CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00801_t1 (907)

Formula C₁₇H₁₂ClF₃N₂O

MW 352.75

InChIKey TTZXEENYVGUYPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 3.9097

PSA 32.67

MR 92.949

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.58433

PM7_Total_Energy_ev -4581.02642

PM7_Electronic_Energy_ev -32550.28719

PM7_Dipole_Debye 2.07081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 299.27

PM7_COSMO_Volue_cubic_ang 371

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 3.1502515706806284

OPENEYE_Name (5~{R})-7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-5~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2c3cc(ccc3N(C(=O)C=N2)CC(F)(F)F)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@H](N=CC(=O)N2CC(F)(F)F)c1ccccc1

InChI 1/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-9,16H,10H2

InChI_3D 1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-9,16H,10H2/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,15,16,9,12,10,11,14,13,17,24,21,22,23,18,19,20/E:(2,3)(4,5)(19,20,21)/rA:36cCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s16;s13d15;s11s14s16;d14;s17;s17;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s16;/rC:4.5042,-2.3577,0;3.5174,-2.5202,0;4.8623,-1.424,0;2.8823,-1.7411,0;4.2272,-.6449,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.2991,3.5273,0;2.0937,4.4103,0;.7549,4.8661,0;-.7278,-.6857,0;4.8201,-2.7453,0;3.3404,-2.9878,0;5.356,-1.3449,0;2.389,-1.8223,0;4.4063,-.178,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;2.0865,3.2923,0;1.1893,2.8508,0;

Duplicates DB00801_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00801_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00801_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00801_t1.sdf

Formula	C₁₇H₁₂ClF₃N₂O
MW	352.75
InChIKey	TTZXEENYVGUYPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	3.9097
PSA	32.67
MR	92.949
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.58433
PM7_Total_Energy_ev	-4581.02642
PM7_Electronic_Energy_ev	-32550.28719
PM7_Dipole_Debye	2.07081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	299.27
PM7_COSMO_Volue_cubic_ang	371
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	3.1502515706806284
OPENEYE_Name	(5~{R})-7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2c3cc(ccc3N(C(=O)C=N2)CC(F)(F)F)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N=CC(=O)N2CC(F)(F)F)c1ccccc1
InChI	1/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-9,16H,10H2
InChI_3D	1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-9,16H,10H2/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,15,16,9,12,10,11,14,13,17,24,21,22,23,18,19,20/E:(2,3)(4,5)(19,20,21)/rA:36cCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s16;s13d15;s11s14s16;d14;s17;s17;s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s16;/rC:4.5042,-2.3577,0;3.5174,-2.5202,0;4.8623,-1.424,0;2.8823,-1.7411,0;4.2272,-.6449,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.2991,3.5273,0;2.0937,4.4103,0;.7549,4.8661,0;-.7278,-.6857,0;4.8201,-2.7453,0;3.3404,-2.9878,0;5.356,-1.3449,0;2.389,-1.8223,0;4.4063,-.178,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;2.0865,3.2923,0;1.1893,2.8508,0;
Duplicates	DB00801_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00801_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00801_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00801_t1.sdf