CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193659_s0 (2536176)

Formula C₁₈H₁₃ClF₅N₃O₂

MW 433.77

InChIKey VVNDRVPPZFQJLX-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.0934

PSA 71.09

MR 95.4574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.89288

PM7_Total_Energy_ev -6131.18958

PM7_Electronic_Energy_ev -44126.40651

PM7_Dipole_Debye 3.65978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 372.11

PM7_COSMO_Volue_cubic_ang 452.03

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.8725

PM7_Electronigativity_ev 5.8725

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 4.147475195429946

OPENEYE_Name (3~{S})-~{N}-[(~{S})-(3-chloro-4-fluoro-phenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridyl]methyl]-5-oxo-pyrrolidine-3-carboxamide

SMILES c1cc(c(cc1C(c2ccc(c(n2)C(F)(F)F)F)NC(=O)C3CC(=O)NC3)Cl)F

Canonical_SMILES O=C1NC[C@H](C1)C(=O)N[C@H](c1ccc(c(n1)C(F)(F)F)F)c1ccc(c(c1)Cl)F

InChI 1/C18H13ClF5N3O2/c19-10-5-8(1-2-11(10)20)15(27-17(29)9-6-14(28)25-7-9)13-4-3-12(21)16(26-13)18(22,23)24/h1-5,9,15H,6-7H2,(H,25,28)(H,27,29)/f/h25,27H

InChI_3D 1S/C18H13ClF5N3O2/c19-10-5-8(1-2-11(10)20)15(27-17(29)9-6-14(28)25-7-9)13-4-3-12(21)16(26-13)18(22,23)24/h1-5,9,15H,6-7H2,(H,25,28)(H,27,29)/t9-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,14,15,6,16,9,7,8,10,12,17,11,13,18,29,24,25,26,27,28,20,19,21,22,23/E:(22,23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNNOOFFFFFClHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;d8;;;s12;;s13s14s15;s6s10;s11;d10s11;s12s15;s13s17;d12;d13;s7;s8;s18;s18;s18;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s20;s21;/rC:-.8882,3.2451,0;-.3869,4.1105,0;;-.8675,.4975,0;-2.3921,4.1105,0;-1.8882,3.2407,0;-.8908,4.9802,0;.8675,.4975,0;-1.896,4.9847,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0586,-.9712,0;-3.8831,1.5028,0;-5.0587,-.9692,0;-5.5651,.5716,0;-4.7536,-.0153,0;-2.3856,2.3732,0;1.735,2.0001,0;0,2.0104,0;-6.3754,-.0222,0;-2.8831,1.5057,0;-6.6424,-1.7831,0;-4.3856,2.3673,0;-.3896,5.8455,0;1.7328,-.0038,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.3973,5.8499,0;-.6375,2.8125,0;.1131,4.1105,0;0,-.5,0;-1.3001,.2469,0;-2.8921,4.1083,0;-4.5693,-1.0714,0;-5.1096,-1.4666,0;-5.901,.942,0;-5.2316,.9441,0;-4.2961,-.217,0;-2.8194,2.6219,0;-6.8519,.1294,0;-2.6318,1.0735,0;

Duplicates CHEMBL5193659_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193659_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193659_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193659_s0.sdf

Formula	C₁₈H₁₃ClF₅N₃O₂
MW	433.77
InChIKey	VVNDRVPPZFQJLX-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.0934
PSA	71.09
MR	95.4574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.89288
PM7_Total_Energy_ev	-6131.18958
PM7_Electronic_Energy_ev	-44126.40651
PM7_Dipole_Debye	3.65978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	372.11
PM7_COSMO_Volue_cubic_ang	452.03
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.8725
PM7_Electronigativity_ev	5.8725
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	4.147475195429946
OPENEYE_Name	(3~{S})-~{N}-[(~{S})-(3-chloro-4-fluoro-phenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridyl]methyl]-5-oxo-pyrrolidine-3-carboxamide
SMILES	c1cc(c(cc1C(c2ccc(c(n2)C(F)(F)F)F)NC(=O)C3CC(=O)NC3)Cl)F
Canonical_SMILES	O=C1NC[C@H](C1)C(=O)N[C@H](c1ccc(c(n1)C(F)(F)F)F)c1ccc(c(c1)Cl)F
InChI	1/C18H13ClF5N3O2/c19-10-5-8(1-2-11(10)20)15(27-17(29)9-6-14(28)25-7-9)13-4-3-12(21)16(26-13)18(22,23)24/h1-5,9,15H,6-7H2,(H,25,28)(H,27,29)/f/h25,27H
InChI_3D	1S/C18H13ClF5N3O2/c19-10-5-8(1-2-11(10)20)15(27-17(29)9-6-14(28)25-7-9)13-4-3-12(21)16(26-13)18(22,23)24/h1-5,9,15H,6-7H2,(H,25,28)(H,27,29)/t9-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,14,15,6,16,9,7,8,10,12,17,11,13,18,29,24,25,26,27,28,20,19,21,22,23/E:(22,23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNNOOFFFFFClHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;d8;;;s12;;s13s14s15;s6s10;s11;d10s11;s12s15;s13s17;d12;d13;s7;s8;s18;s18;s18;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s20;s21;/rC:-.8882,3.2451,0;-.3869,4.1105,0;;-.8675,.4975,0;-2.3921,4.1105,0;-1.8882,3.2407,0;-.8908,4.9802,0;.8675,.4975,0;-1.896,4.9847,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0586,-.9712,0;-3.8831,1.5028,0;-5.0587,-.9692,0;-5.5651,.5716,0;-4.7536,-.0153,0;-2.3856,2.3732,0;1.735,2.0001,0;0,2.0104,0;-6.3754,-.0222,0;-2.8831,1.5057,0;-6.6424,-1.7831,0;-4.3856,2.3673,0;-.3896,5.8455,0;1.7328,-.0038,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.3973,5.8499,0;-.6375,2.8125,0;.1131,4.1105,0;0,-.5,0;-1.3001,.2469,0;-2.8921,4.1083,0;-4.5693,-1.0714,0;-5.1096,-1.4666,0;-5.901,.942,0;-5.2316,.9441,0;-4.2961,-.217,0;-2.8194,2.6219,0;-6.8519,.1294,0;-2.6318,1.0735,0;
Duplicates	CHEMBL5193659_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193659_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193659_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193659_s0.sdf