CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111945_p7 (13057)

Formula C₃₂H₅₀N₃O₆

MW 572.76

InChIKey GULNVBULBGZNHI-ZNOHFCNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.564

PSA 110.56

MR 161.748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.29581

PM7_Total_Energy_ev -6931.62006

PM7_Electronic_Energy_ev -84559.2335

PM7_Dipole_Debye 7.33537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.801

PM7_LUMO_Energy_ev -3.231

PM7_COSMO_Area_square_ang 497.65

PM7_COSMO_Volue_cubic_ang 737.5

PM7_Electron_Affinity_ev 3.231

PM7_Ionization_Energy_ev 11.801

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -7.516

PM7_Electronigativity_ev 7.516

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 6.591628471411902

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)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=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](C[N@@H+]1C[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)/p+1/fC32H50N3O6/h33-35H/q+1

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)/p+1/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:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:6.441,8.9819,0;5.4547,8.8167,0;7.0817,8.214,0;5.1055,7.8741,0;6.7325,7.2714,0;5.7427,7.0967,0;3.8168,-.949,0;3.6816,5.851,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;.8638,6.864,0;2.6125,1.5125,0;2.4906,8.9228,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;1.4869,7.6533,0;2.4498,7.9235,0;-.0795,7.213,0;.9325,8.4856,0;-1.8111,7.4658,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;5.1348,5.4556,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;3.8497,4.8653,0;4.8006,-1.1287,0;4.4513,6.4895,0;1.5527,9.2702,0;-.039,8.2177,0;5.3778,3.2328,0;2.7439,6.1984,0;6.6147,9.4507,0;5.136,9.202,0;7.5744,8.2987,0;4.6124,7.7915,0;7.0528,6.8875,0;-.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;.6423,6.4158,0;1.2865,6.5969,0;2.2918,1.8961,0;2.9355,1.8942,0;2.9853,8.8503,0;2.6143,9.4072,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;1.7643,7.2372,0;2.9488,7.9555,0;-.203,6.7285,0;.6562,8.9023,0;-1.7389,7.9605,0;-1.8834,6.971,0;-2.3059,7.538,0;4.3129,-3.4265,0;3.3712,-3.7628,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.7321,-3.4601,0;2.3958,-2.5184,0;2.0931,-3.1574,0;5.6036,5.2819,0;4.6659,5.6293,0;4.5616,2.4687,0;3.6238,2.8161,0;5.2563,4.3442,0;3.9712,3.7538,0;2.6775,-1.6214,0;3.4648,4.546,0;5.4618,2.7399,0;3.9768,.9121,0;

Duplicates CHEMBL111945_p7;CHEMBL432066_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p7.sdf

Formula	C₃₂H₅₀N₃O₆
MW	572.76
InChIKey	GULNVBULBGZNHI-ZNOHFCNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.564
PSA	110.56
MR	161.748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.29581
PM7_Total_Energy_ev	-6931.62006
PM7_Electronic_Energy_ev	-84559.2335
PM7_Dipole_Debye	7.33537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.801
PM7_LUMO_Energy_ev	-3.231
PM7_COSMO_Area_square_ang	497.65
PM7_COSMO_Volue_cubic_ang	737.5
PM7_Electron_Affinity_ev	3.231
PM7_Ionization_Energy_ev	11.801
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-7.516
PM7_Electronigativity_ev	7.516
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	6.591628471411902
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)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=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](C[N@@H+]1C[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)/p+1/fC32H50N3O6/h33-35H/q+1
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)/p+1/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:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:6.441,8.9819,0;5.4547,8.8167,0;7.0817,8.214,0;5.1055,7.8741,0;6.7325,7.2714,0;5.7427,7.0967,0;3.8168,-.949,0;3.6816,5.851,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;.8638,6.864,0;2.6125,1.5125,0;2.4906,8.9228,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;1.4869,7.6533,0;2.4498,7.9235,0;-.0795,7.213,0;.9325,8.4856,0;-1.8111,7.4658,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;5.1348,5.4556,0;4.0927,2.6424,0;4.7874,4.5179,0;4.44,3.5802,0;3.5057,-2.6529,0;3.4848,1.0014,0;3.1694,-1.7112,0;3.8497,4.8653,0;4.8006,-1.1287,0;4.4513,6.4895,0;1.5527,9.2702,0;-.039,8.2177,0;5.3778,3.2328,0;2.7439,6.1984,0;6.6147,9.4507,0;5.136,9.202,0;7.5744,8.2987,0;4.6124,7.7915,0;7.0528,6.8875,0;-.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;.6423,6.4158,0;1.2865,6.5969,0;2.2918,1.8961,0;2.9355,1.8942,0;2.9853,8.8503,0;2.6143,9.4072,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;1.7643,7.2372,0;2.9488,7.9555,0;-.203,6.7285,0;.6562,8.9023,0;-1.7389,7.9605,0;-1.8834,6.971,0;-2.3059,7.538,0;4.3129,-3.4265,0;3.3712,-3.7628,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.7321,-3.4601,0;2.3958,-2.5184,0;2.0931,-3.1574,0;5.6036,5.2819,0;4.6659,5.6293,0;4.5616,2.4687,0;3.6238,2.8161,0;5.2563,4.3442,0;3.9712,3.7538,0;2.6775,-1.6214,0;3.4648,4.546,0;5.4618,2.7399,0;3.9768,.9121,0;
Duplicates	CHEMBL111945_p7;CHEMBL432066_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111945_p7.sdf