CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13837_s0_t1 (11642)

Formula C₁₇H₁₄ClFN₂O₃

MW 348.76

InChIKey WLRPXPNCMDAUME-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.9278

PSA 72.19

MR 89.9378

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.29044

PM7_Total_Energy_ev -4266.2213

PM7_Electronic_Energy_ev -31537.79366

PM7_Dipole_Debye 7.32751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 316.52

PM7_COSMO_Volue_cubic_ang 382.45

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.1877939765790457

OPENEYE_Name 7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-8,9-dihydro-1,4-benzodiazepine-2,3-dione

SMILES c1ccc(c(c1)c2c3c(n(c(=O)c(=O)n2)CCO)CCC(=C3)Cl)F

Canonical_SMILES OCCn1c2CCC(=Cc2c(nc(=O)c1=O)c1ccccc1F)Cl

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/h1-4,9,22H,5-8H2

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/h1-4,9,22H,5-8H2

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:38nCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;d13s15;s10s14s16;d14;d15;s17;s11;s12;s1;s2;s3;s4;s4;s5;s6;s6;s7;s16;s16;s17;s17;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;1.3068,3.7445,0;.8653,4.6418,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;.4238,5.539,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.0997,1.9654,0;.725,2.1129,0;3.9353,-3.5175,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;1.7554,3.9653,0;.8582,3.5238,0;.4167,4.421,0;1.3139,4.8625,0;-.0751,5.5722,0;

Duplicates DB13837_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t1.sdf

Formula	C₁₇H₁₄ClFN₂O₃
MW	348.76
InChIKey	WLRPXPNCMDAUME-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.9278
PSA	72.19
MR	89.9378
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.29044
PM7_Total_Energy_ev	-4266.2213
PM7_Electronic_Energy_ev	-31537.79366
PM7_Dipole_Debye	7.32751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	316.52
PM7_COSMO_Volue_cubic_ang	382.45
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.1877939765790457
OPENEYE_Name	7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-8,9-dihydro-1,4-benzodiazepine-2,3-dione
SMILES	c1ccc(c(c1)c2c3c(n(c(=O)c(=O)n2)CCO)CCC(=C3)Cl)F
Canonical_SMILES	OCCn1c2CCC(=Cc2c(nc(=O)c1=O)c1ccccc1F)Cl
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/h1-4,9,22H,5-8H2
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/h1-4,9,22H,5-8H2
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:38nCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;d13s15;s10s14s16;d14;d15;s17;s11;s12;s1;s2;s3;s4;s4;s5;s6;s6;s7;s16;s16;s17;s17;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;1.3068,3.7445,0;.8653,4.6418,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;.4238,5.539,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.0997,1.9654,0;.725,2.1129,0;3.9353,-3.5175,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;1.7554,3.9653,0;.8582,3.5238,0;.4167,4.421,0;1.3139,4.8625,0;-.0751,5.5722,0;
Duplicates	DB13837_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13837_s0_t1.sdf