CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4712 (1892)

Formula C₂₈H₄₄O₂

MW 412.65

InChIKey HKXBNHCUPKIYDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

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 5.93

logP 6.6118

PSA 40.46

MR 130.536

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.92443

PM7_Total_Energy_ev -4624.15393

PM7_Electronic_Energy_ev -44704.63223

PM7_Dipole_Debye 1.74052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 469.45

PM7_COSMO_Volue_cubic_ang 583.28

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.124

PM7_Electronigativity_ev 4.124

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 1.9840615958936072

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-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=CC(C)C(C)C)C)C)CC(CC1O)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1

InChI 1/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3

InChI_3D 1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:24,25,23,22,4,21,11,10,8,7,6,5,13,12,14,9,15,28,27,26,1,3,2,19,18,17,16,20,30,29/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;;s7s18s22;s8s23;s24s25s27;s16;s19;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;/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;2.8957,3.3222,0;3.7047,2.7344,0;.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;1.5755,3.8291,0;4.2116,4.0546,0;5.9385,2.6341,0;5.4316,1.3139,0;1.9822,2.9156,0;4.6183,3.141,0;5.0249,2.2274,0;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;2.948,3.8195,0;3.6524,2.2371,0;.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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.7548,3.8513,0;4.6684,4.2579,0;4.0083,4.5114,0;5.7352,3.0909,0;6.1418,2.1773,0;6.3953,2.8374,0;5.8884,1.5172,0;4.9748,1.1105,0;5.6349,.8571,0;1.5254,2.7122,0;5.0751,3.3443,0;4.5681,2.0241,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;

Duplicates ChEBI4712;ChEBI183980

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4712.sdf

Formula	C₂₈H₄₄O₂
MW	412.65
InChIKey	HKXBNHCUPKIYDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
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	5.93
logP	6.6118
PSA	40.46
MR	130.536
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.92443
PM7_Total_Energy_ev	-4624.15393
PM7_Electronic_Energy_ev	-44704.63223
PM7_Dipole_Debye	1.74052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	469.45
PM7_COSMO_Volue_cubic_ang	583.28
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.124
PM7_Electronigativity_ev	4.124
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	1.9840615958936072
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-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=CC(C)C(C)C)C)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1
InChI	1/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3
InChI_3D	1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:24,25,23,22,4,21,11,10,8,7,6,5,13,12,14,9,15,28,27,26,1,3,2,19,18,17,16,20,30,29/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s2;s3;s10;;s12;s11;;s1s15;s3s12;s13;s9s15;s14s17s18;s20;;;;;s7s18s22;s8s23;s24s25s27;s16;s19;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;/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;2.8957,3.3222,0;3.7047,2.7344,0;.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;1.5755,3.8291,0;4.2116,4.0546,0;5.9385,2.6341,0;5.4316,1.3139,0;1.9822,2.9156,0;4.6183,3.141,0;5.0249,2.2274,0;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;2.948,3.8195,0;3.6524,2.2371,0;.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;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.7548,3.8513,0;4.6684,4.2579,0;4.0083,4.5114,0;5.7352,3.0909,0;6.1418,2.1773,0;6.3953,2.8374,0;5.8884,1.5172,0;4.9748,1.1105,0;5.6349,.8571,0;1.5254,2.7122,0;5.0751,3.3443,0;4.5681,2.0241,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;
Duplicates	ChEBI4712;ChEBI183980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4712.sdf