CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01544_t0 (1758)

Formula C₁₆H₁₂FN₃O₃

MW 313.29

InChIKey PPTYJKAXVCCBDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.4629

PSA 82.33

MR 90.1405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.38942

PM7_Total_Energy_ev -4033.56194

PM7_Electronic_Energy_ev -28148.33428

PM7_Dipole_Debye 1.41659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 298.49

PM7_COSMO_Volue_cubic_ang 341.84

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -5.627

PM7_Electronigativity_ev 5.627

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 3.8850465030674846

OPENEYE_Name 5-(2-fluorophenyl)-1-methyl-7-nitro-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)[N+](=O)[O-])C)F

Canonical_SMILES CN1C(=O)CN=C(c2c1ccc(c2)[N](=O)O)c1ccccc1F

InChI 1/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

InChI_3D 1S/C16H13FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3,(H,22,23)

AuxInfo 1/0/N:16,1,2,3,6,5,4,7,15,11,8,9,12,10,14,13,23,17,18,19,21,20,22/E:(22,23)/CRV:20.5/rA:35nCCCCCCCCCCCCCCCCNNN+O-OOFHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;s14;;d13s15;s10s14s16;s11;s19;d14;d19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;-.2322,.9784,0;3.5011,-3.2697,0;.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;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;-1.6856,-.3983,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;-.711,1.1223,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates DB01544_t0;DB01544_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01544_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01544_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01544_t0.sdf

Formula	C₁₆H₁₂FN₃O₃
MW	313.29
InChIKey	PPTYJKAXVCCBDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.4629
PSA	82.33
MR	90.1405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.38942
PM7_Total_Energy_ev	-4033.56194
PM7_Electronic_Energy_ev	-28148.33428
PM7_Dipole_Debye	1.41659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	298.49
PM7_COSMO_Volue_cubic_ang	341.84
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-5.627
PM7_Electronigativity_ev	5.627
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	3.8850465030674846
OPENEYE_Name	5-(2-fluorophenyl)-1-methyl-7-nitro-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)[N+](=O)[O-])C)F
Canonical_SMILES	CN1C(=O)CN=C(c2c1ccc(c2)[N](=O)O)c1ccccc1F
InChI	1/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
InChI_3D	1S/C16H13FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3,(H,22,23)
AuxInfo	1/0/N:16,1,2,3,6,5,4,7,15,11,8,9,12,10,14,13,23,17,18,19,21,20,22/E:(22,23)/CRV:20.5/rA:35nCCCCCCCCCCCCCCCCNNN+O-OOFHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;s14;;d13s15;s10s14s16;s11;s19;d14;d19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;-.2322,.9784,0;3.5011,-3.2697,0;.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;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;-1.6856,-.3983,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;-.711,1.1223,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	DB01544_t0;DB01544_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01544_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01544_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01544_t0.sdf