CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108911_t0 (9537)

Formula C₁₉H₁₆FN₃O₅

MW 385.35

InChIKey PNQRBZWMORLVAW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.8334

PSA 117.42

MR 105.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.2332

PM7_Total_Energy_ev -5047.1062

PM7_Electronic_Energy_ev -38026.25734

PM7_Dipole_Debye 1.92442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -1.756

PM7_COSMO_Area_square_ang 374.04

PM7_COSMO_Volue_cubic_ang 427.07

PM7_Electron_Affinity_ev 1.756

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -5.933

PM7_Electronigativity_ev 5.933

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 4.2136089298539625

OPENEYE_Name methyl 3-[(3~{S})-5-(2-fluorophenyl)-7-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

SMILES c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)[N+](=O)[O-])CCC(=O)OC)F

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2c(NC1=O)ccc(c2)[N](=O)O)c1ccccc1F

InChI 1/C19H16FN3O5/c1-28-17(24)9-8-16-19(25)22-15-7-6-11(23(26)27)10-13(15)18(21-16)12-4-2-3-5-14(12)20/h2-7,10,16H,8-9H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C19H17FN3O5/c1-28-17(24)9-8-16-19(25)22-15-7-6-11(23(26)27)10-13(15)18(21-16)12-4-2-3-5-14(12)20/h2-7,10,16H,8-9H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,3,6,5,4,19,18,7,11,8,9,12,10,16,15,13,14,28,20,21,22,25,24,23,26,27/E:(26,27)/F:m/E:m/CRV:23.5/rA:44cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;;s14;;s15;s16s18;d13s16;s10s14;s11;s22;d14;d15;d22;s15s17;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;/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;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;4.6292,.9777,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;6.5218,-.8712,0;-1.6856,-.3983,0;7.2599,.6957,0;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;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;

Duplicates CHEMBL108911_t0;CHEMBL108911_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108911_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108911_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108911_t0.sdf

Formula	C₁₉H₁₆FN₃O₅
MW	385.35
InChIKey	PNQRBZWMORLVAW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.8334
PSA	117.42
MR	105.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.2332
PM7_Total_Energy_ev	-5047.1062
PM7_Electronic_Energy_ev	-38026.25734
PM7_Dipole_Debye	1.92442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-1.756
PM7_COSMO_Area_square_ang	374.04
PM7_COSMO_Volue_cubic_ang	427.07
PM7_Electron_Affinity_ev	1.756
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-5.933
PM7_Electronigativity_ev	5.933
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	4.2136089298539625
OPENEYE_Name	methyl 3-[(3~{S})-5-(2-fluorophenyl)-7-nitro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)[N+](=O)[O-])CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(NC1=O)ccc(c2)[N](=O)O)c1ccccc1F
InChI	1/C19H16FN3O5/c1-28-17(24)9-8-16-19(25)22-15-7-6-11(23(26)27)10-13(15)18(21-16)12-4-2-3-5-14(12)20/h2-7,10,16H,8-9H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C19H17FN3O5/c1-28-17(24)9-8-16-19(25)22-15-7-6-11(23(26)27)10-13(15)18(21-16)12-4-2-3-5-14(12)20/h2-7,10,16H,8-9H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,3,6,5,4,19,18,7,11,8,9,12,10,16,15,13,14,28,20,21,22,25,24,23,26,27/E:(26,27)/F:m/E:m/CRV:23.5/rA:44cCCCCCCCCCCCCCCCCCCCNNN+O-OOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;;s14;;s15;s16s18;d13s16;s10s14;s11;s22;d14;d15;d22;s15s17;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;/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;6.4385,.1254,0;3.7246,1.4039,0;7.1767,1.6922,0;5.5339,.5515,0;4.6292,.9777,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;-.4979,-1.6589,0;3.5119,3.0868,0;6.5218,-.8712,0;-1.6856,-.3983,0;7.2599,.6957,0;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;7.6749,1.7339,0;6.6784,1.6506,0;7.1351,2.1905,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;
Duplicates	CHEMBL108911_t0;CHEMBL108911_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108911_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108911_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108911_t0.sdf