CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01553_s0_p7 (1771)

Formula C₁₇H₁₅Cl₂N₂O₂

MW 350.22

InChIKey ZIXNZOBDFKSQTC-XTTJFMRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.7689

PSA 42.77

MR 97.2904

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.77069

PM7_Total_Energy_ev -3779.72022

PM7_Electronic_Energy_ev -29919.51278

PM7_Dipole_Debye 8.539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.43

PM7_LUMO_Energy_ev -4.373

PM7_COSMO_Area_square_ang 307.94

PM7_COSMO_Volue_cubic_ang 378.13

PM7_Electron_Affinity_ev 4.373

PM7_Ionization_Energy_ev 12.43

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -8.4015

PM7_Electronigativity_ev 8.4015

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 8.760730079434033

OPENEYE_Name (4~{S},11~{b}~{S})-10-chloro-11~{b}-(2-chlorophenyl)-3,4,5,7-tetrahydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-one

SMILES c1ccc(c(c1)C23c4cc(ccc4NC(=O)C[NH+]2CCO3)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@]1(OCC[N@H+]1CC(=O)N2)c1ccccc1Cl

InChI 1/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/fC17H15Cl2N2O2/h20-21H/q+1

InChI_3D 1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/t17-/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,15,16,7,14,11,8,9,12,10,13,17,22,23,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;s13;;s15;s8s9;s10s13;s14s15s17;d13;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;-.8344,2.3266,0;0,2.0104,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;-1.6363,1.7292,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;1.306,4.703,0;2.3222,2.6866,0;

Duplicates DB01553_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01553_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01553_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01553_s0_p7.sdf

Formula	C₁₇H₁₅Cl₂N₂O₂
MW	350.22
InChIKey	ZIXNZOBDFKSQTC-XTTJFMRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.7689
PSA	42.77
MR	97.2904
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.77069
PM7_Total_Energy_ev	-3779.72022
PM7_Electronic_Energy_ev	-29919.51278
PM7_Dipole_Debye	8.539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.43
PM7_LUMO_Energy_ev	-4.373
PM7_COSMO_Area_square_ang	307.94
PM7_COSMO_Volue_cubic_ang	378.13
PM7_Electron_Affinity_ev	4.373
PM7_Ionization_Energy_ev	12.43
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-8.4015
PM7_Electronigativity_ev	8.4015
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	8.760730079434033
OPENEYE_Name	(4~{S},11~{b}~{S})-10-chloro-11~{b}-(2-chlorophenyl)-3,4,5,7-tetrahydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-one
SMILES	c1ccc(c(c1)C23c4cc(ccc4NC(=O)C[NH+]2CCO3)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@]1(OCC[N@H+]1CC(=O)N2)c1ccccc1Cl
InChI	1/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/fC17H15Cl2N2O2/h20-21H/q+1
InChI_3D	1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/t17-/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,15,16,7,14,11,8,9,12,10,13,17,22,23,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;s13;;s15;s8s9;s10s13;s14s15s17;d13;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;-.8344,2.3266,0;0,2.0104,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;-1.6363,1.7292,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;1.306,4.703,0;2.3222,2.6866,0;
Duplicates	DB01553_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01553_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01553_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01553_s0_p7.sdf