CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07419 (6865)

Formula C₁₈H₁₃ClF₄N₂O₃

MW 416.76

InChIKey SSFVOEAXHZGTRJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 3.74

logP 4.21108

PSA 82.35

MR 92.2665

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.36177

PM7_Total_Energy_ev -5774.11539

PM7_Electronic_Energy_ev -39545.13692

PM7_Dipole_Debye 5.61047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 384.25

PM7_COSMO_Volue_cubic_ang 437.41

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.743

PM7_Electronigativity_ev 5.743

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 3.939566292403249

OPENEYE_Name (2~{S})-3-(4-chloro-3-fluoro-phenoxy)-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C(C)(COc2ccc(c(c2)F)Cl)O

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@](COc1ccc(c(c1)F)Cl)(O)C

InChI 1/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

AuxInfo 1/1/N:15,2,3,4,5,6,7,1,16,8,10,11,9,13,12,14,18,17,28,24,25,26,27,19,20,21,22,23/E:(21,22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNOOOFFFFClHHHHHHHHHHHHH/rB:;d2;;d4;;;s1s2;s6d8;s3d6;s4d7;s7;s5d12;;;;s9;s14s15s16;t1;s10s14;d14;s18;s11s16;s12;s17;s17;s17;s13;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s22;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;-1.1314,6.241,0;-1.634,7.1116,0;.8675,1.5027,0;-2.634,5.3735,0;;.8675,.4975,0;0,2.0104,0;-1.634,5.3764,0;-3.1366,6.2441,0;-2.6392,7.1175,0;.866,3.5104,0;1.866,4.5104,0;-.134,4.5104,0;1.7328,-.0038,0;.866,4.5104,0;0,-2,0;0,3.0104,0;1.7321,3.0104,0;.866,5.5104,0;-1.134,4.5104,0;-4.1366,6.2411,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-3.1392,7.9835,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.6314,6.2403,0;-1.3828,7.5438,0;1.3012,1.7514,0;-2.8834,4.9401,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,4.0104,0;-.134,5.0104,0;-.433,3.2604,0;1.299,5.7604,0;

Duplicates DB07419

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07419.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07419.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07419.sdf

Formula	C₁₈H₁₃ClF₄N₂O₃
MW	416.76
InChIKey	SSFVOEAXHZGTRJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	3.74
logP	4.21108
PSA	82.35
MR	92.2665
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.36177
PM7_Total_Energy_ev	-5774.11539
PM7_Electronic_Energy_ev	-39545.13692
PM7_Dipole_Debye	5.61047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	384.25
PM7_COSMO_Volue_cubic_ang	437.41
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.743
PM7_Electronigativity_ev	5.743
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	3.939566292403249
OPENEYE_Name	(2~{S})-3-(4-chloro-3-fluoro-phenoxy)-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C(C)(COc2ccc(c(c2)F)Cl)O
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@](COc1ccc(c(c1)F)Cl)(O)C
InChI	1/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
AuxInfo	1/1/N:15,2,3,4,5,6,7,1,16,8,10,11,9,13,12,14,18,17,28,24,25,26,27,19,20,21,22,23/E:(21,22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCNNOOOFFFFClHHHHHHHHHHHHH/rB:;d2;;d4;;;s1s2;s6d8;s3d6;s4d7;s7;s5d12;;;;s9;s14s15s16;t1;s10s14;d14;s18;s11s16;s12;s17;s17;s17;s13;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s22;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;-1.1314,6.241,0;-1.634,7.1116,0;.8675,1.5027,0;-2.634,5.3735,0;;.8675,.4975,0;0,2.0104,0;-1.634,5.3764,0;-3.1366,6.2441,0;-2.6392,7.1175,0;.866,3.5104,0;1.866,4.5104,0;-.134,4.5104,0;1.7328,-.0038,0;.866,4.5104,0;0,-2,0;0,3.0104,0;1.7321,3.0104,0;.866,5.5104,0;-1.134,4.5104,0;-4.1366,6.2411,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-3.1392,7.9835,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.6314,6.2403,0;-1.3828,7.5438,0;1.3012,1.7514,0;-2.8834,4.9401,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,4.0104,0;-.134,5.0104,0;-.433,3.2604,0;1.299,5.7604,0;
Duplicates	DB07419
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07419.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07419.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07419.sdf