CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14671_s0_t0 (11961)

Formula C₁₈H₁₅ClN₂O₃

MW 342.78

InChIKey PTWWAHZQIATUFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 2.5436

PSA 58.97

MR 98.85

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.55723

PM7_Total_Energy_ev -3937.70639

PM7_Electronic_Energy_ev -29595.72515

PM7_Dipole_Debye 2.89046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 340.22

PM7_COSMO_Volue_cubic_ang 385.52

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.2691773146462806

OPENEYE_Name [(3~{S})-7-chloro-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl] acetate

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)ccc(c2)Cl

InChI 1/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3

InChI_3D 1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,7,6,8,15,9,12,10,11,13,16,14,24,19,20,22,21,23/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14;s15;;d13s16;s11s14s18;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;5.3299,2.0544,0;3.7246,1.4039,0;5.7054,1.1276,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.9447,2.843,0;4.3395,2.1925,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;6.1688,1.3153,0;5.242,.9398,0;5.8932,.6641,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates DB14671_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14671_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14671_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14671_s0_t0.sdf

Formula	C₁₈H₁₅ClN₂O₃
MW	342.78
InChIKey	PTWWAHZQIATUFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	2.5436
PSA	58.97
MR	98.85
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.55723
PM7_Total_Energy_ev	-3937.70639
PM7_Electronic_Energy_ev	-29595.72515
PM7_Dipole_Debye	2.89046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	340.22
PM7_COSMO_Volue_cubic_ang	385.52
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.2691773146462806
OPENEYE_Name	[(3~{S})-7-chloro-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl] acetate
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)ccc(c2)Cl
InChI	1/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3
InChI_3D	1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,7,6,8,15,9,12,10,11,13,16,14,24,19,20,22,21,23/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14;s15;;d13s16;s11s14s18;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;5.3299,2.0544,0;3.7246,1.4039,0;5.7054,1.1276,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.9447,2.843,0;4.3395,2.1925,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;6.1688,1.3153,0;5.242,.9398,0;5.8932,.6641,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	DB14671_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14671_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14671_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14671_s0_t0.sdf