CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104512_p0 (4692)

Formula C₄₃H₅₂ClN₅O₆

MW 770.37

InChIKey NGDKIABSGYOZAO-ANNAQYQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 25

Unbranched_Chain 2

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 6.96

logP 7.2493

PSA 157.89

MR 213.849

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.28535

PM7_Total_Energy_ev -8954.40574

PM7_Electronic_Energy_ev -111743.18573

PM7_Dipole_Debye 4.73148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 732.91

PM7_COSMO_Volue_cubic_ang 966.41

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.3953175307700687

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-[(4-chlorophenyl)methylamino]-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)NCc3ccc(cc3)Cl)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES Clc1ccc(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/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/f/h46-49H

InChI_3D 1S/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t35-,36-,37-,38+,39+/m0/s1

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,33,35,34,36,40,41,20,21,22,23,24,42,37,39,38,43,25,27,26,28,55,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s30s37;s31s32s39;s33;s38s42;s25s34;s26s37;s27s42;s28s39;s35s38;d25;d26;d27;d28;s43;s28s36;s24;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;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s53;/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;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;4.2321,2.1444,0;2.9887,7.8906,0;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;-.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 CHEMBL104512_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p0.sdf

Formula	C₄₃H₅₂ClN₅O₆
MW	770.37
InChIKey	NGDKIABSGYOZAO-ANNAQYQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	25
Unbranched_Chain	2
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	6.96
logP	7.2493
PSA	157.89
MR	213.849
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.28535
PM7_Total_Energy_ev	-8954.40574
PM7_Electronic_Energy_ev	-111743.18573
PM7_Dipole_Debye	4.73148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	732.91
PM7_COSMO_Volue_cubic_ang	966.41
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.3953175307700687
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-[(4-chlorophenyl)methylamino]-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)NCc3ccc(cc3)Cl)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	Clc1ccc(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/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/f/h46-49H
InChI_3D	1S/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t35-,36-,37-,38+,39+/m0/s1
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,33,35,34,36,40,41,20,21,22,23,24,42,37,39,38,43,25,27,26,28,55,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s30s37;s31s32s39;s33;s38s42;s25s34;s26s37;s27s42;s28s39;s35s38;d25;d26;d27;d28;s43;s28s36;s24;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;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s53;/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;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;4.2321,2.1444,0;2.9887,7.8906,0;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;-.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	CHEMBL104512_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p0.sdf