CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104950_s0 (5141)

Formula C₃₄H₄₀N₂O₆

MW 572.7

InChIKey GRLHRVKEPJNPBL-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.35

logP 6.0315

PSA 105.17

MR 165.683

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.66149

PM7_Total_Energy_ev -6861.6055

PM7_Electronic_Energy_ev -74226.16881

PM7_Dipole_Debye 2.96556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 561.05

PM7_COSMO_Volue_cubic_ang 706.21

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.2855753142857145

OPENEYE_Name benzyl (3~{S})-2-[(2~{R},3~{R})-2-(~{tert}-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate

SMILES c1ccc(cc1)COC(=O)C2Cc3ccccc3CN2C(=O)C(C(c4c(cc(cc4C)O)C)C)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@@H](c1c(C)cc(cc1C)O)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1

InChI 1/C34H40N2O6/c1-21-16-27(37)17-22(2)29(21)23(3)30(35-33(40)42-34(4,5)6)31(38)36-19-26-15-11-10-14-25(26)18-28(36)32(39)41-20-24-12-8-7-9-13-24/h7-17,23,28,30,37H,18-20H2,1-6H3,(H,35,40)/f/h35H

InChI_3D 1S/C34H40N2O6/c1-21-16-27(37)17-22(2)29(21)23(3)30(35-33(40)42-34(4,5)6)31(38)36-19-26-15-11-10-14-25(26)18-28(36)32(39)41-20-24-12-8-7-9-13-24/h7-17,23,28,30,37H,18-20H2,1-6H3,(H,35,40)/t23-,28+,30-/m1/s1

AuxInfo 1/1/N:25,26,27,28,29,30,1,4,5,2,3,8,9,6,7,10,11,22,23,31,15,16,32,14,12,13,18,24,17,33,20,19,21,34,36,35,40,38,37,39,41,42/E:(1,2)(4,5,6)(8,9)(12,13)(16,17)(21,22)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d7s12;d8s9;d10;s11;s15d16;s10d11;;;;s12;s13;s19s22;s15;s16;;;;;s14;s17s27;s20s32;s28s29s30;s20s23s24;s21s33;d19;d20;d21;s18;s19s31;s21s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s36;s40;/rC:3.7139,-4.3695,0;;0,1.0089,0;3.0729,-3.602,0;4.7001,-4.2038,0;.8707,-.4993,0;.8707,1.5185,0;3.4215,-2.6592,0;5.0488,-3.261,0;9.9776,-.0333,0;9.1021,-1.5312,0;1.7371,0,0;1.7414,1.0089,0;4.4113,-2.4839,0;9.1098,.4739,0;8.2343,-1.024,0;8.2425,-.024,0;9.9782,-1.0385,0;4.4662,.1613,0;5.005,1.8683,0;5.8776,3.0957,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.1137,1.4739,0;6.7129,-1.8887,0;6.2271,-.0043,0;5.3914,5.6964,0;5.0181,4.3324,0;6.7555,5.3231,0;4.7581,-1.546,0;6.7317,.8591,0;5.8683,1.3637,0;5.8868,4.8277,0;3.4848,1.0014,0;6.3729,2.227,0;4.8131,1.0992,0;5.0103,2.8683,0;4.8776,3.1011,0;10.8416,-1.5431,0;5.105,-.6081,0;6.3822,3.9591,0;3.5405,-4.8385,0;-.4326,-.2506,0;-.4338,1.2576,0;2.5801,-3.687,0;5.019,-4.5889,0;.8712,-.9993,0;.8707,2.0185,0;3.101,-2.2755,0;5.5419,-3.1782,0;10.4112,.2156,0;9.098,-2.0312,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;8.6137,1.4759,0;9.6137,1.472,0;9.1156,1.9739,0;6.4658,-1.454,0;6.9599,-2.3234,0;6.2782,-2.1357,0;5.7954,.248,0;6.6587,-.2566,0;5.9748,-.4359,0;5.8258,5.9441,0;4.9571,5.4487,0;5.1438,6.1308,0;4.7704,4.7667,0;5.2658,3.898,0;4.5838,4.0847,0;6.5078,5.7575,0;7.0032,4.8888,0;7.1898,5.5708,0;4.2892,-1.3726,0;5.2271,-1.7194,0;6.984,1.2908,0;5.616,.932,0;6.8729,2.2244,0;11.2759,-1.2954,0;

Duplicates CHEMBL104950_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104950_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104950_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104950_s0.sdf

Formula	C₃₄H₄₀N₂O₆
MW	572.7
InChIKey	GRLHRVKEPJNPBL-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.35
logP	6.0315
PSA	105.17
MR	165.683
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.66149
PM7_Total_Energy_ev	-6861.6055
PM7_Electronic_Energy_ev	-74226.16881
PM7_Dipole_Debye	2.96556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	561.05
PM7_COSMO_Volue_cubic_ang	706.21
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.2855753142857145
OPENEYE_Name	benzyl (3~{S})-2-[(2~{R},3~{R})-2-(~{tert}-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)butanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2Cc3ccccc3CN2C(=O)C(C(c4c(cc(cc4C)O)C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@@H](c1c(C)cc(cc1C)O)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1
InChI	1/C34H40N2O6/c1-21-16-27(37)17-22(2)29(21)23(3)30(35-33(40)42-34(4,5)6)31(38)36-19-26-15-11-10-14-25(26)18-28(36)32(39)41-20-24-12-8-7-9-13-24/h7-17,23,28,30,37H,18-20H2,1-6H3,(H,35,40)/f/h35H
InChI_3D	1S/C34H40N2O6/c1-21-16-27(37)17-22(2)29(21)23(3)30(35-33(40)42-34(4,5)6)31(38)36-19-26-15-11-10-14-25(26)18-28(36)32(39)41-20-24-12-8-7-9-13-24/h7-17,23,28,30,37H,18-20H2,1-6H3,(H,35,40)/t23-,28+,30-/m1/s1
AuxInfo	1/1/N:25,26,27,28,29,30,1,4,5,2,3,8,9,6,7,10,11,22,23,31,15,16,32,14,12,13,18,24,17,33,20,19,21,34,36,35,40,38,37,39,41,42/E:(1,2)(4,5,6)(8,9)(12,13)(16,17)(21,22)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d7s12;d8s9;d10;s11;s15d16;s10d11;;;;s12;s13;s19s22;s15;s16;;;;;s14;s17s27;s20s32;s28s29s30;s20s23s24;s21s33;d19;d20;d21;s18;s19s31;s21s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s36;s40;/rC:3.7139,-4.3695,0;;0,1.0089,0;3.0729,-3.602,0;4.7001,-4.2038,0;.8707,-.4993,0;.8707,1.5185,0;3.4215,-2.6592,0;5.0488,-3.261,0;9.9776,-.0333,0;9.1021,-1.5312,0;1.7371,0,0;1.7414,1.0089,0;4.4113,-2.4839,0;9.1098,.4739,0;8.2343,-1.024,0;8.2425,-.024,0;9.9782,-1.0385,0;4.4662,.1613,0;5.005,1.8683,0;5.8776,3.0957,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.1137,1.4739,0;6.7129,-1.8887,0;6.2271,-.0043,0;5.3914,5.6964,0;5.0181,4.3324,0;6.7555,5.3231,0;4.7581,-1.546,0;6.7317,.8591,0;5.8683,1.3637,0;5.8868,4.8277,0;3.4848,1.0014,0;6.3729,2.227,0;4.8131,1.0992,0;5.0103,2.8683,0;4.8776,3.1011,0;10.8416,-1.5431,0;5.105,-.6081,0;6.3822,3.9591,0;3.5405,-4.8385,0;-.4326,-.2506,0;-.4338,1.2576,0;2.5801,-3.687,0;5.019,-4.5889,0;.8712,-.9993,0;.8707,2.0185,0;3.101,-2.2755,0;5.5419,-3.1782,0;10.4112,.2156,0;9.098,-2.0312,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;8.6137,1.4759,0;9.6137,1.472,0;9.1156,1.9739,0;6.4658,-1.454,0;6.9599,-2.3234,0;6.2782,-2.1357,0;5.7954,.248,0;6.6587,-.2566,0;5.9748,-.4359,0;5.8258,5.9441,0;4.9571,5.4487,0;5.1438,6.1308,0;4.7704,4.7667,0;5.2658,3.898,0;4.5838,4.0847,0;6.5078,5.7575,0;7.0032,4.8888,0;7.1898,5.5708,0;4.2892,-1.3726,0;5.2271,-1.7194,0;6.984,1.2908,0;5.616,.932,0;6.8729,2.2244,0;11.2759,-1.2954,0;
Duplicates	CHEMBL104950_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104950_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104950_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104950_s0.sdf