CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111945_p0 (13056)

Formula C₃₂H₄₉N₃O₆

MW 571.76

InChIKey GULNVBULBGZNHI-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.3498

PSA 109.36

MR 160.785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.84672

PM7_Total_Energy_ev -6923.72741

PM7_Electronic_Energy_ev -84271.95842

PM7_Dipole_Debye 5.90562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev 0.424

PM7_COSMO_Area_square_ang 494.07

PM7_COSMO_Volue_cubic_ang 743.88

PM7_Electron_Affinity_ev -0.424

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 9.434

PM7_Global_Hardness_ev 4.717

PM7_Global_Softness_ev 0.21199915200339198

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -1.17925

PM7_Electrophilicity_ev 1.953556179775281

OPENEYE_Name [(3~{R},3~{a}~{S},5~{R},6~{a}~{S})-5-methyl-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-3-yl] ~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4COC5C4CC(O5)C

Canonical_SMILES O=C(O[C@H]1CO[C@@H]2[C@H]1C[C@H](O2)C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1

InChI 1/C32H49N3O6/c1-20-14-24-28(19-39-30(24)40-20)41-31(38)33-25(15-21-10-6-5-7-11-21)27(36)18-35-17-23-13-9-8-12-22(23)16-26(35)29(37)34-32(2,3)4/h5-7,10-11,20,22-28,30,36H,8-9,12-19H2,1-4H3,(H,33,38)(H,34,37)/f/h33-34H

InChI_3D 1S/C32H49N3O6/c1-20-14-24-28(19-39-30(24)40-20)41-31(38)33-25(15-21-10-6-5-7-11-21)27(36)18-35-17-23-13-9-8-12-22(23)16-26(35)29(37)34-32(2,3)4/h5-7,10-11,20,22-28,30,36H,8-9,12-19H2,1-4H3,(H,33,38)(H,34,37)/t20-,22+,23-,24+,25+,26+,27-,28+,30+/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,2,3,9,10,4,5,11,12,14,28,13,15,29,16,22,6,18,19,20,30,17,31,21,7,23,8,32,35,34,33,40,36,37,38,39,41/E:(2,3,4)(6,7)(10,11)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;;;s7s13;s11s13;s12s15s18;s14;s16s20;s14;s20;s22;;;;s6;;s28;s29s30;s25s26s27;s15s17s29;s7s32;s8s30;d7;d8;s16s23;s22s23;s31;s8s21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;s40;/rC:5.7482,6.621,0;6.7483,6.6186,0;5.2411,5.7591,0;7.2462,5.7454,0;5.739,4.8859,0;6.7441,4.8746,0;5.2055,.2877,0;8.2377,1.985,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;11.398,3.79,0;2.6125,1.5125,0;9.6324,1.849,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;10.7216,3.0459,0;9.7423,2.843,0;12.3148,3.3765,0;11.217,2.1771,0;14.0248,3.0043,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;7.611,3.3544,0;5.005,1.8683,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;5.8443,-.4817,0;7.2377,1.9904,0;5.5523,1.2256,0;8.7331,1.1164,0;10.5439,1.4374,0;12.2048,2.377,0;5.3783,3.2324,0;8.7423,2.8484,0;5.5005,7.0553,0;6.9999,7.0506,0;4.7411,5.7625,0;7.7462,5.7442,0;5.4855,4.455,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;11.65,4.2218,0;10.9948,4.0858,0;2.2918,1.8961,0;2.9355,1.8942,0;9.1439,1.9556,0;9.4754,1.3743,0;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;10.5159,2.5902,0;9.6927,3.3406,0;12.4716,3.8513,0;11.4638,1.7422,0;13.9184,2.5157,0;14.1311,3.4928,0;14.5133,2.8979,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;7.8587,2.9201,0;8.0454,3.6021,0;5.2527,1.434,0;4.7573,2.3026,0;6.4947,3.2934,0;6.1214,1.9293,0;6.3371,-.3974,0;6.9854,1.5587,0;4.8783,3.235,0;

Duplicates CHEMBL111945_p0;CHEMBL432066_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p0.sdf

Formula	C₃₂H₄₉N₃O₆
MW	571.76
InChIKey	GULNVBULBGZNHI-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.3498
PSA	109.36
MR	160.785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.84672
PM7_Total_Energy_ev	-6923.72741
PM7_Electronic_Energy_ev	-84271.95842
PM7_Dipole_Debye	5.90562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	0.424
PM7_COSMO_Area_square_ang	494.07
PM7_COSMO_Volue_cubic_ang	743.88
PM7_Electron_Affinity_ev	-0.424
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	9.434
PM7_Global_Hardness_ev	4.717
PM7_Global_Softness_ev	0.21199915200339198
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-1.17925
PM7_Electrophilicity_ev	1.953556179775281
OPENEYE_Name	[(3~{R},3~{a}~{S},5~{R},6~{a}~{S})-5-methyl-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-3-yl] ~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4COC5C4CC(O5)C
Canonical_SMILES	O=C(O[C@H]1CO[C@@H]2[C@H]1C[C@H](O2)C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1
InChI	1/C32H49N3O6/c1-20-14-24-28(19-39-30(24)40-20)41-31(38)33-25(15-21-10-6-5-7-11-21)27(36)18-35-17-23-13-9-8-12-22(23)16-26(35)29(37)34-32(2,3)4/h5-7,10-11,20,22-28,30,36H,8-9,12-19H2,1-4H3,(H,33,38)(H,34,37)/f/h33-34H
InChI_3D	1S/C32H49N3O6/c1-20-14-24-28(19-39-30(24)40-20)41-31(38)33-25(15-21-10-6-5-7-11-21)27(36)18-35-17-23-13-9-8-12-22(23)16-26(35)29(37)34-32(2,3)4/h5-7,10-11,20,22-28,30,36H,8-9,12-19H2,1-4H3,(H,33,38)(H,34,37)/t20-,22+,23-,24+,25+,26+,27-,28+,30+/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,2,3,9,10,4,5,11,12,14,28,13,15,29,16,22,6,18,19,20,30,17,31,21,7,23,8,32,35,34,33,40,36,37,38,39,41/E:(2,3,4)(6,7)(10,11)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;;;;s7s13;s11s13;s12s15s18;s14;s16s20;s14;s20;s22;;;;s6;;s28;s29s30;s25s26s27;s15s17s29;s7s32;s8s30;d7;d8;s16s23;s22s23;s31;s8s21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;s40;/rC:5.7482,6.621,0;6.7483,6.6186,0;5.2411,5.7591,0;7.2462,5.7454,0;5.739,4.8859,0;6.7441,4.8746,0;5.2055,.2877,0;8.2377,1.985,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;11.398,3.79,0;2.6125,1.5125,0;9.6324,1.849,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;10.7216,3.0459,0;9.7423,2.843,0;12.3148,3.3765,0;11.217,2.1771,0;14.0248,3.0043,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;7.611,3.3544,0;5.005,1.8683,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;5.8443,-.4817,0;7.2377,1.9904,0;5.5523,1.2256,0;8.7331,1.1164,0;10.5439,1.4374,0;12.2048,2.377,0;5.3783,3.2324,0;8.7423,2.8484,0;5.5005,7.0553,0;6.9999,7.0506,0;4.7411,5.7625,0;7.7462,5.7442,0;5.4855,4.455,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;11.65,4.2218,0;10.9948,4.0858,0;2.2918,1.8961,0;2.9355,1.8942,0;9.1439,1.9556,0;9.4754,1.3743,0;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;10.5159,2.5902,0;9.6927,3.3406,0;12.4716,3.8513,0;11.4638,1.7422,0;13.9184,2.5157,0;14.1311,3.4928,0;14.5133,2.8979,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;7.8587,2.9201,0;8.0454,3.6021,0;5.2527,1.434,0;4.7573,2.3026,0;6.4947,3.2934,0;6.1214,1.9293,0;6.3371,-.3974,0;6.9854,1.5587,0;4.8783,3.235,0;
Duplicates	CHEMBL111945_p0;CHEMBL432066_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p0.sdf