CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188907_p7 (2530915)

Formula C₄₃H₅₃F₃N₆O₅

MW 790.93

InChIKey CUISCDZOVDFHTO-VYJJPOFBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 110

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.13

logP 5.3584

PSA 180.91

MR 213.212

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.85227

PM7_Total_Energy_ev -9975.32067

PM7_Electronic_Energy_ev -124087.9474

PM7_Dipole_Debye 31.27276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.228

PM7_LUMO_Energy_ev -5.363

PM7_COSMO_Area_square_ang 691.65

PM7_COSMO_Volue_cubic_ang 990.63

PM7_Electron_Affinity_ev 5.363

PM7_Ionization_Energy_ev 12.228

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -8.7955

PM7_Electronigativity_ev 8.7955

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 11.268874034959941

OPENEYE_Name [(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-oxo-1-phenyl-2-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cccc(c3)OCc4ccc(cc4)C(F)(F)F)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cccc(c1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/fC43H53F3N6O5/h47-52H/q+2

InChI_3D 1S/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/t36-,37-,39-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,33,32,35,34,7,8,9,12,10,11,17,37,36,13,14,15,16,39,38,18,29,30,31,19,20,23,21,22,24,42,41,25,40,28,27,26,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(12,13)(15,16)(20,21)(22,23)(44,45,46)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;d13;s14;s7;;d8s9;s13d14;d10s11;s15d16;s12d18;d17s18;;;;;s19s25;s23;s20;;;s32;s33;s32;s33;s34;s35;s21s26;s27s36;s28s37;s22;s38;s39;s26s30;s27s40;s25s42;s28s41;d25;d26;d27;d28;s24s31;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;s44;s45;/rC:;7.9924,8.8764,0;-.8675,.4975,0;.8675,.4975,0;7.4949,8.0089,0;7.4949,9.7439,0;-.7692,8.8728,0;-.8675,1.5027,0;.8675,1.5027,0;6.4897,8.0089,0;6.4897,9.7439,0;.2308,8.8771,0;-3.7744,10.6109,0;-3.777,12.3459,0;-4.7796,10.6094,0;-4.7822,12.3444,0;-1.2731,9.7426,0;.2282,10.6123,0;0,2.0104,0;-3.2782,11.4791,0;5.982,8.8764,0;-5.2886,11.4762,0;.7321,9.7425,0;-.7769,10.6167,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;1.7321,9.7425,0;-2.2782,11.4806,0;4.366,5.3764,0;-1.134,5.5104,0;5.366,5.3764,0;-2.134,5.5104,0;3.366,5.3764,0;-.134,5.5104,0;6.366,5.3764,0;-3.134,5.5104,0;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;-6.2886,11.4747,0;7.366,5.3764,0;-4.134,5.5104,0;2.732,9.7425,0;4.232,7.8764,0;.866,4.5104,0;2.366,6.3764,0;-.866,4.5104,0;2.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;-1.2782,11.482,0;-6.2871,10.4747,0;-6.29,12.4747,0;-7.2886,11.4733,0;0,-.5,0;8.4924,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;7.7456,7.5763,0;7.7456,10.1766,0;-1.018,8.439,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.241,7.5752,0;6.241,10.1777,0;.4814,8.4445,0;-3.5232,10.1786,0;-3.527,12.7789,0;-5.0277,10.1753,0;-5.0315,12.7778,0;-1.7731,9.7404,0;.4788,11.0449,0;-.5,3.0104,0;.5,3.0104,0;1.732,10.2425,0;1.7321,9.2425,0;-2.2789,11.9806,0;-2.2775,10.9806,0;4.366,5.8764,0;4.366,4.8764,0;-1.134,6.0104,0;-1.134,5.0104,0;5.366,4.8764,0;5.366,5.8764,0;-2.134,5.0104,0;-2.134,6.0104,0;2.866,5.3764,0;3.366,4.8764,0;-.134,6.0104,0;-.134,5.0104,0;6.366,5.8764,0;6.366,4.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;4.232,9.3764,0;3.866,6.3764,0;.866,6.0104,0;7.366,5.8764,0;7.366,4.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;2.982,10.1755,0;4.6651,7.6264,0;1.299,4.2604,0;2.116,6.8094,0;7.866,5.3764,0;-4.634,5.5104,0;

Duplicates CHEMBL5188907_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p7.sdf

Formula	C₄₃H₅₃F₃N₆O₅
MW	790.93
InChIKey	CUISCDZOVDFHTO-VYJJPOFBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	110
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.13
logP	5.3584
PSA	180.91
MR	213.212
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.85227
PM7_Total_Energy_ev	-9975.32067
PM7_Electronic_Energy_ev	-124087.9474
PM7_Dipole_Debye	31.27276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.228
PM7_LUMO_Energy_ev	-5.363
PM7_COSMO_Area_square_ang	691.65
PM7_COSMO_Volue_cubic_ang	990.63
PM7_Electron_Affinity_ev	5.363
PM7_Ionization_Energy_ev	12.228
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-8.7955
PM7_Electronigativity_ev	8.7955
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	11.268874034959941
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-oxo-1-phenyl-2-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cccc(c3)OCc4ccc(cc4)C(F)(F)F)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cccc(c1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/fC43H53F3N6O5/h47-52H/q+2
InChI_3D	1S/C43H51F3N6O5/c44-43(45,46)34-22-20-31(21-23-34)29-57-35-17-11-14-32(26-35)28-49-42(56)39(33-15-5-2-6-16-33)52-41(55)37(19-8-10-25-48)51-40(54)36(18-7-9-24-47)50-38(53)27-30-12-3-1-4-13-30/h1-6,11-17,20-23,26,36-37,39H,7-10,18-19,24-25,27-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/t36-,37-,39-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,33,32,35,34,7,8,9,12,10,11,17,37,36,13,14,15,16,39,38,18,29,30,31,19,20,23,21,22,24,42,41,25,40,28,27,26,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(12,13)(15,16)(20,21)(22,23)(44,45,46)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;d13;s14;s7;;d8s9;s13d14;d10s11;s15d16;s12d18;d17s18;;;;;s19s25;s23;s20;;;s32;s33;s32;s33;s34;s35;s21s26;s27s36;s28s37;s22;s38;s39;s26s30;s27s40;s25s42;s28s41;d25;d26;d27;d28;s24s31;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;s44;s45;/rC:;7.9924,8.8764,0;-.8675,.4975,0;.8675,.4975,0;7.4949,8.0089,0;7.4949,9.7439,0;-.7692,8.8728,0;-.8675,1.5027,0;.8675,1.5027,0;6.4897,8.0089,0;6.4897,9.7439,0;.2308,8.8771,0;-3.7744,10.6109,0;-3.777,12.3459,0;-4.7796,10.6094,0;-4.7822,12.3444,0;-1.2731,9.7426,0;.2282,10.6123,0;0,2.0104,0;-3.2782,11.4791,0;5.982,8.8764,0;-5.2886,11.4762,0;.7321,9.7425,0;-.7769,10.6167,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;1.7321,9.7425,0;-2.2782,11.4806,0;4.366,5.3764,0;-1.134,5.5104,0;5.366,5.3764,0;-2.134,5.5104,0;3.366,5.3764,0;-.134,5.5104,0;6.366,5.3764,0;-3.134,5.5104,0;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;-6.2886,11.4747,0;7.366,5.3764,0;-4.134,5.5104,0;2.732,9.7425,0;4.232,7.8764,0;.866,4.5104,0;2.366,6.3764,0;-.866,4.5104,0;2.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;-1.2782,11.482,0;-6.2871,10.4747,0;-6.29,12.4747,0;-7.2886,11.4733,0;0,-.5,0;8.4924,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;7.7456,7.5763,0;7.7456,10.1766,0;-1.018,8.439,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.241,7.5752,0;6.241,10.1777,0;.4814,8.4445,0;-3.5232,10.1786,0;-3.527,12.7789,0;-5.0277,10.1753,0;-5.0315,12.7778,0;-1.7731,9.7404,0;.4788,11.0449,0;-.5,3.0104,0;.5,3.0104,0;1.732,10.2425,0;1.7321,9.2425,0;-2.2789,11.9806,0;-2.2775,10.9806,0;4.366,5.8764,0;4.366,4.8764,0;-1.134,6.0104,0;-1.134,5.0104,0;5.366,4.8764,0;5.366,5.8764,0;-2.134,5.0104,0;-2.134,6.0104,0;2.866,5.3764,0;3.366,4.8764,0;-.134,6.0104,0;-.134,5.0104,0;6.366,5.8764,0;6.366,4.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;4.232,9.3764,0;3.866,6.3764,0;.866,6.0104,0;7.366,5.8764,0;7.366,4.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;2.982,10.1755,0;4.6651,7.6264,0;1.299,4.2604,0;2.116,6.8094,0;7.866,5.3764,0;-4.634,5.5104,0;
Duplicates	CHEMBL5188907_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188907_p7.sdf