CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190314 (104395)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey QYYKGLLHBFTBFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 6.2389

PSA 60.69

MR 132.209

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.17186

PM7_Total_Energy_ev -4947.34117

PM7_Electronic_Energy_ev -46304.30503

PM7_Dipole_Debye 2.16809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 501.9

PM7_COSMO_Volue_cubic_ang 596.97

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.1185

PM7_Electronigativity_ev 4.1185

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 1.9780807288629738

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{R},7~{a}~{S})-7-(7-hydroxy-7-methyl-octyl)-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=C2CCC(C3(C2CCC3)C)CCCCCCC(C)(C)O)CC(CC1O)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2CC[C@H]([C@]3([C@H]2CCC3)C)CCCCCCC(O)(C)C)/C1

InChI 1/C28H46O3/c1-20-22(18-24(29)19-26(20)30)13-12-21-14-15-23(28(4)17-9-11-25(21)28)10-7-5-6-8-16-27(2,3)31/h12-13,23-26,29-31H,1,5-11,14-19H2,2-4H3

InChI_3D 1S/C28H46O3/c1-20-22(18-24(29)19-26(20)30)13-12-21-14-15-23(28(4)17-9-11-25(21)28)10-7-5-6-8-16-27(2,3)31/h12-13,23-26,29-31H,1,5-11,14-19H2,2-4H3/b21-12+,22-13-/t23-,24-,25+,26+,28+/m1/s1

AuxInfo 1/0/N:4,20,21,19,24,25,23,26,10,22,11,6,5,8,9,27,12,7,13,1,3,2,16,17,15,14,28,18,30,29,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s10;;s1s13;s3s11;s9;s7s13;s12s15s16;s18;;;s16;s22;s23;s24;s25;s26;s20s21s27;s14;s17;s28;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;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;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.868,1.5137,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;2.276,7.603,0;3.685,7.4825,0;-.2595,2.8521,0;-.9037,3.6169,0;-.139,4.2612,0;.6258,4.9054,0;1.3906,5.5497,0;2.1554,6.194,0;2.9202,6.8383,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.5645,6.0735,0;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;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;2.4905,1.7736,0;3.1268,1.5668,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;1.1901,1.8961,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;2.6584,7.9252,0;1.8936,7.2809,0;1.9538,7.9854,0;3.3629,7.8649,0;4.0072,7.1001,0;4.0674,7.8047,0;-.6419,2.53,0;.1229,3.1742,0;-1.2861,3.2948,0;-1.2259,3.9993,0;.1832,3.8788,0;-.4611,4.6436,0;.3037,5.2878,0;.948,4.523,0;1.0685,5.9321,0;1.7128,5.1673,0;1.8333,6.5764,0;2.4776,5.8116,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.0567,6.1612,0;

Duplicates ChEBI190314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190314.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	QYYKGLLHBFTBFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	6.2389
PSA	60.69
MR	132.209
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.17186
PM7_Total_Energy_ev	-4947.34117
PM7_Electronic_Energy_ev	-46304.30503
PM7_Dipole_Debye	2.16809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	501.9
PM7_COSMO_Volue_cubic_ang	596.97
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.1185
PM7_Electronigativity_ev	4.1185
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	1.9780807288629738
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{R},7~{a}~{S})-7-(7-hydroxy-7-methyl-octyl)-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=C2CCC(C3(C2CCC3)C)CCCCCCC(C)(C)O)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2CC[C@H]([C@]3([C@H]2CCC3)C)CCCCCCC(O)(C)C)/C1
InChI	1/C28H46O3/c1-20-22(18-24(29)19-26(20)30)13-12-21-14-15-23(28(4)17-9-11-25(21)28)10-7-5-6-8-16-27(2,3)31/h12-13,23-26,29-31H,1,5-11,14-19H2,2-4H3
InChI_3D	1S/C28H46O3/c1-20-22(18-24(29)19-26(20)30)13-12-21-14-15-23(28(4)17-9-11-25(21)28)10-7-5-6-8-16-27(2,3)31/h12-13,23-26,29-31H,1,5-11,14-19H2,2-4H3/b21-12+,22-13-/t23-,24-,25+,26+,28+/m1/s1
AuxInfo	1/0/N:4,20,21,19,24,25,23,26,10,22,11,6,5,8,9,27,12,7,13,1,3,2,16,17,15,14,28,18,30,29,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s10;;s1s13;s3s11;s9;s7s13;s12s15s16;s18;;;s16;s22;s23;s24;s25;s26;s20s21s27;s14;s17;s28;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;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;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.868,1.5137,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;2.276,7.603,0;3.685,7.4825,0;-.2595,2.8521,0;-.9037,3.6169,0;-.139,4.2612,0;.6258,4.9054,0;1.3906,5.5497,0;2.1554,6.194,0;2.9202,6.8383,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.5645,6.0735,0;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;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;2.4905,1.7736,0;3.1268,1.5668,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;1.1901,1.8961,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;2.6584,7.9252,0;1.8936,7.2809,0;1.9538,7.9854,0;3.3629,7.8649,0;4.0072,7.1001,0;4.0674,7.8047,0;-.6419,2.53,0;.1229,3.1742,0;-1.2861,3.2948,0;-1.2259,3.9993,0;.1832,3.8788,0;-.4611,4.6436,0;.3037,5.2878,0;.948,4.523,0;1.0685,5.9321,0;1.7128,5.1673,0;1.8333,6.5764,0;2.4776,5.8116,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;4.0567,6.1612,0;
Duplicates	ChEBI190314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190314.sdf