CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05408 (5420)

Formula C₂₆H₂₇F₄N₃O₇

MW 569.51

InChIKey SCVHJVCATBPIHN-GVDDSPQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.41

logP 3.4461

PSA 150.9

MR 132.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.83415

PM7_Total_Energy_ev -8046.52232

PM7_Electronic_Energy_ev -67025.0952

PM7_Dipole_Debye 1.92175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 542.55

PM7_COSMO_Volue_cubic_ang 637.04

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 3.1690007623888183

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[2-(2-~{tert}-butylanilino)-2-oxo-acetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

SMILES c1ccc(c(c1)C(C)(C)C)NC(=O)C(=O)NC(C(=O)NC(C(=O)COc2c(c(cc(c2F)F)F)F)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@@H](C(=O)COc1c(F)c(F)cc(c1F)F)NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C

InChI 1/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/f/h31-33,35H

InChI_3D 1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,23,22,25,6,9,10,7,24,15,17,11,12,8,16,14,13,26,37,38,39,40,28,27,29,32,34,35,33,31,30,36/E:(2,3,4)(14,15)(20,21)(27,28)(29,30)(35,36)/F:18,19,20,21,1,2,3,4,5,23,22,25,6,9,10,7,24,15,17,11,12,8,16,14,13,26,37,38,39,40,28,27,29,32,35,34,33,31,30,36/E:(2,3,4)(14,15)(20,21)(27,28)(29,30)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d5;s5;d8s9;s8d10;;s13;;;;;;;;s15;s17;s15s23;s16s18;s6s19s20s21;s7s13;s14s25;s16s24;d13;d14;d15;d16;d17;s17;s8s22;s9;s10;s11;s12;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-5.2051,9.7656,0;.8675,1.5027,0;0,2.0104,0;-3.4641,10.7604,0;-5.1992,10.7656,0;-4.336,9.2604,0;-4.3331,11.2656,0;-3.4611,9.7553,0;-.866,4.2604,0;-.866,5.2604,0;-.866,10.2604,0;-1.7321,7.7604,0;1.134,9.2604,0;-2.7321,6.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.7321,10.7604,0;.134,9.2604,0;-.866,9.2604,0;-1.7321,6.7604,0;1.735,2.0001,0;0,3.7604,0;-1.7321,5.7604,0;-.866,8.2604,0;-1.7321,3.7604,0;0,5.7604,0;0,10.7604,0;-2.5981,8.2604,0;1.634,8.3944,0;1.634,10.1264,0;-2.5981,11.2604,0;-6.0638,11.2681,0;-4.3419,8.2604,0;-4.3316,12.2656,0;-2.5966,9.2527,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-5.6392,9.5175,0;-2.7321,7.2604,0;-2.7321,6.2604,0;-3.2321,6.7604,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-1.4821,11.1934,0;-1.9821,10.3274,0;.134,8.7604,0;.134,9.7604,0;-1.366,9.2604,0;-1.2321,6.7604,0;.433,4.0104,0;-2.1651,5.5104,0;-.433,8.0104,0;2.134,10.1264,0;

Duplicates DB05408

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05408.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05408.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05408.sdf

Formula	C₂₆H₂₇F₄N₃O₇
MW	569.51
InChIKey	SCVHJVCATBPIHN-GVDDSPQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.41
logP	3.4461
PSA	150.9
MR	132.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.83415
PM7_Total_Energy_ev	-8046.52232
PM7_Electronic_Energy_ev	-67025.0952
PM7_Dipole_Debye	1.92175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	542.55
PM7_COSMO_Volue_cubic_ang	637.04
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	3.1690007623888183
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[2-(2-~{tert}-butylanilino)-2-oxo-acetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILES	c1ccc(c(c1)C(C)(C)C)NC(=O)C(=O)NC(C(=O)NC(C(=O)COc2c(c(cc(c2F)F)F)F)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)COc1c(F)c(F)cc(c1F)F)NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C
InChI	1/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/f/h31-33,35H
InChI_3D	1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,23,22,25,6,9,10,7,24,15,17,11,12,8,16,14,13,26,37,38,39,40,28,27,29,32,34,35,33,31,30,36/E:(2,3,4)(14,15)(20,21)(27,28)(29,30)(35,36)/F:18,19,20,21,1,2,3,4,5,23,22,25,6,9,10,7,24,15,17,11,12,8,16,14,13,26,37,38,39,40,28,27,29,32,35,34,33,31,30,36/E:(2,3,4)(14,15)(20,21)(27,28)(29,30)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d5;s5;d8s9;s8d10;;s13;;;;;;;;s15;s17;s15s23;s16s18;s6s19s20s21;s7s13;s14s25;s16s24;d13;d14;d15;d16;d17;s17;s8s22;s9;s10;s11;s12;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-5.2051,9.7656,0;.8675,1.5027,0;0,2.0104,0;-3.4641,10.7604,0;-5.1992,10.7656,0;-4.336,9.2604,0;-4.3331,11.2656,0;-3.4611,9.7553,0;-.866,4.2604,0;-.866,5.2604,0;-.866,10.2604,0;-1.7321,7.7604,0;1.134,9.2604,0;-2.7321,6.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.7321,10.7604,0;.134,9.2604,0;-.866,9.2604,0;-1.7321,6.7604,0;1.735,2.0001,0;0,3.7604,0;-1.7321,5.7604,0;-.866,8.2604,0;-1.7321,3.7604,0;0,5.7604,0;0,10.7604,0;-2.5981,8.2604,0;1.634,8.3944,0;1.634,10.1264,0;-2.5981,11.2604,0;-6.0638,11.2681,0;-4.3419,8.2604,0;-4.3316,12.2656,0;-2.5966,9.2527,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-5.6392,9.5175,0;-2.7321,7.2604,0;-2.7321,6.2604,0;-3.2321,6.7604,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-1.4821,11.1934,0;-1.9821,10.3274,0;.134,8.7604,0;.134,9.7604,0;-1.366,9.2604,0;-1.2321,6.7604,0;.433,4.0104,0;-2.1651,5.5104,0;-.433,8.0104,0;2.134,10.1264,0;
Duplicates	DB05408
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05408.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05408.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05408.sdf