CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105002_p7 (5206)

Formula C₄₀H₅₆N₅O₆

MW 702.91

InChIKey OGBBCDCRCVTNKS-RERNSBIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 109

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.04

logP 4.7787

PSA 162.47

MR 200.031

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.13435

PM7_Total_Energy_ev -8367.96954

PM7_Electronic_Energy_ev -103546.49574

PM7_Dipole_Debye 2.63394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.524

PM7_LUMO_Energy_ev -2.79

PM7_COSMO_Area_square_ang 683.29

PM7_COSMO_Volue_cubic_ang 922.2

PM7_Electron_Affinity_ev 2.79

PM7_Ionization_Energy_ev 11.524

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -7.157

PM7_Electronigativity_ev 7.157

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 5.864741126631555

OPENEYE_Name [(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-butyl-ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]CCCC)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES CCCC[NH2+][C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C

InChI 1/C40H55N5O6/c1-6-7-23-41-35(39(49)44-33(27(2)3)37(47)42-25-30-19-13-9-14-20-30)36(46)32(24-29-17-11-8-12-18-29)43-38(48)34(28(4)5)45-40(50)51-26-31-21-15-10-16-22-31/h8-22,27-28,32-36,41,46H,6-7,23-26H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/fC40H56N5O6/h41-45H/q+1

InChI_3D 1S/C40H55N5O6/c1-6-7-23-41-35(39(49)44-33(27(2)3)37(47)42-25-30-19-13-9-14-20-30)36(46)32(24-29-17-11-8-12-18-29)43-38(48)34(28(4)5)45-40(50)51-26-31-21-15-10-16-22-31/h8-22,27-28,32-36,41,46H,6-7,23-26H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/t32-,33-,34-,35+,36+/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,33,28,29,30,37,38,16,17,18,39,34,36,35,40,19,21,20,22,45,41,43,42,44,50,46,48,47,49,51/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;s16;s17;s18;s23;s31;s32;s19;s20;s21;s24s25s34;s26s27s36;s28;s35s39;s19s29;s20s34;s21s39;s22s36;s33s35;d19;d20;d21;d22;s40;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s50;s45;/rC:;3.366,12.3868,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;2.4985,11.8893,0;4.2335,11.8893,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,10.8841,0;4.2335,10.8841,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;3.366,10.3764,0;-5.0981,8.3764,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;0,11.0104,0;3.5,5.8764,0;2.5,4.8764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;3.366,9.3764,0;-4.2321,7.8764,0;0,10.0104,0;0,9.0104,0;0,8.0104,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;3.366,8.3764,0;1.5,6.8764,0;-1,4.0104,0;-2.5,5.8764,0;0,7.0104,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;3.366,12.8868,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,12.14,0;4.6662,12.14,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,10.6354,0;4.6673,10.6354,0;-5.973,7.379,0;-4.6717,9.6328,0;-.5,11.0104,0;.5,11.0104,0;0,11.5104,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.866,9.3764,0;3.866,9.3764,0;-4.4821,7.4434,0;-3.9821,8.3094,0;.5,10.0104,0;-.5,10.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;3.799,8.1264,0;1.25,7.3094,0;-1.25,3.5774,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;

Duplicates CHEMBL105002_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p7.sdf

Formula	C₄₀H₅₆N₅O₆
MW	702.91
InChIKey	OGBBCDCRCVTNKS-RERNSBIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	109
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.04
logP	4.7787
PSA	162.47
MR	200.031
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.13435
PM7_Total_Energy_ev	-8367.96954
PM7_Electronic_Energy_ev	-103546.49574
PM7_Dipole_Debye	2.63394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.524
PM7_LUMO_Energy_ev	-2.79
PM7_COSMO_Area_square_ang	683.29
PM7_COSMO_Volue_cubic_ang	922.2
PM7_Electron_Affinity_ev	2.79
PM7_Ionization_Energy_ev	11.524
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-7.157
PM7_Electronigativity_ev	7.157
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	5.864741126631555
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-butyl-ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]CCCC)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	CCCC[NH2+][C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChI	1/C40H55N5O6/c1-6-7-23-41-35(39(49)44-33(27(2)3)37(47)42-25-30-19-13-9-14-20-30)36(46)32(24-29-17-11-8-12-18-29)43-38(48)34(28(4)5)45-40(50)51-26-31-21-15-10-16-22-31/h8-22,27-28,32-36,41,46H,6-7,23-26H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/fC40H56N5O6/h41-45H/q+1
InChI_3D	1S/C40H55N5O6/c1-6-7-23-41-35(39(49)44-33(27(2)3)37(47)42-25-30-19-13-9-14-20-30)36(46)32(24-29-17-11-8-12-18-29)43-38(48)34(28(4)5)45-40(50)51-26-31-21-15-10-16-22-31/h8-22,27-28,32-36,41,46H,6-7,23-26H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/p+1/t32-,33-,34-,35+,36+/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,33,28,29,30,37,38,16,17,18,39,34,36,35,40,19,21,20,22,45,41,43,42,44,50,46,48,47,49,51/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;s16;s17;s18;s23;s31;s32;s19;s20;s21;s24s25s34;s26s27s36;s28;s35s39;s19s29;s20s34;s21s39;s22s36;s33s35;d19;d20;d21;d22;s40;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s50;s45;/rC:;3.366,12.3868,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;2.4985,11.8893,0;4.2335,11.8893,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,10.8841,0;4.2335,10.8841,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;3.366,10.3764,0;-5.0981,8.3764,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;0,11.0104,0;3.5,5.8764,0;2.5,4.8764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;3.366,9.3764,0;-4.2321,7.8764,0;0,10.0104,0;0,9.0104,0;0,8.0104,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;3.366,8.3764,0;1.5,6.8764,0;-1,4.0104,0;-2.5,5.8764,0;0,7.0104,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;3.366,12.8868,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,12.14,0;4.6662,12.14,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,10.6354,0;4.6673,10.6354,0;-5.973,7.379,0;-4.6717,9.6328,0;-.5,11.0104,0;.5,11.0104,0;0,11.5104,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.866,9.3764,0;3.866,9.3764,0;-4.4821,7.4434,0;-3.9821,8.3094,0;.5,10.0104,0;-.5,10.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;3.799,8.1264,0;1.25,7.3094,0;-1.25,3.5774,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;
Duplicates	CHEMBL105002_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p7.sdf