CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01238_p7 (1457)

Formula C₂₃H₂₈Cl₂N₃O₂

MW 449.4

InChIKey CEUORZQYGODEFX-MTKZIBNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 5.2144

PSA 46.01

MR 134.218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.79628

PM7_Total_Energy_ev -4879.58011

PM7_Electronic_Energy_ev -39233.01512

PM7_Dipole_Debye 13.43398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.538

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 461.93

PM7_COSMO_Volue_cubic_ang 526.32

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 10.538

PM7_Energy_Gap_ev 6.548

PM7_Global_Hardness_ev 3.274

PM7_Global_Softness_ev 0.30543677458766033

PM7_Chemical_Potential_ev -7.264

PM7_Electronigativity_ev 7.264

PM7_Back_Donation_Energy_ev -0.8185

PM7_Electrophilicity_ev 8.058291997556505

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CC4

Canonical_SMILES O=C1CCc2c(N1)cc(cc2)OCCCC[NH+]1CCN(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)/p+1/fC23H28Cl2N3O2/h26-27H/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-10.1306,.2542,0;.8707,-.4993,0;-9.1456,.0815,0;;-10.7771,-.5088,0;.8707,1.5185,0;1.7371,0,0;-8.8036,-.8638,0;1.7414,1.0089,0;0,1.0089,0;-10.4351,-1.454,0;-9.4466,-1.6363,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;-.8675,1.5063,0;-11.0816,-2.2169,0;-9.1064,-2.5767,0;-10.3007,.7243,0;.8712,-.9993,0;-8.824,.4644,0;-.4326,-.2506,0;-11.2692,-.4203,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;-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;-5.5176,-1.7667,0;

Duplicates DB01238_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p7.sdf

Formula	C₂₃H₂₈Cl₂N₃O₂
MW	449.4
InChIKey	CEUORZQYGODEFX-MTKZIBNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	5.2144
PSA	46.01
MR	134.218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.79628
PM7_Total_Energy_ev	-4879.58011
PM7_Electronic_Energy_ev	-39233.01512
PM7_Dipole_Debye	13.43398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.538
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	461.93
PM7_COSMO_Volue_cubic_ang	526.32
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	10.538
PM7_Energy_Gap_ev	6.548
PM7_Global_Hardness_ev	3.274
PM7_Global_Softness_ev	0.30543677458766033
PM7_Chemical_Potential_ev	-7.264
PM7_Electronigativity_ev	7.264
PM7_Back_Donation_Energy_ev	-0.8185
PM7_Electrophilicity_ev	8.058291997556505
OPENEYE_Name	7-[4-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
Canonical_SMILES	O=C1CCc2c(N1)cc(cc2)OCCCC[NH+]1CCN(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)/p+1/fC23H28Cl2N3O2/h26-27H/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-10.1306,.2542,0;.8707,-.4993,0;-9.1456,.0815,0;;-10.7771,-.5088,0;.8707,1.5185,0;1.7371,0,0;-8.8036,-.8638,0;1.7414,1.0089,0;0,1.0089,0;-10.4351,-1.454,0;-9.4466,-1.6363,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;-.8675,1.5063,0;-11.0816,-2.2169,0;-9.1064,-2.5767,0;-10.3007,.7243,0;.8712,-.9993,0;-8.824,.4644,0;-.4326,-.2506,0;-11.2692,-.4203,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;-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;-5.5176,-1.7667,0;
Duplicates	DB01238_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01238_p7.sdf