CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104783_p0 (4978)

Formula C₄₄H₅₅N₅O₇

MW 765.95

InChIKey PTUDGEXQSRHGJV-ANNAQYQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 114

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.2

logP 6.6045

PSA 167.12

MR 215.331

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.23329

PM7_Total_Energy_ev -9145.74719

PM7_Electronic_Energy_ev -115403.04144

PM7_Dipole_Debye 4.15541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 741.33

PM7_COSMO_Volue_cubic_ang 977.96

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.200103686635945

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccc(cc3)OC)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES COc1ccc(cc1)CN[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/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/f/h46-49H

InChI_3D 1S/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,34,36,35,37,41,42,20,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55,56/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;s16d17;d14s15;s18d19;;;;;;;;;;s20;s21;s22;s23;s25;s26;s27;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s36s39;d25;d26;d27;d28;s44;s24s33;s28s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;/rC:;-5.366,-.634,0;7.7052,.1392,0;-.8675,.4975,0;.8675,.4975,0;-4.4985,-.1365,0;-6.2335,-.1365,0;6.8406,-.3634,0;7.7081,1.1392,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4985,.8687,0;-6.2335,.8687,0;5.97,.1392,0;6.8375,1.6418,0;.3787,7.3854,0;1.2462,5.8829,0;1.2492,7.888,0;2.1167,6.3855,0;0,2.0104,0;-5.366,1.3764,0;.3816,6.3854,0;5.9641,1.1444,0;2.1226,7.3906,0;-4.5,3.8764,0;-3,4.0104,0;1.5,3.1444,0;3.366,1.6444,0;-5.5,5.8764,0;-4.5,6.8764,0;3.5,4.1444,0;4.5,3.1444,0;2.9887,8.8906,0;0,3.0104,0;-5.366,2.3764,0;-1.134,5.5104,0;5.0981,1.6444,0;-4.5,4.8764,0;-2,4.0104,0;2.5,3.1444,0;-4.5,5.8764,0;3.5,3.1444,0;0,4.0104,0;-1,4.0104,0;-5.366,3.3764,0;-3.5,4.8764,0;1,4.0104,0;2.5,2.1444,0;-2,5.0104,0;-3.634,3.3764,0;-3.5,3.1444,0;1,2.2783,0;3.366,.6444,0;-1,3.0104,0;2.9887,7.8906,0;4.2321,2.1444,0;0,-.5,0;-5.366,-1.134,0;8.1382,-.1108,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0659,-.3871,0;-6.6662,-.3871,0;6.8413,-.8634,0;8.1414,1.3886,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0648,1.1174,0;-6.6673,1.1174,0;5.5378,-.112,0;6.839,2.1418,0;-.0547,7.6348,0;1.2454,5.3829,0;1.2477,8.388,0;2.549,6.1342,0;-5.5,5.3764,0;-5.5,6.3764,0;-6,5.8764,0;-5,6.8764,0;-4,6.8764,0;-4.5,7.3764,0;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;2.4887,8.8906,0;3.4887,8.8906,0;2.9887,9.3906,0;-.5,3.0104,0;.5,3.0104,0;-4.866,2.3764,0;-5.866,2.3764,0;-.884,5.0774,0;-1.384,5.9434,0;4.8481,1.2114,0;5.3481,2.0774,0;-5,4.8764,0;-2,3.5104,0;2.5,3.6444,0;-4,5.8764,0;3.5,2.6444,0;0,4.5104,0;-1,4.5104,0;-5.799,3.6264,0;-3.25,5.3094,0;1.25,4.4434,0;2.067,1.8944,0;-2.433,5.2604,0;-1.433,2.7604,0;

Duplicates CHEMBL104783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p0.sdf

Formula	C₄₄H₅₅N₅O₇
MW	765.95
InChIKey	PTUDGEXQSRHGJV-ANNAQYQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	114
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.2
logP	6.6045
PSA	167.12
MR	215.331
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.23329
PM7_Total_Energy_ev	-9145.74719
PM7_Electronic_Energy_ev	-115403.04144
PM7_Dipole_Debye	4.15541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	741.33
PM7_COSMO_Volue_cubic_ang	977.96
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.200103686635945
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccc(cc3)OC)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	COc1ccc(cc1)CN[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/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/f/h46-49H
InChI_3D	1S/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,34,36,35,37,41,42,20,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55,56/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;s16d17;d14s15;s18d19;;;;;;;;;;s20;s21;s22;s23;s25;s26;s27;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s36s39;d25;d26;d27;d28;s44;s24s33;s28s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;/rC:;-5.366,-.634,0;7.7052,.1392,0;-.8675,.4975,0;.8675,.4975,0;-4.4985,-.1365,0;-6.2335,-.1365,0;6.8406,-.3634,0;7.7081,1.1392,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4985,.8687,0;-6.2335,.8687,0;5.97,.1392,0;6.8375,1.6418,0;.3787,7.3854,0;1.2462,5.8829,0;1.2492,7.888,0;2.1167,6.3855,0;0,2.0104,0;-5.366,1.3764,0;.3816,6.3854,0;5.9641,1.1444,0;2.1226,7.3906,0;-4.5,3.8764,0;-3,4.0104,0;1.5,3.1444,0;3.366,1.6444,0;-5.5,5.8764,0;-4.5,6.8764,0;3.5,4.1444,0;4.5,3.1444,0;2.9887,8.8906,0;0,3.0104,0;-5.366,2.3764,0;-1.134,5.5104,0;5.0981,1.6444,0;-4.5,4.8764,0;-2,4.0104,0;2.5,3.1444,0;-4.5,5.8764,0;3.5,3.1444,0;0,4.0104,0;-1,4.0104,0;-5.366,3.3764,0;-3.5,4.8764,0;1,4.0104,0;2.5,2.1444,0;-2,5.0104,0;-3.634,3.3764,0;-3.5,3.1444,0;1,2.2783,0;3.366,.6444,0;-1,3.0104,0;2.9887,7.8906,0;4.2321,2.1444,0;0,-.5,0;-5.366,-1.134,0;8.1382,-.1108,0;-1.3001,.2469,0;1.3001,.2469,0;-4.0659,-.3871,0;-6.6662,-.3871,0;6.8413,-.8634,0;8.1414,1.3886,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0648,1.1174,0;-6.6673,1.1174,0;5.5378,-.112,0;6.839,2.1418,0;-.0547,7.6348,0;1.2454,5.3829,0;1.2477,8.388,0;2.549,6.1342,0;-5.5,5.3764,0;-5.5,6.3764,0;-6,5.8764,0;-5,6.8764,0;-4,6.8764,0;-4.5,7.3764,0;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;2.4887,8.8906,0;3.4887,8.8906,0;2.9887,9.3906,0;-.5,3.0104,0;.5,3.0104,0;-4.866,2.3764,0;-5.866,2.3764,0;-.884,5.0774,0;-1.384,5.9434,0;4.8481,1.2114,0;5.3481,2.0774,0;-5,4.8764,0;-2,3.5104,0;2.5,3.6444,0;-4,5.8764,0;3.5,2.6444,0;0,4.5104,0;-1,4.5104,0;-5.799,3.6264,0;-3.25,5.3094,0;1.25,4.4434,0;2.067,1.8944,0;-2.433,5.2604,0;-1.433,2.7604,0;
Duplicates	CHEMBL104783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p0.sdf