CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105002_p0 (5205)

Formula C₄₀H₅₅N₅O₆

MW 701.9

InChIKey OGBBCDCRCVTNKS-MJFCMENWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 108

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.04

logP 6.1958

PSA 157.89

MR 198.773

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.74696

PM7_Total_Energy_ev -8360.12635

PM7_Electronic_Energy_ev -100881.62831

PM7_Dipole_Debye 4.01136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 707.24

PM7_COSMO_Volue_cubic_ang 910.1

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 2.3463183226377518

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-3-(butylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCCCC)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES CCCCN[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)/f/h42-45H

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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.366,12.3868,0;6.8391,-1.3608,0;-.8675,.4975,0;.8675,.4975,0;-2.4985,11.8893,0;-4.2335,11.8893,0;6.842,-.3608,0;5.9745,-1.8634,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4985,10.8841,0;-4.2335,10.8841,0;5.9715,.1418,0;5.104,-1.3608,0;0,2.0104,0;-3.366,10.3764,0;5.0981,-.3556,0;-2.5,7.8764,0;-1,6.0104,0;1.5,3.1444,0;3.366,1.6444,0;3,9.4745,0;-3.5,5.8764,0;-2.5,4.8764,0;3.5,4.1444,0;4.5,3.1444,0;0,3.0104,0;-3.366,9.3764,0;4.2321,.1444,0;2.5,8.6085,0;2,7.7425,0;1.5,6.8764,0;-2.5,6.8764,0;0,6.0104,0;2.5,3.1444,0;-2.5,5.8764,0;3.5,3.1444,0;0,4.0104,0;0,5.0104,0;-3.366,8.3764,0;-1.5,6.8764,0;1,4.0104,0;2.5,2.1444,0;1,6.0104,0;-1.634,8.3764,0;-1.5,5.1444,0;1,2.2783,0;4.2321,2.1444,0;-1,5.0104,0;3.366,.6444,0;0,-.5,0;-3.366,12.8868,0;7.2721,-1.6108,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0659,12.14,0;-4.6662,12.14,0;7.2754,-.1114,0;5.9753,-2.3634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0648,10.6354,0;-4.6673,10.6354,0;5.973,.6418,0;4.6717,-1.612,0;3.433,9.2245,0;2.567,9.7245,0;3.25,9.9075,0;-3.5,6.3764,0;-3.5,5.3764,0;-4,5.8764,0;-2,4.8764,0;-3,4.8764,0;-2.5,4.3764,0;3,4.1444,0;4,4.1444,0;3.5,4.6444,0;4.5,3.6444,0;4.5,2.6444,0;5,3.1444,0;-.5,3.0104,0;.5,3.0104,0;-2.866,9.3764,0;-3.866,9.3764,0;4.4821,.5774,0;3.9821,-.2886,0;2.067,8.8585,0;2.933,8.3585,0;1.567,7.9925,0;2.433,7.4925,0;1.067,7.1264,0;1.933,6.6264,0;-3,6.8764,0;0,6.5104,0;2.5,3.6444,0;-2,5.8764,0;3.5,2.6444,0;-.5,4.0104,0;.5,5.0104,0;-3.799,8.1264,0;-1.25,7.3094,0;1.25,4.4434,0;2.067,1.8944,0;1.25,5.5774,0;-1.25,4.5774,0;

Duplicates CHEMBL105002_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p0.sdf

Formula	C₄₀H₅₅N₅O₆
MW	701.9
InChIKey	OGBBCDCRCVTNKS-MJFCMENWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	108
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.04
logP	6.1958
PSA	157.89
MR	198.773
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.74696
PM7_Total_Energy_ev	-8360.12635
PM7_Electronic_Energy_ev	-100881.62831
PM7_Dipole_Debye	4.01136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	707.24
PM7_COSMO_Volue_cubic_ang	910.1
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	2.3463183226377518
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-3-(butylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCCCC)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	CCCCN[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)/f/h42-45H
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)/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:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.366,12.3868,0;6.8391,-1.3608,0;-.8675,.4975,0;.8675,.4975,0;-2.4985,11.8893,0;-4.2335,11.8893,0;6.842,-.3608,0;5.9745,-1.8634,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4985,10.8841,0;-4.2335,10.8841,0;5.9715,.1418,0;5.104,-1.3608,0;0,2.0104,0;-3.366,10.3764,0;5.0981,-.3556,0;-2.5,7.8764,0;-1,6.0104,0;1.5,3.1444,0;3.366,1.6444,0;3,9.4745,0;-3.5,5.8764,0;-2.5,4.8764,0;3.5,4.1444,0;4.5,3.1444,0;0,3.0104,0;-3.366,9.3764,0;4.2321,.1444,0;2.5,8.6085,0;2,7.7425,0;1.5,6.8764,0;-2.5,6.8764,0;0,6.0104,0;2.5,3.1444,0;-2.5,5.8764,0;3.5,3.1444,0;0,4.0104,0;0,5.0104,0;-3.366,8.3764,0;-1.5,6.8764,0;1,4.0104,0;2.5,2.1444,0;1,6.0104,0;-1.634,8.3764,0;-1.5,5.1444,0;1,2.2783,0;4.2321,2.1444,0;-1,5.0104,0;3.366,.6444,0;0,-.5,0;-3.366,12.8868,0;7.2721,-1.6108,0;-1.3001,.2469,0;1.3001,.2469,0;-2.0659,12.14,0;-4.6662,12.14,0;7.2754,-.1114,0;5.9753,-2.3634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0648,10.6354,0;-4.6673,10.6354,0;5.973,.6418,0;4.6717,-1.612,0;3.433,9.2245,0;2.567,9.7245,0;3.25,9.9075,0;-3.5,6.3764,0;-3.5,5.3764,0;-4,5.8764,0;-2,4.8764,0;-3,4.8764,0;-2.5,4.3764,0;3,4.1444,0;4,4.1444,0;3.5,4.6444,0;4.5,3.6444,0;4.5,2.6444,0;5,3.1444,0;-.5,3.0104,0;.5,3.0104,0;-2.866,9.3764,0;-3.866,9.3764,0;4.4821,.5774,0;3.9821,-.2886,0;2.067,8.8585,0;2.933,8.3585,0;1.567,7.9925,0;2.433,7.4925,0;1.067,7.1264,0;1.933,6.6264,0;-3,6.8764,0;0,6.5104,0;2.5,3.6444,0;-2,5.8764,0;3.5,2.6444,0;-.5,4.0104,0;.5,5.0104,0;-3.799,8.1264,0;-1.25,7.3094,0;1.25,4.4434,0;2.067,1.8944,0;1.25,5.5774,0;-1.25,4.5774,0;
Duplicates	CHEMBL105002_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105002_p0.sdf