CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07070 (6424)

Formula C₂₁H₂₁F₄NO₄

MW 427.4

InChIKey BDLLIPYDNFENMY-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.8273

PSA 75.63

MR 101.343

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.50792

PM7_Total_Energy_ev -6093.74502

PM7_Electronic_Energy_ev -46124.73895

PM7_Dipole_Debye 5.26899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.543

PM7_COSMO_Area_square_ang 401.41

PM7_COSMO_Volue_cubic_ang 480.22

PM7_Electron_Affinity_ev 1.543

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 3.7346159284951974

OPENEYE_Name (2~{S})-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxy-phenyl]methyl]butanoic acid

SMILES c1cc(cc(c1C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CC)F)C(F)(F)F

Canonical_SMILES CC[C@H](C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc(cc1F)C(F)(F)F)OC

InChI 1/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1

AuxInfo 1/1/N:15,16,19,3,2,1,4,17,5,6,18,8,20,10,9,7,12,11,13,14,21,27,28,29,30,22,23,24,25,26/E:(23,24,25)(28,29)/F:15,16,19,3,2,1,4,17,5,6,18,8,20,10,9,7,12,11,13,14,21,27,28,29,30,22,23,25,24,26/E:(23,24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s3d5;s2d6;s5;s4d10;s6d7;s7;;;;s8;s10;s15;s14s17s19;s9;s13s18;d13;d14;s14;s11s16;s12;s21;s21;s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s25;/rC:-.8675,.4975,0;;-6.0784,3.4822,0;-5.2109,3.9899,0;-5.2021,1.9847,0;.8675,1.5027,0;-.8675,1.5027,0;-6.0696,2.4822,0;.8675,.4975,0;-4.3345,2.4925,0;-4.3345,3.4976,0;0,2.0104,0;-1.735,2.0001,0;-8.3009,2.335,0;-9.5219,.4618,0;-3.4774,5.0027,0;-6.9327,1.9771,0;-3.467,1.995,0;-8.6588,.9669,0;-7.7958,1.472,0;1.7328,-.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-7.806,3.204,0;-9.3008,2.3291,0;-3.4715,4.0027,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-6.5133,3.729,0;-5.2153,4.4899,0;-5.1999,1.4848,0;1.3012,1.7514,0;-9.2693,.0302,0;-9.7744,.8933,0;-9.9534,.2092,0;-3.9774,4.9998,0;-2.9774,5.0057,0;-3.4803,5.5027,0;-6.6801,1.5455,0;-7.1852,2.4086,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-8.9114,1.3984,0;-8.4063,.5353,0;-7.5432,1.0404,0;-2.5981,.9976,0;-9.5534,2.7606,0;

Duplicates DB07070

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07070.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07070.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07070.sdf

Formula	C₂₁H₂₁F₄NO₄
MW	427.4
InChIKey	BDLLIPYDNFENMY-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.8273
PSA	75.63
MR	101.343
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.50792
PM7_Total_Energy_ev	-6093.74502
PM7_Electronic_Energy_ev	-46124.73895
PM7_Dipole_Debye	5.26899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.543
PM7_COSMO_Area_square_ang	401.41
PM7_COSMO_Volue_cubic_ang	480.22
PM7_Electron_Affinity_ev	1.543
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	3.7346159284951974
OPENEYE_Name	(2~{S})-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxy-phenyl]methyl]butanoic acid
SMILES	c1cc(cc(c1C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CC)F)C(F)(F)F
Canonical_SMILES	CC[C@H](C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc(cc1F)C(F)(F)F)OC
InChI	1/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
AuxInfo	1/1/N:15,16,19,3,2,1,4,17,5,6,18,8,20,10,9,7,12,11,13,14,21,27,28,29,30,22,23,24,25,26/E:(23,24,25)(28,29)/F:15,16,19,3,2,1,4,17,5,6,18,8,20,10,9,7,12,11,13,14,21,27,28,29,30,22,23,25,24,26/E:(23,24,25)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s3d5;s2d6;s5;s4d10;s6d7;s7;;;;s8;s10;s15;s14s17s19;s9;s13s18;d13;d14;s14;s11s16;s12;s21;s21;s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s25;/rC:-.8675,.4975,0;;-6.0784,3.4822,0;-5.2109,3.9899,0;-5.2021,1.9847,0;.8675,1.5027,0;-.8675,1.5027,0;-6.0696,2.4822,0;.8675,.4975,0;-4.3345,2.4925,0;-4.3345,3.4976,0;0,2.0104,0;-1.735,2.0001,0;-8.3009,2.335,0;-9.5219,.4618,0;-3.4774,5.0027,0;-6.9327,1.9771,0;-3.467,1.995,0;-8.6588,.9669,0;-7.7958,1.472,0;1.7328,-.0038,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-7.806,3.204,0;-9.3008,2.3291,0;-3.4715,4.0027,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-6.5133,3.729,0;-5.2153,4.4899,0;-5.1999,1.4848,0;1.3012,1.7514,0;-9.2693,.0302,0;-9.7744,.8933,0;-9.9534,.2092,0;-3.9774,4.9998,0;-2.9774,5.0057,0;-3.4803,5.5027,0;-6.6801,1.5455,0;-7.1852,2.4086,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-8.9114,1.3984,0;-8.4063,.5353,0;-7.5432,1.0404,0;-2.5981,.9976,0;-9.5534,2.7606,0;
Duplicates	DB07070
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07070.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07070.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07070.sdf