CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105301_p0 (5499)

Formula C₄₆H₅₁N₅O₆

MW 769.94

InChIKey UIUVVYHPBWPHDQ-WNLXLMLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 112

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 6.89

logP 7.3126

PSA 157.89

MR 218.905

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.85703

PM7_Total_Energy_ev -9041.56102

PM7_Electronic_Energy_ev -116269.66876

PM7_Dipole_Debye 3.66703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 719.13

PM7_COSMO_Volue_cubic_ang 975.05

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 2.4333551370626254

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(c4ccccc4)NC(=O)OCc5ccccc5

Canonical_SMILES O=C(N[C@@H](c1ccccc1)C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)OCc1ccccc1

InChI 1/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/f/h48-51H

InChI_3D 1S/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t38-,39-,40-,41+,42+/m0/s1

AuxInfo 1/1/N:35,36,1,3,2,4,5,6,7,10,11,8,9,12,13,14,15,16,17,20,21,18,19,22,23,24,25,37,39,38,40,44,26,28,27,29,30,45,42,41,43,46,32,31,33,34,51,47,49,48,50,56,53,52,54,55,57/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s12;d13;s14;d15;d16s17;d18s19;d20s21;d22s23;d24s25;;;;;;;s26;s27;s28;s29;s30s31;s32;s33;s35s36s42;s37;s43s45;s32s38;s33s42;s31s45;s34s41;s39s43;d31;d32;d33;d34;s46;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s56;/rC:;4.6444,10.1264,0;3.3802,2.6378,0;-7.0052,6.5015,0;-2.5,7.6548,0;-.8675,.4975,0;.8675,.4975,0;4.1469,9.2589,0;4.1469,10.9939,0;2.3802,2.6349,0;3.8827,3.5024,0;-6.0052,6.5044,0;-7.5077,5.6369,0;-3.3675,7.1573,0;-1.6325,7.1573,0;-.8675,1.5027,0;.8675,1.5027,0;3.1417,9.2589,0;3.1417,10.9939,0;1.8776,3.5054,0;3.3801,4.3729,0;-5.5026,5.6338,0;-7.0051,4.7663,0;-3.3675,6.1521,0;-1.6325,6.1521,0;0,2.0104,0;2.634,10.1264,0;2.375,4.3788,0;-6,4.7604,0;-2.5,5.6444,0;-1.5,3.8944,0;.134,9.2604,0;0,7.7604,0;-4,3.0283,0;-1.866,10.2604,0;-2.866,9.2604,0;0,3.7604,0;1.634,10.1264,0;1.5,5.8944,0;-5.5,3.8944,0;-2.5,3.8944,0;-.866,9.2604,0;0,6.7604,0;-1.866,9.2604,0;0,4.7604,0;0,5.7604,0;.634,10.1264,0;-.866,8.2604,0;-1,4.7604,0;-3.5,3.8944,0;1,6.7604,0;-1,3.0283,0;.634,8.3944,0;.866,8.2604,0;-3.5,2.1623,0;1,5.7604,0;-5,3.0283,0;0,-.5,0;5.1444,10.1264,0;3.6302,2.2048,0;-7.2552,6.9345,0;-2.5,8.1548,0;-1.3001,.2469,0;1.3001,.2469,0;4.3975,8.8263,0;4.3975,11.4266,0;2.1308,2.2015,0;4.3827,3.5016,0;-5.7558,6.9377,0;-8.0077,5.6376,0;-3.8002,7.4079,0;-1.1999,7.4079,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.893,8.8252,0;2.893,11.4277,0;1.3776,3.5039,0;3.6314,4.8052,0;-5.0026,5.6353,0;-7.2564,4.3341,0;-3.8012,5.9034,0;-1.1988,5.9034,0;-1.366,10.2604,0;-2.366,10.2604,0;-1.866,10.7604,0;-2.866,9.7604,0;-2.866,8.7604,0;-3.366,9.2604,0;-.5,3.7604,0;.5,3.7604,0;1.634,9.6264,0;1.634,10.6264,0;1.067,5.6444,0;1.933,6.1444,0;-5.067,4.1444,0;-5.933,3.6444,0;-2.5,3.3944,0;-.866,9.7604,0;-.5,6.7604,0;-1.866,8.7604,0;.5,4.7604,0;-.5,5.7604,0;.384,10.5594,0;-1.299,8.0104,0;-1.25,5.1934,0;-3.75,4.3274,0;1.25,7.1934,0;1.25,5.3274,0;

Duplicates CHEMBL105301_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p0.sdf

Formula	C₄₆H₅₁N₅O₆
MW	769.94
InChIKey	UIUVVYHPBWPHDQ-WNLXLMLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	112
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	6.89
logP	7.3126
PSA	157.89
MR	218.905
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.85703
PM7_Total_Energy_ev	-9041.56102
PM7_Electronic_Energy_ev	-116269.66876
PM7_Dipole_Debye	3.66703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	719.13
PM7_COSMO_Volue_cubic_ang	975.05
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	2.4333551370626254
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-4-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]amino]-2-oxo-1-phenyl-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)NCc3ccccc3)O)NC(=O)C(c4ccccc4)NC(=O)OCc5ccccc5
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
InChI	1/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/f/h48-51H
InChI_3D	1S/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t38-,39-,40-,41+,42+/m0/s1
AuxInfo	1/1/N:35,36,1,3,2,4,5,6,7,10,11,8,9,12,13,14,15,16,17,20,21,18,19,22,23,24,25,37,39,38,40,44,26,28,27,29,30,45,42,41,43,46,32,31,33,34,51,47,49,48,50,56,53,52,54,55,57/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s12;d13;s14;d15;d16s17;d18s19;d20s21;d22s23;d24s25;;;;;;;s26;s27;s28;s29;s30s31;s32;s33;s35s36s42;s37;s43s45;s32s38;s33s42;s31s45;s34s41;s39s43;d31;d32;d33;d34;s46;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s56;/rC:;4.6444,10.1264,0;3.3802,2.6378,0;-7.0052,6.5015,0;-2.5,7.6548,0;-.8675,.4975,0;.8675,.4975,0;4.1469,9.2589,0;4.1469,10.9939,0;2.3802,2.6349,0;3.8827,3.5024,0;-6.0052,6.5044,0;-7.5077,5.6369,0;-3.3675,7.1573,0;-1.6325,7.1573,0;-.8675,1.5027,0;.8675,1.5027,0;3.1417,9.2589,0;3.1417,10.9939,0;1.8776,3.5054,0;3.3801,4.3729,0;-5.5026,5.6338,0;-7.0051,4.7663,0;-3.3675,6.1521,0;-1.6325,6.1521,0;0,2.0104,0;2.634,10.1264,0;2.375,4.3788,0;-6,4.7604,0;-2.5,5.6444,0;-1.5,3.8944,0;.134,9.2604,0;0,7.7604,0;-4,3.0283,0;-1.866,10.2604,0;-2.866,9.2604,0;0,3.7604,0;1.634,10.1264,0;1.5,5.8944,0;-5.5,3.8944,0;-2.5,3.8944,0;-.866,9.2604,0;0,6.7604,0;-1.866,9.2604,0;0,4.7604,0;0,5.7604,0;.634,10.1264,0;-.866,8.2604,0;-1,4.7604,0;-3.5,3.8944,0;1,6.7604,0;-1,3.0283,0;.634,8.3944,0;.866,8.2604,0;-3.5,2.1623,0;1,5.7604,0;-5,3.0283,0;0,-.5,0;5.1444,10.1264,0;3.6302,2.2048,0;-7.2552,6.9345,0;-2.5,8.1548,0;-1.3001,.2469,0;1.3001,.2469,0;4.3975,8.8263,0;4.3975,11.4266,0;2.1308,2.2015,0;4.3827,3.5016,0;-5.7558,6.9377,0;-8.0077,5.6376,0;-3.8002,7.4079,0;-1.1999,7.4079,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.893,8.8252,0;2.893,11.4277,0;1.3776,3.5039,0;3.6314,4.8052,0;-5.0026,5.6353,0;-7.2564,4.3341,0;-3.8012,5.9034,0;-1.1988,5.9034,0;-1.366,10.2604,0;-2.366,10.2604,0;-1.866,10.7604,0;-2.866,9.7604,0;-2.866,8.7604,0;-3.366,9.2604,0;-.5,3.7604,0;.5,3.7604,0;1.634,9.6264,0;1.634,10.6264,0;1.067,5.6444,0;1.933,6.1444,0;-5.067,4.1444,0;-5.933,3.6444,0;-2.5,3.3944,0;-.866,9.7604,0;-.5,6.7604,0;-1.866,8.7604,0;.5,4.7604,0;-.5,5.7604,0;.384,10.5594,0;-1.299,8.0104,0;-1.25,5.1934,0;-3.75,4.3274,0;1.25,7.1934,0;1.25,5.3274,0;
Duplicates	CHEMBL105301_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p0.sdf