CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185795 (100386)

Formula C₂₉H₄₈O₅

MW 476.7

InChIKey QGNCOSRZVDSGPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 5.4718

PSA 83.83

MR 137.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.0752

PM7_Total_Energy_ev -5688.56861

PM7_Electronic_Energy_ev -59287.41348

PM7_Dipole_Debye 5.04725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 507.61

PM7_COSMO_Volue_cubic_ang 644.06

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 2.778311444898815

OPENEYE_Name 2-[(1~{R},2~{R},5~{R})-2-[(4~{S},4~{a}~{S},6~{S},8~{a}~{S})-4,6-dihydroxy-8~{a}-methyl-1-oxo-4,4~{a},5,6,7,8-hexahydronaphthalen-2-yl]-5-[(1~{R})-1,5-dimethylhexyl]-1-methyl-cyclopentyl]ethyl acetate

SMILES C1=C(C(=O)C2(CCC(CC2C1O)O)C)C3CCC(C3(C)CCOC(=O)C)C(C)CCCC(C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@H]([C@]1(C)CCOC(=O)C)C1=C[C@H](O)[C@@H]2[C@](C1=O)(C)CC[C@@H](C2)O)C)C

InChI 1/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3

InChI_3D 1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1

AuxInfo 1/0/N:21,22,20,17,19,18,24,26,25,6,5,7,8,23,27,9,1,29,28,4,14,2,13,11,12,10,3,16,15,31,33,32,30,34/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s7;;s1;s2s5;s9s10;s6;s7s9;s3s8s12;s11s13;s4;s15;s16;;;;s16;;s24;s24;s23;s13s20s25;s21s22s26;d3;d4;s10;s14;s4s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;/rC:0,1.0057,0;;.8679,-.4978,0;-2.206,-4.6652,0;-1.9237,.0367,0;-2.9199,-.068,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;.8679,1.5135,0;-1.5143,-.8772,0;1.7358,1.0057,0;-3.1268,-1.0509,0;3.4735,1.0079,0;1.7371,0,0;-2.2577,-1.546,0;-2.7907,-5.4764,0;.8716,.5009,0;-.9552,-2.7148,0;-4.2341,-3.5681,0;-7.8955,-1.9575,0;-8.4082,-.6395,0;-2.8425,-2.3572,0;-5.6621,-1.8475,0;-4.7468,-2.2501,0;-6.5775,-1.4448,0;-2.0313,-2.942,0;-3.8314,-2.6528,0;-7.4928,-1.0421,0;.8676,-1.4978,0;-1.2111,-4.7661,0;.2236,2.2783,0;4.0722,2.6523,0;-2.6161,-3.7532,0;-.4337,1.2544,0;-2.0281,.5257,0;-1.4484,.192,0;-3.4172,-.0164,0;-2.9202,.432,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;1.19,1.8959,0;-1.2202,-1.2815,0;2.1697,.7573,0;-3.6028,-.8979,0;3.966,.9214,0;-2.3852,-5.7688,0;-3.1963,-5.184,0;-3.0831,-5.882,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.6213,-2.3427,0;-1.2892,-3.087,0;-.5831,-3.0488,0;-3.7764,-3.7694,0;-4.6918,-3.3668,0;-4.4354,-4.0258,0;-7.4378,-2.1588,0;-8.3532,-1.7562,0;-8.0968,-2.4152,0;-8.6095,-1.0972,0;-8.2069,-.1818,0;-8.8659,-.4382,0;-3.1349,-2.7628,0;-3.2481,-2.0648,0;-5.8635,-2.3051,0;-5.4608,-1.3898,0;-4.5455,-1.7924,0;-4.9481,-2.7078,0;-6.7788,-1.9025,0;-6.3762,-.9871,0;-1.6257,-3.2344,0;-1.7389,-2.5364,0;-3.3738,-2.8541,0;-7.2915,-.5845,0;.3937,2.7485,0;4.5646,2.7391,0;

Duplicates ChEBI185795

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185795.sdf

Formula	C₂₉H₄₈O₅
MW	476.7
InChIKey	QGNCOSRZVDSGPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	5.4718
PSA	83.83
MR	137.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.0752
PM7_Total_Energy_ev	-5688.56861
PM7_Electronic_Energy_ev	-59287.41348
PM7_Dipole_Debye	5.04725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	507.61
PM7_COSMO_Volue_cubic_ang	644.06
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	2.778311444898815
OPENEYE_Name	2-[(1~{R},2~{R},5~{R})-2-[(4~{S},4~{a}~{S},6~{S},8~{a}~{S})-4,6-dihydroxy-8~{a}-methyl-1-oxo-4,4~{a},5,6,7,8-hexahydronaphthalen-2-yl]-5-[(1~{R})-1,5-dimethylhexyl]-1-methyl-cyclopentyl]ethyl acetate
SMILES	C1=C(C(=O)C2(CCC(CC2C1O)O)C)C3CCC(C3(C)CCOC(=O)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@H]([C@]1(C)CCOC(=O)C)C1=C[C@H](O)[C@@H]2[C@](C1=O)(C)CC[C@@H](C2)O)C)C
InChI	1/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3
InChI_3D	1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
AuxInfo	1/0/N:21,22,20,17,19,18,24,26,25,6,5,7,8,23,27,9,1,29,28,4,14,2,13,11,12,10,3,16,15,31,33,32,30,34/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s7;;s1;s2s5;s9s10;s6;s7s9;s3s8s12;s11s13;s4;s15;s16;;;;s16;;s24;s24;s23;s13s20s25;s21s22s26;d3;d4;s10;s14;s4s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;/rC:0,1.0057,0;;.8679,-.4978,0;-2.206,-4.6652,0;-1.9237,.0367,0;-2.9199,-.068,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;.8679,1.5135,0;-1.5143,-.8772,0;1.7358,1.0057,0;-3.1268,-1.0509,0;3.4735,1.0079,0;1.7371,0,0;-2.2577,-1.546,0;-2.7907,-5.4764,0;.8716,.5009,0;-.9552,-2.7148,0;-4.2341,-3.5681,0;-7.8955,-1.9575,0;-8.4082,-.6395,0;-2.8425,-2.3572,0;-5.6621,-1.8475,0;-4.7468,-2.2501,0;-6.5775,-1.4448,0;-2.0313,-2.942,0;-3.8314,-2.6528,0;-7.4928,-1.0421,0;.8676,-1.4978,0;-1.2111,-4.7661,0;.2236,2.2783,0;4.0722,2.6523,0;-2.6161,-3.7532,0;-.4337,1.2544,0;-2.0281,.5257,0;-1.4484,.192,0;-3.4172,-.0164,0;-2.9202,.432,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;1.19,1.8959,0;-1.2202,-1.2815,0;2.1697,.7573,0;-3.6028,-.8979,0;3.966,.9214,0;-2.3852,-5.7688,0;-3.1963,-5.184,0;-3.0831,-5.882,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.6213,-2.3427,0;-1.2892,-3.087,0;-.5831,-3.0488,0;-3.7764,-3.7694,0;-4.6918,-3.3668,0;-4.4354,-4.0258,0;-7.4378,-2.1588,0;-8.3532,-1.7562,0;-8.0968,-2.4152,0;-8.6095,-1.0972,0;-8.2069,-.1818,0;-8.8659,-.4382,0;-3.1349,-2.7628,0;-3.2481,-2.0648,0;-5.8635,-2.3051,0;-5.4608,-1.3898,0;-4.5455,-1.7924,0;-4.9481,-2.7078,0;-6.7788,-1.9025,0;-6.3762,-.9871,0;-1.6257,-3.2344,0;-1.7389,-2.5364,0;-3.3738,-2.8541,0;-7.2915,-.5845,0;.3937,2.7485,0;4.5646,2.7391,0;
Duplicates	ChEBI185795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185795.sdf