CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193418_s0 (2535914)

Formula C₃₂H₄₆N₃O₈P

MW 631.7

InChIKey OPVSQJNPLWLKDU-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.7

logP 6.0567

PSA 153.31

MR 172.258

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.00863

PM7_Total_Energy_ev -7651.46977

PM7_Electronic_Energy_ev -89008.51734

PM7_Dipole_Debye 2.04543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 567.69

PM7_COSMO_Volue_cubic_ang 783.2

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.895600031075202

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[(2~{S},4~{R})-2-[[(1~{S})-1-diphenoxyphosphoryl-2-methyl-propyl]carbamoyl]-4-hydroxy-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

SMILES c1ccc(cc1)OP(=O)(C(C(C)C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)O)Oc3ccccc3

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C

InChI 1/C32H46N3O8P/c1-21(2)28(44(40,42-23-15-11-9-12-16-23)43-24-17-13-10-14-18-24)34-27(37)25-19-22(36)20-35(25)29(38)26(31(3,4)5)33-30(39)41-32(6,7)8/h9-18,21-22,25-26,28,36H,19-20H2,1-8H3,(H,33,39)(H,34,37)/f/h33-34H

InChI_3D 1S/C32H46N3O8P/c1-21(2)28(44(40,42-23-15-11-9-12-16-23)43-24-17-13-10-14-18-24)34-27(37)25-19-22(36)20-35(25)29(38)26(31(3,4)5)33-30(39)41-32(6,7)8/h9-18,21-22,25-26,28,36H,19-20H2,1-8H3,(H,33,39)(H,34,37)/t22-,25+,26-,28+/m1/s1

AuxInfo 1/1/N:20,21,22,23,24,25,26,27,1,2,3,4,5,6,7,8,9,10,16,17,29,19,11,12,18,28,13,30,14,15,31,32,35,34,33,40,36,37,38,39,43,41,42,44/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(23,24)(42,43)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13s16;s16s17;;;;;;;;;s14;s20s21;s29;s22s23s24s28;s25s26s27;s14s17s18;s13s30;s15s28;d13;d14;d15;;s19;s11;s12;s15s32;s30d39s41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s34;s35;s40;/rC:-3.9545,-4.087,0;-6.7911,1.3679,0;-3.0395,-3.6835,0;-4.7649,-3.5011,0;-6.3876,.4529,0;-6.2052,2.1783,0;-2.9338,-2.6838,0;-4.6592,-2.5014,0;-5.388,.3472,0;-5.2056,2.0726,0;-3.7432,-2.0877,0;-4.7919,1.1565,0;-1.2203,.5456,0;.4993,2.5426,0;1.3619,4.776,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.9192,-1.3626,0;-1.4268,-2.6826,0;3.0951,4.0466,0;1.7285,4.4105,0;2.7311,2.68,0;1.8579,7.3748,0;2.226,6.0093,0;.4924,7.0067,0;1.3645,3.0439,0;-1.833,-1.7688,0;-2.2392,-.855,0;2.2298,3.5452,0;1.3592,6.508,0;.5008,1.5426,0;-1.3254,-.4488,0;.8632,3.9092,0;-2.029,1.1339,0;-.3675,3.0413,0;2.3619,4.7775,0;-1.7316,.4649,0;2.7127,-.3666,0;-3.5592,-.3474,0;-3.0516,.9725,0;.8606,5.6412,0;-2.6454,.0588,0;-4.0071,-4.5842,0;-7.2884,1.4204,0;-2.6356,-3.9782,0;-5.2215,-3.7048,0;-6.6823,.049,0;-6.409,2.6349,0;-2.4763,-2.4821,0;-5.0644,-2.2085,0;-5.1862,-.1103,0;-4.9126,2.4778,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.7161,-1.8195,0;-1.1223,-.9057,0;-.4623,-1.1595,0;-.9699,-2.4795,0;-1.8837,-2.8857,0;-1.2237,-3.1395,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;2.1611,4.6612,0;1.2958,4.1598,0;1.4778,4.8431,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;1.4245,7.6241,0;2.2913,7.1255,0;2.1073,7.8082,0;2.4754,6.4427,0;1.9767,5.5759,0;2.6594,5.76,0;.2431,6.5733,0;.7418,7.4401,0;.0591,7.256,0;1.6152,2.6113,0;-2.2899,-1.9719,0;-2.6961,-1.0581,0;-.9211,-.743,0;.3632,3.9084,0;2.8664,-.8424,0;

Duplicates CHEMBL5193418_s0;CHEMBL5195588_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193418_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193418_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193418_s0.sdf

Formula	C₃₂H₄₆N₃O₈P
MW	631.7
InChIKey	OPVSQJNPLWLKDU-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.7
logP	6.0567
PSA	153.31
MR	172.258
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.00863
PM7_Total_Energy_ev	-7651.46977
PM7_Electronic_Energy_ev	-89008.51734
PM7_Dipole_Debye	2.04543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	567.69
PM7_COSMO_Volue_cubic_ang	783.2
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.895600031075202
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[(2~{S},4~{R})-2-[[(1~{S})-1-diphenoxyphosphoryl-2-methyl-propyl]carbamoyl]-4-hydroxy-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate
SMILES	c1ccc(cc1)OP(=O)(C(C(C)C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)O)Oc3ccccc3
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C
InChI	1/C32H46N3O8P/c1-21(2)28(44(40,42-23-15-11-9-12-16-23)43-24-17-13-10-14-18-24)34-27(37)25-19-22(36)20-35(25)29(38)26(31(3,4)5)33-30(39)41-32(6,7)8/h9-18,21-22,25-26,28,36H,19-20H2,1-8H3,(H,33,39)(H,34,37)/f/h33-34H
InChI_3D	1S/C32H46N3O8P/c1-21(2)28(44(40,42-23-15-11-9-12-16-23)43-24-17-13-10-14-18-24)34-27(37)25-19-22(36)20-35(25)29(38)26(31(3,4)5)33-30(39)41-32(6,7)8/h9-18,21-22,25-26,28,36H,19-20H2,1-8H3,(H,33,39)(H,34,37)/t22-,25+,26-,28+/m1/s1
AuxInfo	1/1/N:20,21,22,23,24,25,26,27,1,2,3,4,5,6,7,8,9,10,16,17,29,19,11,12,18,28,13,30,14,15,31,32,35,34,33,40,36,37,38,39,43,41,42,44/E:(1,2)(3,4,5)(6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(23,24)(42,43)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13s16;s16s17;;;;;;;;;s14;s20s21;s29;s22s23s24s28;s25s26s27;s14s17s18;s13s30;s15s28;d13;d14;d15;;s19;s11;s12;s15s32;s30d39s41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s34;s35;s40;/rC:-3.9545,-4.087,0;-6.7911,1.3679,0;-3.0395,-3.6835,0;-4.7649,-3.5011,0;-6.3876,.4529,0;-6.2052,2.1783,0;-2.9338,-2.6838,0;-4.6592,-2.5014,0;-5.388,.3472,0;-5.2056,2.0726,0;-3.7432,-2.0877,0;-4.7919,1.1565,0;-1.2203,.5456,0;.4993,2.5426,0;1.3619,4.776,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.9192,-1.3626,0;-1.4268,-2.6826,0;3.0951,4.0466,0;1.7285,4.4105,0;2.7311,2.68,0;1.8579,7.3748,0;2.226,6.0093,0;.4924,7.0067,0;1.3645,3.0439,0;-1.833,-1.7688,0;-2.2392,-.855,0;2.2298,3.5452,0;1.3592,6.508,0;.5008,1.5426,0;-1.3254,-.4488,0;.8632,3.9092,0;-2.029,1.1339,0;-.3675,3.0413,0;2.3619,4.7775,0;-1.7316,.4649,0;2.7127,-.3666,0;-3.5592,-.3474,0;-3.0516,.9725,0;.8606,5.6412,0;-2.6454,.0588,0;-4.0071,-4.5842,0;-7.2884,1.4204,0;-2.6356,-3.9782,0;-5.2215,-3.7048,0;-6.6823,.049,0;-6.409,2.6349,0;-2.4763,-2.4821,0;-5.0644,-2.2085,0;-5.1862,-.1103,0;-4.9126,2.4778,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.7161,-1.8195,0;-1.1223,-.9057,0;-.4623,-1.1595,0;-.9699,-2.4795,0;-1.8837,-2.8857,0;-1.2237,-3.1395,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;2.1611,4.6612,0;1.2958,4.1598,0;1.4778,4.8431,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;1.4245,7.6241,0;2.2913,7.1255,0;2.1073,7.8082,0;2.4754,6.4427,0;1.9767,5.5759,0;2.6594,5.76,0;.2431,6.5733,0;.7418,7.4401,0;.0591,7.256,0;1.6152,2.6113,0;-2.2899,-1.9719,0;-2.6961,-1.0581,0;-.9211,-.743,0;.3632,3.9084,0;2.8664,-.8424,0;
Duplicates	CHEMBL5193418_s0;CHEMBL5195588_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193418_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193418_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193418_s0.sdf