CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185599 (100213)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey SUUQQKHQTOSJCI-NUZOQTJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

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 0

XLogP3 0

XLogP 4.92

logP 6.0948

PSA 60.69

MR 132.209

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.0648

PM7_Total_Energy_ev -4947.30257

PM7_Electronic_Energy_ev -47276.30497

PM7_Dipole_Debye 2.62748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev 0.481

PM7_COSMO_Area_square_ang 493.04

PM7_COSMO_Volue_cubic_ang 596.78

PM7_Electron_Affinity_ev -0.481

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -3.9695

PM7_Electronigativity_ev 3.9695

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 1.7702426974497247

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

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

Canonical_SMILES C/C=C/1[C@H](O)C/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C[C@H]1O

InChI 1/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3/b20-11-,21-12?,22-6+

InChI_3D 1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3/b20-11-,21-12+,22-6-/t19-,23-,24+,25-,26-,28-/m1/s1

AuxInfo 1/0/N:19,21,22,23,20,6,24,10,25,9,4,5,12,11,26,13,7,8,27,1,2,3,17,14,15,16,28,18,29,30,31/E:(3,4)(17,18)(25,26)(29,30)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2s4;d3;s1;s1;s2;s9;;s11;s10;s2s11;s3s7;s3s8;s12;s13s14s17;s6;s18;;;;;s24;s24;s17s21s25;s22s23s26;s15;s16;s28;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;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7315,-5.0088,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.7309,-6.0088,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.5993,-4.5016,0;.8643,-4.5006,0;2.6938,1.3168,0;1.736,1.0058,0;2.5967,-6.5093,0;2.545,.4179,0;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;4.3223,-4.1953,0;.518,-5.4387,0;-.558,6.1632,0;2.1663,-1.7486,0;.4343,-1.7477,0;1.2978,-6.2585,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.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;1.3035,.2496,0;2.7719,-4.9708,0;.3721,-4.4125,0;3.1268,1.5668,0;2.8469,-6.0764,0;2.3464,-6.9421,0;3.0295,-6.7595,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.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;4.6442,-4.5778,0;.0252,-5.5234,0;-.9625,6.4572,0;

Duplicates ChEBI185599

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185599.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185599.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185599.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	SUUQQKHQTOSJCI-NUZOQTJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
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	0
XLogP3	0
XLogP	4.92
logP	6.0948
PSA	60.69
MR	132.209
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.0648
PM7_Total_Energy_ev	-4947.30257
PM7_Electronic_Energy_ev	-47276.30497
PM7_Dipole_Debye	2.62748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	0.481
PM7_COSMO_Area_square_ang	493.04
PM7_COSMO_Volue_cubic_ang	596.78
PM7_Electron_Affinity_ev	-0.481
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-3.9695
PM7_Electronigativity_ev	3.9695
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	1.7702426974497247
OPENEYE_Name	(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-ethylidene-cyclohexane-1,3-diol
SMILES	C1(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(C(=CC)C(C1)O)O
Canonical_SMILES	C/C=C/1[C@H](O)C/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C[C@H]1O
InChI	1/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3/b20-11-,21-12?,22-6+
InChI_3D	1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3/b20-11-,21-12+,22-6-/t19-,23-,24+,25-,26-,28-/m1/s1
AuxInfo	1/0/N:19,21,22,23,20,6,24,10,25,9,4,5,12,11,26,13,7,8,27,1,2,3,17,14,15,16,28,18,29,30,31/E:(3,4)(17,18)(25,26)(29,30)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2s4;d3;s1;s1;s2;s9;;s11;s10;s2s11;s3s7;s3s8;s12;s13s14s17;s6;s18;;;;;s24;s24;s17s21s25;s22s23s26;s15;s16;s28;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;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:1.7326,-2.9984,0;.868,-.4979,0;1.7315,-5.0088,0;1.7332,-1.9984,0;.8674,-1.4979,0;1.7309,-6.0088,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.5993,-4.5016,0;.8643,-4.5006,0;2.6938,1.3168,0;1.736,1.0058,0;2.5967,-6.5093,0;2.545,.4179,0;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;4.3223,-4.1953,0;.518,-5.4387,0;-.558,6.1632,0;2.1663,-1.7486,0;.4343,-1.7477,0;1.2978,-6.2585,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.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;1.3035,.2496,0;2.7719,-4.9708,0;.3721,-4.4125,0;3.1268,1.5668,0;2.8469,-6.0764,0;2.3464,-6.9421,0;3.0295,-6.7595,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.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;4.6442,-4.5778,0;.0252,-5.5234,0;-.9625,6.4572,0;
Duplicates	ChEBI185599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185599.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185599.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185599.sdf