CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04653 (4967)

Formula C₃₀H₄₀FN₃O₆

MW 557.66

InChIKey JCRSHQCFRMCMOC-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.0028

PSA 133.83

MR 150.367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.71303

PM7_Total_Energy_ev -7022.31979

PM7_Electronic_Energy_ev -72353.82754

PM7_Dipole_Debye 6.27167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 531.42

PM7_COSMO_Volue_cubic_ang 712.75

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.65881966651439

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-3-fluoro-1-[(4-hydroxyphenyl)methyl]-2-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)Cc2ccc(cc2)O)CC(C)C)CC(C)C

Canonical_SMILES FCC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C

InChI 1/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/f/h32-34H

InChI_3D 1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,9,24,25,21,23,22,29,30,10,11,12,26,27,28,13,14,15,16,40,31,32,33,38,34,35,36,37,39/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;;s10;s11;s13;;;s13s21;s14s24;s15s25;s17s18s24;s19s20s25;s14s26;s15s27;s16s28;d13;d14;d15;d16;s12;s16s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.3302,8.9895,0;-6.8276,9.857,0;-8.8328,9.8601,0;-7.3302,10.7276,0;-7.3301,8.9924,0;0,2.0104,0;-8.3353,10.7335,0;-7.1962,6.7604,0;-4.8301,6.3944,0;-2.5981,7.2604,0;-.866,5.2604,0;-4.1962,9.4925,0;-2.8301,9.8585,0;.134,7.9925,0;-.2321,9.3585,0;-6.8301,8.1264,0;0,3.7604,0;-7.1962,5.7604,0;-3.8301,8.1264,0;-1.2321,7.6264,0;-6.3301,7.2604,0;-4.3301,7.2604,0;-1.7321,6.7604,0;-3.3301,8.9925,0;-.7321,8.4925,0;-5.8301,6.3944,0;-3.4641,6.7604,0;-.866,6.2604,0;-8.0622,7.2604,0;-4.3301,5.5283,0;-2.5981,8.2604,0;-1.7321,4.7604,0;-8.8353,11.5995,0;0,4.7604,0;-7.1962,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.5795,8.5562,0;-6.3276,9.8563,0;-9.3328,9.8586,0;-7.0789,11.1598,0;-3.9462,9.9255,0;-4.4462,9.0594,0;-4.6292,9.7425,0;-2.3971,9.6085,0;-3.2631,10.1085,0;-2.5801,10.2915,0;-.116,7.5594,0;.384,8.4255,0;.567,7.7425,0;-.6651,9.6085,0;.201,9.1085,0;.0179,9.7915,0;-6.3971,8.3764,0;-7.2631,7.8764,0;-.5,3.7604,0;.5,3.7604,0;-7.6962,5.7604,0;-6.6962,5.7604,0;-4.2631,8.3764,0;-3.3971,7.8764,0;-.799,7.3764,0;-1.6651,7.8764,0;-5.8971,7.5104,0;-4.7631,7.5104,0;-1.9821,6.3274,0;-2.8971,8.7425,0;-1.1651,8.7425,0;-6.0801,5.9614,0;-3.4641,6.2604,0;-.433,6.5104,0;-9.3353,11.5995,0;

Duplicates DB04653

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04653.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04653.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04653.sdf

Formula	C₃₀H₄₀FN₃O₆
MW	557.66
InChIKey	JCRSHQCFRMCMOC-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.0028
PSA	133.83
MR	150.367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.71303
PM7_Total_Energy_ev	-7022.31979
PM7_Electronic_Energy_ev	-72353.82754
PM7_Dipole_Debye	6.27167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	531.42
PM7_COSMO_Volue_cubic_ang	712.75
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.65881966651439
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-3-fluoro-1-[(4-hydroxyphenyl)methyl]-2-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)Cc2ccc(cc2)O)CC(C)C)CC(C)C
Canonical_SMILES	FCC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
InChI	1/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/f/h32-34H
InChI_3D	1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,9,24,25,21,23,22,29,30,10,11,12,26,27,28,13,14,15,16,40,31,32,33,38,34,35,36,37,39/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;;s10;s11;s13;;;s13s21;s14s24;s15s25;s17s18s24;s19s20s25;s14s26;s15s27;s16s28;d13;d14;d15;d16;s12;s16s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.3302,8.9895,0;-6.8276,9.857,0;-8.8328,9.8601,0;-7.3302,10.7276,0;-7.3301,8.9924,0;0,2.0104,0;-8.3353,10.7335,0;-7.1962,6.7604,0;-4.8301,6.3944,0;-2.5981,7.2604,0;-.866,5.2604,0;-4.1962,9.4925,0;-2.8301,9.8585,0;.134,7.9925,0;-.2321,9.3585,0;-6.8301,8.1264,0;0,3.7604,0;-7.1962,5.7604,0;-3.8301,8.1264,0;-1.2321,7.6264,0;-6.3301,7.2604,0;-4.3301,7.2604,0;-1.7321,6.7604,0;-3.3301,8.9925,0;-.7321,8.4925,0;-5.8301,6.3944,0;-3.4641,6.7604,0;-.866,6.2604,0;-8.0622,7.2604,0;-4.3301,5.5283,0;-2.5981,8.2604,0;-1.7321,4.7604,0;-8.8353,11.5995,0;0,4.7604,0;-7.1962,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.5795,8.5562,0;-6.3276,9.8563,0;-9.3328,9.8586,0;-7.0789,11.1598,0;-3.9462,9.9255,0;-4.4462,9.0594,0;-4.6292,9.7425,0;-2.3971,9.6085,0;-3.2631,10.1085,0;-2.5801,10.2915,0;-.116,7.5594,0;.384,8.4255,0;.567,7.7425,0;-.6651,9.6085,0;.201,9.1085,0;.0179,9.7915,0;-6.3971,8.3764,0;-7.2631,7.8764,0;-.5,3.7604,0;.5,3.7604,0;-7.6962,5.7604,0;-6.6962,5.7604,0;-4.2631,8.3764,0;-3.3971,7.8764,0;-.799,7.3764,0;-1.6651,7.8764,0;-5.8971,7.5104,0;-4.7631,7.5104,0;-1.9821,6.3274,0;-2.8971,8.7425,0;-1.1651,8.7425,0;-6.0801,5.9614,0;-3.4641,6.2604,0;-.433,6.5104,0;-9.3353,11.5995,0;
Duplicates	DB04653
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04653.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04653.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04653.sdf