CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193907_p0 (2536464)

Formula C₄₀H₄₈F₃N₇O₆

MW 779.86

InChIKey JVFZVEDSNFZITQ-VXHCMFKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.41

logP 7.1806

PSA 203.7

MR 200.758

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.0301

PM7_Total_Energy_ev -10034.27787

PM7_Electronic_Energy_ev -109807.04778

PM7_Dipole_Debye 6.94777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 757.34

PM7_COSMO_Volue_cubic_ang 964.8

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.994782770663562

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-(oxazol-2-ylmethylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCc4ncco4)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ncco1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C40H48F3N7O6/c41-40(42,43)30-16-12-28(13-17-30)26-56-31-18-14-29(15-19-31)36(39(54)47-25-35-46-22-23-55-35)50-38(53)33(11-5-7-21-45)49-37(52)32(10-4-6-20-44)48-34(51)24-27-8-2-1-3-9-27/h1-3,8-9,12-19,22-23,32-33,36H,4-7,10-11,20-21,24-26,44-45H2,(H,47,54)(H,48,51)(H,49,52)(H,50,53)/f/h47-50H

InChI_3D 1S/C40H48F3N7O6/c41-40(42,43)30-16-12-28(13-17-30)26-56-31-18-14-29(15-19-31)36(39(54)47-25-35-46-22-23-55-35)50-38(53)33(11-5-7-21-45)49-37(52)32(10-4-6-20-44)48-34(51)24-27-8-2-1-3-9-27/h1-3,8-9,12-19,22-23,32-33,36H,4-7,10-11,20-21,24-26,44-45H2,(H,47,54)(H,48,51)(H,49,52)(H,50,53)/t32-,33-,36-/m0/s1

AuxInfo 1/1/N:1,2,3,30,29,32,31,4,5,34,33,6,7,10,11,8,9,12,13,36,35,14,15,26,28,27,16,17,18,19,20,39,38,22,21,37,25,24,23,40,54,55,56,43,42,41,44,46,47,45,48,51,50,49,52,53/E:(2,3)(8,9)(12,13)(14,15)(16,17)(18,19)(41,42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;d14;d4s5;s6d7;s10d11;s8d9;s12d13;;;;;;s16s22;s17;s21;;;s29;s30;s29;s30;s31;s32;s18s23;s24s33;s25s34;s19;s14d21;s35;s36;s23s28;s24s37;s22s39;s25s38;d22;d23;d24;d25;s15s21;s20s27;s40;s40;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s42;s42;s43;s43;s44;s45;s46;s47;/rC:7.3204,-9.0618,0;7.9927,-8.3214,0;6.3419,-8.8554,0;7.6833,-7.365,0;6.0325,-7.899,0;9.1133,5.2938,0;10.8099,4.9308,0;9.3236,6.2768,0;11.0202,5.9138,0;6.7812,2.7221,0;7.3152,1.0713,0;7.7376,3.0315,0;8.2716,1.3807,0;;-.3065,.9519,0;6.7017,-7.1489,0;9.8575,4.6258,0;6.5748,1.7436,0;10.2781,6.5917,0;8.4876,2.3623,0;1.3131,.9519,0;6.0862,-5.246,0;3.9583,.8973,0;4.5474,-.4887,0;6.1408,-2.6008,0;6.3939,-6.1975,0;9.6483,3.648,0;2.2646,1.2597,0;2.9522,-2.0556,0;8.3515,-2.9368,0;2.0007,-2.3634,0;9.3029,-2.629,0;3.9037,-1.7479,0;7.4,-3.2445,0;1.0493,-2.6712,0;10.2544,-2.3213,0;4.9098,1.205,0;4.8551,-1.4401,0;6.4485,-3.5523,0;10.4873,7.5696,0;1.0014,0,0;.0978,-2.9789,0;11.2059,-2.0135,0;3.216,1.5674,0;5.2175,.2536,0;6.7563,-4.5037,0;5.1629,-2.3916,0;5.1083,-5.0368,0;3.7491,-.0806,0;3.5695,-.2795,0;6.8109,-1.8586,0;.5007,1.5426,0;9.4391,2.6701,0;9.5095,7.7788,0;11.4652,7.3604,0;10.6966,8.5475,0;7.4743,-9.5375,0;8.4815,-8.4267,0;6.0074,-9.227,0;8.0195,-6.9949,0;5.5433,-7.7958,0;8.6378,5.1392,0;11.1806,4.5952,0;8.9515,6.6107,0;11.4964,6.0663,0;6.4096,3.0566,0;7.2098,.5825,0;7.8408,3.5207,0;8.6417,1.0445,0;-.2944,-.4041,0;-.7821,1.1062,0;6.8697,-6.0436,0;5.9182,-6.3513,0;10.1373,3.5433,0;9.1594,3.7526,0;2.4184,.7839,0;2.1107,1.7354,0;3.1061,-2.5314,0;2.7983,-1.5799,0;8.5053,-3.4125,0;8.1976,-2.461,0;1.8469,-1.8877,0;2.1546,-2.8391,0;9.4568,-3.1048,0;9.149,-2.1533,0;4.0576,-2.2236,0;3.7498,-1.2722,0;7.5539,-3.7203,0;7.2461,-2.7688,0;.8954,-2.1954,0;1.2032,-3.1469,0;10.4083,-2.797,0;10.1005,-1.8455,0;4.7559,1.6808,0;5.3309,-1.2863,0;5.9728,-3.7062,0;-.2733,-2.6439,0;-.0068,-3.4678,0;11.577,-2.3486,0;11.3105,-1.5246,0;3.3206,2.0563,0;5.7064,.149,0;7.2452,-4.6084,0;4.8278,-2.7627,0;

Duplicates CHEMBL5193907_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p0.sdf

Formula	C₄₀H₄₈F₃N₇O₆
MW	779.86
InChIKey	JVFZVEDSNFZITQ-VXHCMFKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.41
logP	7.1806
PSA	203.7
MR	200.758
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.0301
PM7_Total_Energy_ev	-10034.27787
PM7_Electronic_Energy_ev	-109807.04778
PM7_Dipole_Debye	6.94777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	757.34
PM7_COSMO_Volue_cubic_ang	964.8
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.994782770663562
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-(oxazol-2-ylmethylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCc4ncco4)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ncco1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C40H48F3N7O6/c41-40(42,43)30-16-12-28(13-17-30)26-56-31-18-14-29(15-19-31)36(39(54)47-25-35-46-22-23-55-35)50-38(53)33(11-5-7-21-45)49-37(52)32(10-4-6-20-44)48-34(51)24-27-8-2-1-3-9-27/h1-3,8-9,12-19,22-23,32-33,36H,4-7,10-11,20-21,24-26,44-45H2,(H,47,54)(H,48,51)(H,49,52)(H,50,53)/f/h47-50H
InChI_3D	1S/C40H48F3N7O6/c41-40(42,43)30-16-12-28(13-17-30)26-56-31-18-14-29(15-19-31)36(39(54)47-25-35-46-22-23-55-35)50-38(53)33(11-5-7-21-45)49-37(52)32(10-4-6-20-44)48-34(51)24-27-8-2-1-3-9-27/h1-3,8-9,12-19,22-23,32-33,36H,4-7,10-11,20-21,24-26,44-45H2,(H,47,54)(H,48,51)(H,49,52)(H,50,53)/t32-,33-,36-/m0/s1
AuxInfo	1/1/N:1,2,3,30,29,32,31,4,5,34,33,6,7,10,11,8,9,12,13,36,35,14,15,26,28,27,16,17,18,19,20,39,38,22,21,37,25,24,23,40,54,55,56,43,42,41,44,46,47,45,48,51,50,49,52,53/E:(2,3)(8,9)(12,13)(14,15)(16,17)(18,19)(41,42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;d14;d4s5;s6d7;s10d11;s8d9;s12d13;;;;;;s16s22;s17;s21;;;s29;s30;s29;s30;s31;s32;s18s23;s24s33;s25s34;s19;s14d21;s35;s36;s23s28;s24s37;s22s39;s25s38;d22;d23;d24;d25;s15s21;s20s27;s40;s40;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s42;s42;s43;s43;s44;s45;s46;s47;/rC:7.3204,-9.0618,0;7.9927,-8.3214,0;6.3419,-8.8554,0;7.6833,-7.365,0;6.0325,-7.899,0;9.1133,5.2938,0;10.8099,4.9308,0;9.3236,6.2768,0;11.0202,5.9138,0;6.7812,2.7221,0;7.3152,1.0713,0;7.7376,3.0315,0;8.2716,1.3807,0;;-.3065,.9519,0;6.7017,-7.1489,0;9.8575,4.6258,0;6.5748,1.7436,0;10.2781,6.5917,0;8.4876,2.3623,0;1.3131,.9519,0;6.0862,-5.246,0;3.9583,.8973,0;4.5474,-.4887,0;6.1408,-2.6008,0;6.3939,-6.1975,0;9.6483,3.648,0;2.2646,1.2597,0;2.9522,-2.0556,0;8.3515,-2.9368,0;2.0007,-2.3634,0;9.3029,-2.629,0;3.9037,-1.7479,0;7.4,-3.2445,0;1.0493,-2.6712,0;10.2544,-2.3213,0;4.9098,1.205,0;4.8551,-1.4401,0;6.4485,-3.5523,0;10.4873,7.5696,0;1.0014,0,0;.0978,-2.9789,0;11.2059,-2.0135,0;3.216,1.5674,0;5.2175,.2536,0;6.7563,-4.5037,0;5.1629,-2.3916,0;5.1083,-5.0368,0;3.7491,-.0806,0;3.5695,-.2795,0;6.8109,-1.8586,0;.5007,1.5426,0;9.4391,2.6701,0;9.5095,7.7788,0;11.4652,7.3604,0;10.6966,8.5475,0;7.4743,-9.5375,0;8.4815,-8.4267,0;6.0074,-9.227,0;8.0195,-6.9949,0;5.5433,-7.7958,0;8.6378,5.1392,0;11.1806,4.5952,0;8.9515,6.6107,0;11.4964,6.0663,0;6.4096,3.0566,0;7.2098,.5825,0;7.8408,3.5207,0;8.6417,1.0445,0;-.2944,-.4041,0;-.7821,1.1062,0;6.8697,-6.0436,0;5.9182,-6.3513,0;10.1373,3.5433,0;9.1594,3.7526,0;2.4184,.7839,0;2.1107,1.7354,0;3.1061,-2.5314,0;2.7983,-1.5799,0;8.5053,-3.4125,0;8.1976,-2.461,0;1.8469,-1.8877,0;2.1546,-2.8391,0;9.4568,-3.1048,0;9.149,-2.1533,0;4.0576,-2.2236,0;3.7498,-1.2722,0;7.5539,-3.7203,0;7.2461,-2.7688,0;.8954,-2.1954,0;1.2032,-3.1469,0;10.4083,-2.797,0;10.1005,-1.8455,0;4.7559,1.6808,0;5.3309,-1.2863,0;5.9728,-3.7062,0;-.2733,-2.6439,0;-.0068,-3.4678,0;11.577,-2.3486,0;11.3105,-1.5246,0;3.3206,2.0563,0;5.7064,.149,0;7.2452,-4.6084,0;4.8278,-2.7627,0;
Duplicates	CHEMBL5193907_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p0.sdf