CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01594_s0_t1 (1819)

Formula C₁₈H₁₃ClFN₃O₂

MW 357.77

InChIKey PFHJGIBFCJWMQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.84918

PSA 75.75

MR 93.332

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.77335

PM7_Total_Energy_ev -4265.96583

PM7_Electronic_Energy_ev -31967.97193

PM7_Dipole_Debye 8.82362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 329.59

PM7_COSMO_Volue_cubic_ang 399.7

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 3.4024376908047382

OPENEYE_Name 3-[7-chloro-5-(2-fluorophenyl)-2,3-dioxo-8,9-dihydro-1,4-benzodiazepin-1-yl]propanenitrile

SMILES C(#N)CCn1c2c(c(nc(=O)c1=O)c3ccccc3F)C=C(CC2)Cl

Canonical_SMILES N#CCCn1c2CCC(=Cc2c(nc(=O)c1=O)c1ccccc1F)Cl

InChI 1/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-5,10H,3,6-7,9H2

InChI_3D 1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-5,10H,3,6-7,9H2

AuxInfo 1/0/N:2,3,17,4,6,7,5,1,18,8,13,9,10,12,11,14,16,15,25,24,19,20,21,23,22/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHH/rB:;d2;s2;;s3;s5;;d4;s8;s5d10;d6s9;s7d8;s9s10;;s15;s1;s17;t1;d14s16;s11s15s18;d15;d16;s12;s13;s2;s3;s4;s5;s5;s6;s7;s7;s8;s17;s17;s18;s18;/rC:.4238,5.539,0;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;.8653,4.6418,0;1.3068,3.7445,0;-.0177,6.4363,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;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;1.3139,4.8625,0;.4167,4.421,0;1.7554,3.9653,0;.8582,3.5238,0;

Duplicates DB01594_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t1.sdf

Formula	C₁₈H₁₃ClFN₃O₂
MW	357.77
InChIKey	PFHJGIBFCJWMQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.84918
PSA	75.75
MR	93.332
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.77335
PM7_Total_Energy_ev	-4265.96583
PM7_Electronic_Energy_ev	-31967.97193
PM7_Dipole_Debye	8.82362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	329.59
PM7_COSMO_Volue_cubic_ang	399.7
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	3.4024376908047382
OPENEYE_Name	3-[7-chloro-5-(2-fluorophenyl)-2,3-dioxo-8,9-dihydro-1,4-benzodiazepin-1-yl]propanenitrile
SMILES	C(#N)CCn1c2c(c(nc(=O)c1=O)c3ccccc3F)C=C(CC2)Cl
Canonical_SMILES	N#CCCn1c2CCC(=Cc2c(nc(=O)c1=O)c1ccccc1F)Cl
InChI	1/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-5,10H,3,6-7,9H2
InChI_3D	1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-5,10H,3,6-7,9H2
AuxInfo	1/0/N:2,3,17,4,6,7,5,1,18,8,13,9,10,12,11,14,16,15,25,24,19,20,21,23,22/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHH/rB:;d2;s2;;s3;s5;;d4;s8;s5d10;d6s9;s7d8;s9s10;;s15;s1;s17;t1;d14s16;s11s15s18;d15;d16;s12;s13;s2;s3;s4;s5;s5;s6;s7;s7;s8;s17;s17;s18;s18;/rC:.4238,5.539,0;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;.8653,4.6418,0;1.3068,3.7445,0;-.0177,6.4363,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;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;1.3139,4.8625,0;.4167,4.421,0;1.7554,3.9653,0;.8582,3.5238,0;
Duplicates	DB01594_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01594_s0_t1.sdf