CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01948_p0 (2187)

Formula C₂₆H₂₂Cl₂F₂N₂O

MW 487.38

InChIKey VXIYTVJEIXMAQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 7.4103

PSA 32.34

MR 135.85

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.40129

PM7_Total_Energy_ev -5623.76314

PM7_Electronic_Energy_ev -49367.02253

PM7_Dipole_Debye 2.11332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 430.17

PM7_COSMO_Volue_cubic_ang 545.94

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.8793704863221885

OPENEYE_Name 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one

SMILES c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(cc4F)F)C5CCNCC5)Cl

Canonical_SMILES Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1

InChI 1/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2

InChI_3D 1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2

AuxInfo 1/0/N:1,4,5,3,2,20,21,22,23,24,25,6,7,8,26,11,15,9,12,10,17,18,16,13,19,14,32,33,30,31,27,28,29/E:(2,3)(8,9)(10,11)(21,22)(27,28)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;d6s9;s6d7;s10;s7d12;;s3d8;s8d9;s4d14;d5s14;;s12;s19s20;;;s22;s23;s11s22s23;s24s25;s13s14s19;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:2.6145,5.2676,0;1.7451,-2.7484,0;1.7462,-3.7484,0;1.7499,4.7651,0;3.485,4.7651,0;;.8707,1.5185,0;.0111,-3.7553,0;.8726,-2.2493,0;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;2.6176,3.2625,0;.8837,-4.2544,0;.0011,-2.7502,0;1.7471,3.7651,0;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.1602,2.6461,0;-1.8556,.938,0;-3.1498,2.4695,0;-2.8451,.7615,0;-1.5181,1.8794,0;-3.4973,1.5264,0;2.6125,1.5125,0;4.3535,1.4968,0;.8891,-5.2544,0;-.8669,-2.2537,0;.8803,3.2663,0;4.3571,3.26,0;2.6138,5.7676,0;2.1775,-2.4973,0;2.1802,-3.9967,0;1.3169,5.0151,0;3.9173,5.0164,0;-.4326,-.2506,0;.8707,2.0185,0;-.4201,-4.0083,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.7272,2.8961,0;-2.3317,3.1157,0;-1.8541,.438,0;-1.3628,.8531,0;-3.1498,2.9695,0;-3.6421,2.5573,0;-3.2767,.5089,0;-2.6723,.2923,0;-1.1971,2.2628,0;-3.9895,1.4386,0;

Duplicates DB01948_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01948_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01948_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01948_p0.sdf

Formula	C₂₆H₂₂Cl₂F₂N₂O
MW	487.38
InChIKey	VXIYTVJEIXMAQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	7.4103
PSA	32.34
MR	135.85
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.40129
PM7_Total_Energy_ev	-5623.76314
PM7_Electronic_Energy_ev	-49367.02253
PM7_Dipole_Debye	2.11332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	430.17
PM7_COSMO_Volue_cubic_ang	545.94
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.8793704863221885
OPENEYE_Name	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(4-piperidyl)-3,4-dihydroquinolin-2-one
SMILES	c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(cc4F)F)C5CCNCC5)Cl
Canonical_SMILES	Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1
InChI	1/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
InChI_3D	1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
AuxInfo	1/0/N:1,4,5,3,2,20,21,22,23,24,25,6,7,8,26,11,15,9,12,10,17,18,16,13,19,14,32,33,30,31,27,28,29/E:(2,3)(8,9)(10,11)(21,22)(27,28)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;d6s9;s6d7;s10;s7d12;;s3d8;s8d9;s4d14;d5s14;;s12;s19s20;;;s22;s23;s11s22s23;s24s25;s13s14s19;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:2.6145,5.2676,0;1.7451,-2.7484,0;1.7462,-3.7484,0;1.7499,4.7651,0;3.485,4.7651,0;;.8707,1.5185,0;.0111,-3.7553,0;.8726,-2.2493,0;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;2.6176,3.2625,0;.8837,-4.2544,0;.0011,-2.7502,0;1.7471,3.7651,0;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.1602,2.6461,0;-1.8556,.938,0;-3.1498,2.4695,0;-2.8451,.7615,0;-1.5181,1.8794,0;-3.4973,1.5264,0;2.6125,1.5125,0;4.3535,1.4968,0;.8891,-5.2544,0;-.8669,-2.2537,0;.8803,3.2663,0;4.3571,3.26,0;2.6138,5.7676,0;2.1775,-2.4973,0;2.1802,-3.9967,0;1.3169,5.0151,0;3.9173,5.0164,0;-.4326,-.2506,0;.8707,2.0185,0;-.4201,-4.0083,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.7272,2.8961,0;-2.3317,3.1157,0;-1.8541,.438,0;-1.3628,.8531,0;-3.1498,2.9695,0;-3.6421,2.5573,0;-3.2767,.5089,0;-2.6723,.2923,0;-1.1971,2.2628,0;-3.9895,1.4386,0;
Duplicates	DB01948_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01948_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01948_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01948_p0.sdf