CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111535 (12576)

Formula C₁₉H₁₇FN₂O₃

MW 340.35

InChIKey BSCCCNAZPBZTFL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.5106

PSA 67.76

MR 98.5107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.30693

PM7_Total_Energy_ev -4286.75194

PM7_Electronic_Energy_ev -31608.87177

PM7_Dipole_Debye 6.89572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 348

PM7_COSMO_Volue_cubic_ang 395.99

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 3.0811239216600605

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

SMILES c1ccc2c(c1)C(=NC(C(=O)N2)CCC(=O)OC)c3ccccc3F

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2c(NC1=O)cccc2)c1ccccc1F

InChI 1/C19H17FN2O3/c1-25-17(23)11-10-16-19(24)22-15-9-5-3-7-13(15)18(21-16)12-6-2-4-8-14(12)20/h2-9,16H,10-11H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C19H17FN2O3/c1-25-17(23)11-10-16-19(24)22-15-9-5-3-7-13(15)18(21-16)12-6-2-4-8-14(12)20/h2-9,16H,10-11H2,1H3,(H,22,24)/t16-/m0/s1

AuxInfo 1/1/N:17,2,1,4,3,6,5,8,7,19,18,10,9,12,11,16,15,13,14,25,20,21,23,22,24/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;;s14;;s15;s16s18;d13s16;s11s14;d14;d15;s15s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;1.766,-3.2838,0;-.2322,.9784,0;2.6346,-3.7793,0;.9648,-.2906,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;1.6906,.4013,0;2.6215,-1.7742,0;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;7.4264,-1.2973,0;5.5339,.5515,0;4.6292,.9777,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.2599,.6957,0;6.5218,-.8712,0;4.3608,-1.7576,0;-.3639,-.3429,0;1.335,-3.5372,0;-.711,1.1223,0;2.6379,-4.2793,0;1.081,-.7769,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;4.032,1.7982,0;7.2133,-1.7497,0;7.6395,-.845,0;7.8787,-1.5104,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;

Duplicates CHEMBL111535

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111535.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111535.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111535.sdf

Formula	C₁₉H₁₇FN₂O₃
MW	340.35
InChIKey	BSCCCNAZPBZTFL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.5106
PSA	67.76
MR	98.5107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.30693
PM7_Total_Energy_ev	-4286.75194
PM7_Electronic_Energy_ev	-31608.87177
PM7_Dipole_Debye	6.89572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	348
PM7_COSMO_Volue_cubic_ang	395.99
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	3.0811239216600605
OPENEYE_Name	methyl 3-[(3~{S})-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2)CCC(=O)OC)c3ccccc3F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(NC1=O)cccc2)c1ccccc1F
InChI	1/C19H17FN2O3/c1-25-17(23)11-10-16-19(24)22-15-9-5-3-7-13(15)18(21-16)12-6-2-4-8-14(12)20/h2-9,16H,10-11H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C19H17FN2O3/c1-25-17(23)11-10-16-19(24)22-15-9-5-3-7-13(15)18(21-16)12-6-2-4-8-14(12)20/h2-9,16H,10-11H2,1H3,(H,22,24)/t16-/m0/s1
AuxInfo	1/1/N:17,2,1,4,3,6,5,8,7,19,18,10,9,12,11,16,15,13,14,25,20,21,23,22,24/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;;s14;;s15;s16s18;d13s16;s11s14;d14;d15;s15s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;1.766,-3.2838,0;-.2322,.9784,0;2.6346,-3.7793,0;.9648,-.2906,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;1.6906,.4013,0;2.6215,-1.7742,0;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;7.4264,-1.2973,0;5.5339,.5515,0;4.6292,.9777,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.2599,.6957,0;6.5218,-.8712,0;4.3608,-1.7576,0;-.3639,-.3429,0;1.335,-3.5372,0;-.711,1.1223,0;2.6379,-4.2793,0;1.081,-.7769,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;4.032,1.7982,0;7.2133,-1.7497,0;7.6395,-.845,0;7.8787,-1.5104,0;5.3208,.0992,0;5.747,1.0039,0;4.8423,1.43,0;4.4161,.5254,0;1.8587,2.6229,0;
Duplicates	CHEMBL111535
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111535.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111535.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111535.sdf