CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186983 (101445)

Formula C₂₉H₄₈O₂

MW 428.7

InChIKey QFGMSRFTMOGGMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.39

logP 7.37

PSA 40.46

MR 135.817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.50191

PM7_Total_Energy_ev -4801.63947

PM7_Electronic_Energy_ev -46854.97319

PM7_Dipole_Debye 1.2574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 499.53

PM7_COSMO_Volue_cubic_ang 606.72

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -4.158

PM7_Electronigativity_ev 4.158

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.0273175422138836

OPENEYE_Name (1~{R},3~{S},5~{E})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-ethyl-1-methyl-heptyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(CC)CC)C)CC(CC1O)O

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

InChI 1/C29H48O2/c1-6-22(7-2)11-8-10-20(3)26-15-16-27-23(12-9-17-29(26,27)5)13-14-24-18-25(30)19-28(31)21(24)4/h13-14,20,22,25-28,30-31H,4,6-12,15-19H2,1-3,5H3

InChI_3D 1S/C29H48O2/c1-6-22(7-2)11-8-10-20(3)26-15-16-27-23(12-9-17-29(26,27)5)13-14-24-18-25(30)19-28(31)21(24)4/h13-14,20,22,25-28,30-31H,4,6-12,15-19H2,1-3,5H3/b23-13+,24-14+/t20-,25-,26-,27+,28+,29-/m1/s1

AuxInfo 1/0/N:20,21,22,4,19,23,24,25,9,26,27,8,6,5,11,10,12,7,13,28,1,29,3,2,17,16,15,14,18,31,30/E:(1,2)(6,7)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;s20;s21;;s25;s25;s16s22s26;s23s24s27;s14;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.1827,7.3832,0;-.4578,8.3971,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.386,6.9264,0;1.9794,7.84,0;2.6395,7.5865,0;-.001,8.6004,0;-.9146,8.1937,0;-.6611,8.8538,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.0658,7.4333,0;1.4724,6.5198,0;-.5079,7.2801,0;.4057,7.6868,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.1013,6.3666,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;

Duplicates ChEBI186983

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186983.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186983.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186983.sdf

Formula	C₂₉H₄₈O₂
MW	428.7
InChIKey	QFGMSRFTMOGGMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.39
logP	7.37
PSA	40.46
MR	135.817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.50191
PM7_Total_Energy_ev	-4801.63947
PM7_Electronic_Energy_ev	-46854.97319
PM7_Dipole_Debye	1.2574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	499.53
PM7_COSMO_Volue_cubic_ang	606.72
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-4.158
PM7_Electronigativity_ev	4.158
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.0273175422138836
OPENEYE_Name	(1~{R},3~{S},5~{E})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-ethyl-1-methyl-heptyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(CC)CC)C)CC(CC1O)O
Canonical_SMILES	CCC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1/C[C@@H](O)C[C@@H](C1=C)O)C)CC
InChI	1/C29H48O2/c1-6-22(7-2)11-8-10-20(3)26-15-16-27-23(12-9-17-29(26,27)5)13-14-24-18-25(30)19-28(31)21(24)4/h13-14,20,22,25-28,30-31H,4,6-12,15-19H2,1-3,5H3
InChI_3D	1S/C29H48O2/c1-6-22(7-2)11-8-10-20(3)26-15-16-27-23(12-9-17-29(26,27)5)13-14-24-18-25(30)19-28(31)21(24)4/h13-14,20,22,25-28,30-31H,4,6-12,15-19H2,1-3,5H3/b23-13+,24-14+/t20-,25-,26-,27+,28+,29-/m1/s1
AuxInfo	1/0/N:20,21,22,4,19,23,24,25,9,26,27,8,6,5,11,10,12,7,13,28,1,29,3,2,17,16,15,14,18,31,30/E:(1,2)(6,7)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;s20;s21;;s25;s25;s16s22s26;s23s24s27;s14;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.1827,7.3832,0;-.4578,8.3971,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.386,6.9264,0;1.9794,7.84,0;2.6395,7.5865,0;-.001,8.6004,0;-.9146,8.1937,0;-.6611,8.8538,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.0658,7.4333,0;1.4724,6.5198,0;-.5079,7.2801,0;.4057,7.6868,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.1013,6.3666,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;
Duplicates	ChEBI186983
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186983.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186983.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186983.sdf