8.6632,-2.0167,0;;-9.5307,-3.5193,0;.8707,1.5185,0;1.7371,0,0;-7.7926,-2.5193,0;1.7414,1.0089,0;0,1.0089,0;-8.6601,-4.0219,0;-7.7867,-3.5244,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;-.8675,1.5063,0;-8.6631,-5.0219,0;-6.9207,-4.0244,0;-9.9608,-2.2692,0;.8712,-.9993,0;-8.6639,-1.5167,0;-.4326,-.2506,0;-9.964,-3.7686,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.614,2.0125,0;

Duplicates DB01238_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p0.sdf

Formula	C₂₃H₂₇Cl₂N₃O₂
MW	448.39
InChIKey	CEUORZQYGODEFX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	5.0002
PSA	44.81
MR	133.256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.51479
PM7_Total_Energy_ev	-4872.47775
PM7_Electronic_Energy_ev	-38738.73414
PM7_Dipole_Debye	5.36867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	460.21
PM7_COSMO_Volue_cubic_ang	522.42
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.60221468996063
OPENEYE_Name	7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
Canonical_SMILES	O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/f/h26H
InChI_3D	1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
AuxInfo	1/1/N:20,21,1,5,3,2,14,4,15,22,18,19,16,17,23,6,7,10,11,9,8,13,12,29,30,24,26,25,27,28/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s6d7;s4d6;d5;d8s11;;s7;s13s14;;;s16;s17;;s20;s20;s21;s9s13;s8s16s17;s18s19s22;d13;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-9.5278,-2.5192,0;.8707,-.4993,0;-8.6632,-2.0167,0;;-9.5307,-3.5193,0;.8707,1.5185,0;1.7371,0,0;-7.7926,-2.5193,0;1.7414,1.0089,0;0,1.0089,0;-8.6601,-4.0219,0;-7.7867,-3.5244,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;-.8675,1.5063,0;-8.6631,-5.0219,0;-6.9207,-4.0244,0;-9.9608,-2.2692,0;.8712,-.9993,0;-8.6639,-1.5167,0;-.4326,-.2506,0;-9.964,-3.7686,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.614,2.0125,0;
Duplicates	DB01238_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p0.sdf