CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13837_s0_t0 (11641)

Formula C₁₇H₁₄ClFN₂O₃

MW 348.76

InChIKey VOJLELRQLPENHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.4744

PSA 73.13

MR 95.0396

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.826

PM7_Total_Energy_ev -4266.83411

PM7_Electronic_Energy_ev -31576.69359

PM7_Dipole_Debye 5.254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 317.49

PM7_COSMO_Volue_cubic_ang 379.98

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 3.2674070247933886

OPENEYE_Name (3~{R})-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)CCO)O)F

Canonical_SMILES OCCN1C(=O)[C@@H](O)N=C(c2c1ccc(c2)Cl)c1ccccc1F

InChI 1/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2

InChI_3D 1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,5,6,4,16,17,7,12,8,9,11,10,13,15,14,24,23,18,19,22,21,20/rA:38cCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;d13s15;s10s14s16;d14;s15;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s21;s22;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;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;4.3395,2.1925,0;.7549,4.8661,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;2.0865,3.2923,0;1.1893,2.8508,0;.7478,3.7481,0;1.645,4.1896,0;4.8347,2.1234,0;.256,4.8992,0;

Duplicates DB13837_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t0.sdf

Formula	C₁₇H₁₄ClFN₂O₃
MW	348.76
InChIKey	VOJLELRQLPENHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.4744
PSA	73.13
MR	95.0396
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.826
PM7_Total_Energy_ev	-4266.83411
PM7_Electronic_Energy_ev	-31576.69359
PM7_Dipole_Debye	5.254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	317.49
PM7_COSMO_Volue_cubic_ang	379.98
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	3.2674070247933886
OPENEYE_Name	(3~{R})-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)CCO)O)F
Canonical_SMILES	OCCN1C(=O)[C@@H](O)N=C(c2c1ccc(c2)Cl)c1ccccc1F
InChI	1/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2
InChI_3D	1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,5,6,4,16,17,7,12,8,9,11,10,13,15,14,24,23,18,19,22,21,20/rA:38cCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;d13s15;s10s14s16;d14;s15;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s21;s22;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;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;4.3395,2.1925,0;.7549,4.8661,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;2.0865,3.2923,0;1.1893,2.8508,0;.7478,3.7481,0;1.645,4.1896,0;4.8347,2.1234,0;.256,4.8992,0;
Duplicates	DB13837_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t0.sdf