CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01587_s0 (1813)

Formula C₂₀H₁₇ClN₂O₃

MW 368.82

InChIKey PWAJCNITSBZRBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.283

PSA 49.85

MR 105.559

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.07325

PM7_Total_Energy_ev -4210.51165

PM7_Electronic_Energy_ev -35347.85732

PM7_Dipole_Debye 5.798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 334.51

PM7_COSMO_Volue_cubic_ang 416.4

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 3.029051694308555

OPENEYE_Name (12~{b}~{R})-11-chloro-2,8-dimethyl-12~{b}-phenyl-6~{H}-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione

SMILES c1ccc(cc1)C23c4cc(ccc4N(C(=O)CN2C(=O)C=C(O3)C)C)Cl

Canonical_SMILES CC1=CC(=O)N2[C@@](O1)(c1ccccc1)c1cc(Cl)ccc1N(C(=O)C2)C

InChI 1/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

InChI_3D 1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,7,6,13,8,17,14,9,12,10,11,15,16,18,26,21,22,23,24,25/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;s13;;s16;s9s10;s14;;s11s16s20;s15s17s18;d15;d16;s14s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s19;s19;s19;s20;s20;s20;/rC:1.2891,-2.1809,0;.8537,-1.2807,0;2.286,-2.2598,0;1.4211,-.4508,0;2.8533,-1.43,0;.3664,.9377,0;;1.6296,-.6322,0;2.4237,-.5213,0;1.9881,.3064,0;1.3564,1.0913,0;.6317,-.7851,0;4.9928,.0036,0;4.3594,-.7901,0;4.6233,.9516,0;2.4789,2.5129,0;3.3918,2.0816,0;2.9881,.3042,0;4.7231,-1.7216,0;.7873,2.6944,0;1.5722,2.0747,0;3.6213,1.0979,0;5.2459,1.7341,0;2.4745,3.5129,0;3.3566,-.6357,0;.2695,-1.7172,0;1.0069,-2.5937,0;.3551,-1.2434,0;2.5017,-2.7109,0;1.2034,-.0007,0;3.3518,-1.4695,0;.0535,1.3277,0;-.4942,-.076,0;1.9436,-1.0213,0;5.4871,-.0716,0;3.4999,2.5698,0;3.8918,2.0844,0;5.1889,-1.5398,0;4.2573,-1.9035,0;4.905,-2.1874,0;.4775,2.3019,0;.3949,3.0042,0;1.0972,3.0868,0;

Duplicates DB01587_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01587_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01587_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01587_s0.sdf

Formula	C₂₀H₁₇ClN₂O₃
MW	368.82
InChIKey	PWAJCNITSBZRBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.283
PSA	49.85
MR	105.559
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.07325
PM7_Total_Energy_ev	-4210.51165
PM7_Electronic_Energy_ev	-35347.85732
PM7_Dipole_Debye	5.798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	334.51
PM7_COSMO_Volue_cubic_ang	416.4
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	3.029051694308555
OPENEYE_Name	(12~{b}~{R})-11-chloro-2,8-dimethyl-12~{b}-phenyl-6~{H}-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione
SMILES	c1ccc(cc1)C23c4cc(ccc4N(C(=O)CN2C(=O)C=C(O3)C)C)Cl
Canonical_SMILES	CC1=CC(=O)N2[C@@](O1)(c1ccccc1)c1cc(Cl)ccc1N(C(=O)C2)C
InChI	1/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChI_3D	1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,7,6,13,8,17,14,9,12,10,11,15,16,18,26,21,22,23,24,25/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;s13;;s16;s9s10;s14;;s11s16s20;s15s17s18;d15;d16;s14s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s19;s19;s19;s20;s20;s20;/rC:1.2891,-2.1809,0;.8537,-1.2807,0;2.286,-2.2598,0;1.4211,-.4508,0;2.8533,-1.43,0;.3664,.9377,0;;1.6296,-.6322,0;2.4237,-.5213,0;1.9881,.3064,0;1.3564,1.0913,0;.6317,-.7851,0;4.9928,.0036,0;4.3594,-.7901,0;4.6233,.9516,0;2.4789,2.5129,0;3.3918,2.0816,0;2.9881,.3042,0;4.7231,-1.7216,0;.7873,2.6944,0;1.5722,2.0747,0;3.6213,1.0979,0;5.2459,1.7341,0;2.4745,3.5129,0;3.3566,-.6357,0;.2695,-1.7172,0;1.0069,-2.5937,0;.3551,-1.2434,0;2.5017,-2.7109,0;1.2034,-.0007,0;3.3518,-1.4695,0;.0535,1.3277,0;-.4942,-.076,0;1.9436,-1.0213,0;5.4871,-.0716,0;3.4999,2.5698,0;3.8918,2.0844,0;5.1889,-1.5398,0;4.2573,-1.9035,0;4.905,-2.1874,0;.4775,2.3019,0;.3949,3.0042,0;1.0972,3.0868,0;
Duplicates	DB01587_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01587_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01587_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01587_s0.sdf