CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198088 (2541001)

Formula C₃₁H₄₈O₈

MW 548.72

InChIKey IAVWVNMUGVNEIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 5.6781

PSA 97.36

MR 149.606

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.41047

PM7_Total_Energy_ev -6820.00063

PM7_Electronic_Energy_ev -72913.06085

PM7_Dipole_Debye 3.93898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 571.92

PM7_COSMO_Volue_cubic_ang 713.14

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 10.028

PM7_Global_Hardness_ev 5.014

PM7_Global_Softness_ev 0.1994415636218588

PM7_Chemical_Potential_ev -4.14

PM7_Electronigativity_ev 4.14

PM7_Back_Donation_Energy_ev -1.2535

PM7_Electrophilicity_ev 1.7091743119266054

OPENEYE_Name [(3~{R},4~{R},5~{S},6~{S})-6-[(1~{S},4~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(1~{E})-1,5-dimethylhexa-1,4-dienyl]-4,4~{a}-dimethyl-decalin-1-yl]oxy-4,5-diacetoxy-tetrahydropyran-3-yl] acetate

SMILES C(=C(C1CCC2C(CCC(C2(C1)C)C)OC3C(C(C(CO3)OC(=O)C)OC(=O)C)OC(=O)C)C)CC=C(C)C

Canonical_SMILES CC(=O)O[C@@H]1[C@@H](OC[C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1CC[C@@H]([C@@]2([C@@H]1CC[C@@H](C2)/C(=C/CC=C(C)C)/C)C)C

InChI 1/C31H48O8/c1-18(2)10-9-11-19(3)24-13-14-25-26(15-12-20(4)31(25,8)16-24)39-30-29(38-23(7)34)28(37-22(6)33)27(17-35-30)36-21(5)32/h10-11,20,24-30H,9,12-17H2,1-8H3

InChI_3D 1S/C31H48O8/c1-18(2)10-9-11-19(3)24-13-14-25-26(15-12-20(4)31(25,8)16-24)39-30-29(38-23(7)34)28(37-22(6)33)27(17-35-30)36-21(5)32/h10-11,20,24-30H,9,12-17H2,1-8H3/b19-11+/t20-,24-,25+,26-,27+,28+,29-,30-,31+/m0/s1

AuxInfo 1/0/N:24,25,23,29,26,27,28,30,31,2,1,10,8,9,11,12,13,4,3,16,5,6,7,14,15,17,18,19,20,21,22,32,33,34,35,36,37,38,39/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;;;;;s8;;s10;;;s3s8s12;s9;s10;s11s15;s13;s18;s19;s20;s12s15s16;s3;s4;s4;s5;s6;s7;s16;s22;s1s2;d5;d6;d7;s13s21;s5s18;s6s19;s7s20;s17s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:-3.2459,5.8006,0;-3.9398,3.9248,0;-2.2602,5.969,0;-4.9255,3.7563,0;-2.4473,-1.3237,0;.2991,-1.706,0;2.4945,-.0965,0;-.8047,3.6753,0;.1842,3.4971,0;2.1286,5.7912,0;2.4676,4.8443,0;-.4912,5.3916,0;-.8675,1.5027,0;-1.1424,4.6226,0;.8321,4.2589,0;1.1404,5.9768,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.4944,5.2062,0;-1.9133,6.9069,0;-5.2725,2.8184,0;-5.5643,4.5257,0;-3.0916,-.5589,0;.9412,-2.4727,0;3.4795,.0762,0;-.3722,6.8569,0;-.1553,4.4459,0;-3.5929,4.8627,0;-2.7875,-2.264,0;-.6859,-1.8787,0;2.1516,-1.0358,0;0,2.0104,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8525,.6702,0;1.2132,2.441,0;-3.5653,6.1853,0;-3.6204,3.5401,0;-1.2976,3.5913,0;-.807,3.1753,0;.011,3.028,0;.6158,3.2446,0;2.6216,5.8744,0;2.1332,6.2912,0;2.7862,4.459,0;2.9021,5.0916,0;-.3159,5.8598,0;-.9225,5.6445,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.5769,4.3752,0;1.1551,4.6405,0;1.3148,6.4454,0;2.2497,3.8305,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.4444,6.7335,0;-2.3823,7.0804,0;-1.7398,7.3759,0;-4.8035,2.6449,0;-5.7414,2.9919,0;-5.4459,2.3495,0;-5.949,4.2063,0;-5.1796,4.8451,0;-5.8837,4.9104,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-.1208,7.2891,0;-.6237,6.4247,0;-.8044,7.1084,0;-.5354,4.7708,0;.2248,4.1211,0;-.4801,4.0658,0;-3.1239,4.6892,0;-4.0618,5.0361,0;

Duplicates CHEMBL5198088

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198088.sdf

Formula	C₃₁H₄₈O₈
MW	548.72
InChIKey	IAVWVNMUGVNEIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	5.6781
PSA	97.36
MR	149.606
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.41047
PM7_Total_Energy_ev	-6820.00063
PM7_Electronic_Energy_ev	-72913.06085
PM7_Dipole_Debye	3.93898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	571.92
PM7_COSMO_Volue_cubic_ang	713.14
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	10.028
PM7_Global_Hardness_ev	5.014
PM7_Global_Softness_ev	0.1994415636218588
PM7_Chemical_Potential_ev	-4.14
PM7_Electronigativity_ev	4.14
PM7_Back_Donation_Energy_ev	-1.2535
PM7_Electrophilicity_ev	1.7091743119266054
OPENEYE_Name	[(3~{R},4~{R},5~{S},6~{S})-6-[(1~{S},4~{S},4~{a}~{R},6~{S},8~{a}~{S})-6-[(1~{E})-1,5-dimethylhexa-1,4-dienyl]-4,4~{a}-dimethyl-decalin-1-yl]oxy-4,5-diacetoxy-tetrahydropyran-3-yl] acetate
SMILES	C(=C(C1CCC2C(CCC(C2(C1)C)C)OC3C(C(C(CO3)OC(=O)C)OC(=O)C)OC(=O)C)C)CC=C(C)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@@H](OC[C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1CC[C@@H]([C@@]2([C@@H]1CC[C@@H](C2)/C(=C/CC=C(C)C)/C)C)C
InChI	1/C31H48O8/c1-18(2)10-9-11-19(3)24-13-14-25-26(15-12-20(4)31(25,8)16-24)39-30-29(38-23(7)34)28(37-22(6)33)27(17-35-30)36-21(5)32/h10-11,20,24-30H,9,12-17H2,1-8H3
InChI_3D	1S/C31H48O8/c1-18(2)10-9-11-19(3)24-13-14-25-26(15-12-20(4)31(25,8)16-24)39-30-29(38-23(7)34)28(37-22(6)33)27(17-35-30)36-21(5)32/h10-11,20,24-30H,9,12-17H2,1-8H3/b19-11+/t20-,24-,25+,26-,27+,28+,29-,30-,31+/m0/s1
AuxInfo	1/0/N:24,25,23,29,26,27,28,30,31,2,1,10,8,9,11,12,13,4,3,16,5,6,7,14,15,17,18,19,20,21,22,32,33,34,35,36,37,38,39/E:(1,2)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;;;;;s8;;s10;;;s3s8s12;s9;s10;s11s15;s13;s18;s19;s20;s12s15s16;s3;s4;s4;s5;s6;s7;s16;s22;s1s2;d5;d6;d7;s13s21;s5s18;s6s19;s7s20;s17s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:-3.2459,5.8006,0;-3.9398,3.9248,0;-2.2602,5.969,0;-4.9255,3.7563,0;-2.4473,-1.3237,0;.2991,-1.706,0;2.4945,-.0965,0;-.8047,3.6753,0;.1842,3.4971,0;2.1286,5.7912,0;2.4676,4.8443,0;-.4912,5.3916,0;-.8675,1.5027,0;-1.1424,4.6226,0;.8321,4.2589,0;1.1404,5.9768,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.4944,5.2062,0;-1.9133,6.9069,0;-5.2725,2.8184,0;-5.5643,4.5257,0;-3.0916,-.5589,0;.9412,-2.4727,0;3.4795,.0762,0;-.3722,6.8569,0;-.1553,4.4459,0;-3.5929,4.8627,0;-2.7875,-2.264,0;-.6859,-1.8787,0;2.1516,-1.0358,0;0,2.0104,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8525,.6702,0;1.2132,2.441,0;-3.5653,6.1853,0;-3.6204,3.5401,0;-1.2976,3.5913,0;-.807,3.1753,0;.011,3.028,0;.6158,3.2446,0;2.6216,5.8744,0;2.1332,6.2912,0;2.7862,4.459,0;2.9021,5.0916,0;-.3159,5.8598,0;-.9225,5.6445,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.5769,4.3752,0;1.1551,4.6405,0;1.3148,6.4454,0;2.2497,3.8305,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.4444,6.7335,0;-2.3823,7.0804,0;-1.7398,7.3759,0;-4.8035,2.6449,0;-5.7414,2.9919,0;-5.4459,2.3495,0;-5.949,4.2063,0;-5.1796,4.8451,0;-5.8837,4.9104,0;-2.7092,-.2367,0;-3.474,-.881,0;-3.4137,-.1765,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-.1208,7.2891,0;-.6237,6.4247,0;-.8044,7.1084,0;-.5354,4.7708,0;.2248,4.1211,0;-.4801,4.0658,0;-3.1239,4.6892,0;-4.0618,5.0361,0;
Duplicates	CHEMBL5198088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198088.sdf