CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15460 (12478)

Formula C₂₈H₂₉FN₂O₄

MW 476.55

InChIKey JWQMTWCFNZSLNR-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.3752

PSA 95.5

MR 132.587

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.99197

PM7_Total_Energy_ev -5851.08698

PM7_Electronic_Energy_ev -55204.40432

PM7_Dipole_Debye 2.88426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 443.78

PM7_COSMO_Volue_cubic_ang 591.87

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.978208361891707

OPENEYE_Name (4~{S})-5-[[2-(4-fluorophenyl)-1,1-dimethyl-ethyl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC(C(=O)NC(C)(C)Cc3ccc(cc3)F)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)NC(Cc1ccc(cc1)F)(C)C)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/f/h30-32H

InChI_3D 1S/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t24-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,10,11,6,7,8,9,12,13,26,25,24,17,14,15,16,18,27,21,19,20,28,35,29,30,33,34,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:22,23,1,2,3,4,5,10,11,6,7,8,9,12,13,26,25,24,17,14,15,16,18,27,21,19,20,28,35,29,30,34,33,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;;;;;s17;s21;s25;s20s26;s22s23s24;s19s27;s20s28;d19;d20;d21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.7665,10.8843,0;2.5015,10.8843,0;.7665,11.8895,0;2.5015,11.8895,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.634,10.3868,0;1.634,12.3972,0;0,6.0208,0;.134,7.5208,0;-3.866,7.5208,0;2.634,8.3868,0;1.634,7.3868,0;1.634,9.3868,0;-2.866,7.5208,0;-1.866,7.5208,0;-.866,7.5208,0;1.634,8.3868,0;-.866,6.5208,0;.634,8.3868,0;.866,6.5208,0;.634,6.6548,0;-4.366,8.3868,0;-4.366,6.6548,0;1.634,13.3972,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.3338,10.6337,0;2.9341,10.6337,0;.3327,12.1382,0;2.9352,12.1382,0;2.634,8.8868,0;2.634,7.8868,0;3.134,8.3868,0;1.134,7.3868,0;2.134,7.3868,0;1.634,6.8868,0;2.134,9.3868,0;1.134,9.3868,0;-2.866,8.0208,0;-2.866,7.0208,0;-1.866,8.0208,0;-1.866,7.0208,0;-.866,8.0208,0;-1.299,6.2708,0;.384,8.8198,0;-4.866,6.6548,0;

Duplicates DB15460

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15460.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15460.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15460.sdf

Formula	C₂₈H₂₉FN₂O₄
MW	476.55
InChIKey	JWQMTWCFNZSLNR-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.3752
PSA	95.5
MR	132.587
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.99197
PM7_Total_Energy_ev	-5851.08698
PM7_Electronic_Energy_ev	-55204.40432
PM7_Dipole_Debye	2.88426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	443.78
PM7_COSMO_Volue_cubic_ang	591.87
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.978208361891707
OPENEYE_Name	(4~{S})-5-[[2-(4-fluorophenyl)-1,1-dimethyl-ethyl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC(C(=O)NC(C)(C)Cc3ccc(cc3)F)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)NC(Cc1ccc(cc1)F)(C)C)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/f/h30-32H
InChI_3D	1S/C28H29FN2O4/c1-28(2,18-19-8-14-23(29)15-9-19)31-27(35)24(16-17-25(32)33)30-26(34)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t24-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,10,11,6,7,8,9,12,13,26,25,24,17,14,15,16,18,27,21,19,20,28,35,29,30,33,34,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:22,23,1,2,3,4,5,10,11,6,7,8,9,12,13,26,25,24,17,14,15,16,18,27,21,19,20,28,35,29,30,34,33,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;;;;;s17;s21;s25;s20s26;s22s23s24;s19s27;s20s28;d19;d20;d21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.7665,10.8843,0;2.5015,10.8843,0;.7665,11.8895,0;2.5015,11.8895,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;1.634,10.3868,0;1.634,12.3972,0;0,6.0208,0;.134,7.5208,0;-3.866,7.5208,0;2.634,8.3868,0;1.634,7.3868,0;1.634,9.3868,0;-2.866,7.5208,0;-1.866,7.5208,0;-.866,7.5208,0;1.634,8.3868,0;-.866,6.5208,0;.634,8.3868,0;.866,6.5208,0;.634,6.6548,0;-4.366,8.3868,0;-4.366,6.6548,0;1.634,13.3972,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.3338,10.6337,0;2.9341,10.6337,0;.3327,12.1382,0;2.9352,12.1382,0;2.634,8.8868,0;2.634,7.8868,0;3.134,8.3868,0;1.134,7.3868,0;2.134,7.3868,0;1.634,6.8868,0;2.134,9.3868,0;1.134,9.3868,0;-2.866,8.0208,0;-2.866,7.0208,0;-1.866,8.0208,0;-1.866,7.0208,0;-.866,8.0208,0;-1.299,6.2708,0;.384,8.8198,0;-4.866,6.6548,0;
Duplicates	DB15460
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15460.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15460.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15460.sdf