CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193907_p7 (2536465)

Formula C₄₀H₅₀F₃N₇O₆

MW 781.88

InChIKey JVFZVEDSNFZITQ-GWSSNCMENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 106

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.41

logP 4.3464

PSA 206.94

MR 203.273

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.12119

PM7_Total_Energy_ev -10047.30084

PM7_Electronic_Energy_ev -113268.89525

PM7_Dipole_Debye 24.76804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.814

PM7_LUMO_Energy_ev -4.774

PM7_COSMO_Area_square_ang 725.57

PM7_COSMO_Volue_cubic_ang 959.42

PM7_Electron_Affinity_ev 4.774

PM7_Ionization_Energy_ev 12.814

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -8.794

PM7_Electronigativity_ev 8.794

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 9.618710945273632

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCc4ncco4)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[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)CCCC[NH3+]

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)/p+2/fC40H50F3N7O6/h44-45,47-50H/q+2

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)/p+2/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;/rC:4.1471,12.0049,0;3.4748,11.2646,0;5.1256,11.7985,0;3.7842,10.3082,0;5.435,10.8421,0;4.0573,-4.5968,0;5.3451,-5.7594,0;3.3837,-5.3429,0;4.6715,-6.5055,0;4.776,-1.2004,0;6.4268,-.6664,0;5.0854,-2.1568,0;6.7362,-1.6228,0;;-.3065,.9519,0;4.7658,10.0921,0;5.0346,-4.8088,0;5.4483,-.46,0;3.6874,-6.3011,0;6.067,-2.3728,0;1.3131,.9519,0;5.3813,8.1891,0;3.9583,.8973,0;5.2721,2.8988,0;5.3267,5.544,0;5.0736,9.1406,0;5.7047,-4.0666,0;2.2646,1.2597,0;6.8673,4.4657,0;3.116,5.8799,0;7.8188,4.7735,0;2.1646,5.5722,0;5.9158,4.158,0;4.0675,6.1877,0;8.7702,5.0813,0;1.2131,5.2644,0;4.9098,1.205,0;4.9644,3.8502,0;5.019,6.4954,0;3.0172,-7.0433,0;1.0014,0,0;9.7217,5.389,0;.2616,4.9567,0;3.216,1.5674,0;4.602,2.1565,0;4.7112,7.4469,0;4.6566,4.8017,0;6.3592,7.9799,0;3.7491,-.0806,0;6.25,2.6896,0;6.3046,5.3347,0;.5007,1.5426,0;6.3748,-3.3243,0;2.275,-6.3732,0;3.7595,-7.7134,0;2.3471,-7.7856,0;3.9932,12.4806,0;2.986,11.3699,0;5.4601,12.1701,0;3.448,9.938,0;5.9242,10.739,0;3.9041,-4.1208,0;5.8342,-5.8633,0;2.895,-5.2368,0;4.8268,-6.9808,0;4.2873,-1.095,0;6.7613,-.2948,0;4.7492,-2.5269,0;7.2254,-1.726,0;-.2944,-.4041,0;-.7821,1.1062,0;4.5978,8.9867,0;5.5493,9.2945,0;6.0758,-4.4016,0;5.3335,-3.7315,0;2.4184,.7839,0;2.1107,1.7354,0;6.7134,4.9415,0;7.0212,3.99,0;2.9622,6.3556,0;3.2699,5.4042,0;7.9726,4.2978,0;7.6649,5.2492,0;2.0107,6.0479,0;2.3185,5.0964,0;5.762,4.6337,0;6.0697,3.6823,0;3.9136,6.6634,0;4.2214,5.7119,0;8.9241,4.6055,0;8.6164,5.557,0;1.0592,5.7401,0;1.367,4.7887,0;5.3855,1.3589,0;4.4886,3.6964,0;5.4947,6.6493,0;9.8756,4.9133,0;9.5678,5.8647,0;.1078,5.4324,0;.4155,4.4809,0;3.3206,2.0563,0;4.1131,2.2611,0;4.2223,7.5515,0;4.1677,4.9063,0;10.1974,5.5429,0;-.2141,4.8028,0;

Duplicates CHEMBL5193907_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p7.sdf

Formula	C₄₀H₅₀F₃N₇O₆
MW	781.88
InChIKey	JVFZVEDSNFZITQ-GWSSNCMENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	106
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.41
logP	4.3464
PSA	206.94
MR	203.273
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.12119
PM7_Total_Energy_ev	-10047.30084
PM7_Electronic_Energy_ev	-113268.89525
PM7_Dipole_Debye	24.76804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.814
PM7_LUMO_Energy_ev	-4.774
PM7_COSMO_Area_square_ang	725.57
PM7_COSMO_Volue_cubic_ang	959.42
PM7_Electron_Affinity_ev	4.774
PM7_Ionization_Energy_ev	12.814
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-8.794
PM7_Electronigativity_ev	8.794
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	9.618710945273632
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-(oxazol-2-ylmethylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCc4ncco4)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[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)CCCC[NH3+]
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)/p+2/fC40H50F3N7O6/h44-45,47-50H/q+2
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)/p+2/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;/rC:4.1471,12.0049,0;3.4748,11.2646,0;5.1256,11.7985,0;3.7842,10.3082,0;5.435,10.8421,0;4.0573,-4.5968,0;5.3451,-5.7594,0;3.3837,-5.3429,0;4.6715,-6.5055,0;4.776,-1.2004,0;6.4268,-.6664,0;5.0854,-2.1568,0;6.7362,-1.6228,0;;-.3065,.9519,0;4.7658,10.0921,0;5.0346,-4.8088,0;5.4483,-.46,0;3.6874,-6.3011,0;6.067,-2.3728,0;1.3131,.9519,0;5.3813,8.1891,0;3.9583,.8973,0;5.2721,2.8988,0;5.3267,5.544,0;5.0736,9.1406,0;5.7047,-4.0666,0;2.2646,1.2597,0;6.8673,4.4657,0;3.116,5.8799,0;7.8188,4.7735,0;2.1646,5.5722,0;5.9158,4.158,0;4.0675,6.1877,0;8.7702,5.0813,0;1.2131,5.2644,0;4.9098,1.205,0;4.9644,3.8502,0;5.019,6.4954,0;3.0172,-7.0433,0;1.0014,0,0;9.7217,5.389,0;.2616,4.9567,0;3.216,1.5674,0;4.602,2.1565,0;4.7112,7.4469,0;4.6566,4.8017,0;6.3592,7.9799,0;3.7491,-.0806,0;6.25,2.6896,0;6.3046,5.3347,0;.5007,1.5426,0;6.3748,-3.3243,0;2.275,-6.3732,0;3.7595,-7.7134,0;2.3471,-7.7856,0;3.9932,12.4806,0;2.986,11.3699,0;5.4601,12.1701,0;3.448,9.938,0;5.9242,10.739,0;3.9041,-4.1208,0;5.8342,-5.8633,0;2.895,-5.2368,0;4.8268,-6.9808,0;4.2873,-1.095,0;6.7613,-.2948,0;4.7492,-2.5269,0;7.2254,-1.726,0;-.2944,-.4041,0;-.7821,1.1062,0;4.5978,8.9867,0;5.5493,9.2945,0;6.0758,-4.4016,0;5.3335,-3.7315,0;2.4184,.7839,0;2.1107,1.7354,0;6.7134,4.9415,0;7.0212,3.99,0;2.9622,6.3556,0;3.2699,5.4042,0;7.9726,4.2978,0;7.6649,5.2492,0;2.0107,6.0479,0;2.3185,5.0964,0;5.762,4.6337,0;6.0697,3.6823,0;3.9136,6.6634,0;4.2214,5.7119,0;8.9241,4.6055,0;8.6164,5.557,0;1.0592,5.7401,0;1.367,4.7887,0;5.3855,1.3589,0;4.4886,3.6964,0;5.4947,6.6493,0;9.8756,4.9133,0;9.5678,5.8647,0;.1078,5.4324,0;.4155,4.4809,0;3.3206,2.0563,0;4.1131,2.2611,0;4.2223,7.5515,0;4.1677,4.9063,0;10.1974,5.5429,0;-.2141,4.8028,0;
Duplicates	CHEMBL5193907_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193907_p7.sdf