CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191261 (105098)

Formula C₂₀H₂₈O

MW 284.44

InChIKey XHBHYZOZHVKBDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.7169

PSA 17.07

MR 93.71

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.66456

PM7_Total_Energy_ev -3128.79678

PM7_Electronic_Energy_ev -24238.52935

PM7_Dipole_Debye 5.71028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 355.2

PM7_COSMO_Volue_cubic_ang 412.35

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.5809945620565315

OPENEYE_Name (2~{E},4~{Z},6~{E},9~{Z})-9-(2,2-dimethyl-6-methylene-cyclohexylidene)-3,7-dimethyl-nona-2,4,6-trienal

SMILES C1(=C)C(=CCC(=CC=CC(=CC=O)C)C)C(CCC1)(C)C

Canonical_SMILES O=C/C=C(/C=CC=C(C/C=C/1C(=C)CCCC1(C)C)/C)C

InChI 1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,12-13,15H,3,7,10-11,14H2,1-2,4-5H3

InChI_3D 1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,12-13,15H,3,7,10-11,14H2,1-2,4-5H3/b9-6-,16-8+,17-13+,19-12+

AuxInfo 1/0/N:17,16,3,18,19,5,13,7,6,12,20,4,8,14,9,11,10,1,2,15,21/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;w2;;w5;s5;;s8;s6w8;w7;s1;s12;s13;s2s14;s10;s11;s15;s15;s4s11;d9;s3;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-.8675,-.4975,0;-1.735,0,0;-.8675,-1.4975,0;-3.2493,-.8772,0;-4.9784,-2.8797,0;-5.8437,-3.381,0;-4.1117,-3.3785,0;-6.7119,-1.8822,0;-7.5787,-1.3835,0;-6.7105,-2.8822,0;-3.2464,-2.8772,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-7.5758,-3.3835,0;-2.3796,-3.3759,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2478,-1.8772,0;-8.444,-1.8847,0;-.4345,-1.7475,0;-1.3005,-1.7475,0;-3.6826,-.6278,0;-4.9791,-2.3797,0;-5.843,-3.881,0;-4.1109,-3.8785,0;-6.2793,-1.6316,0;-7.5794,-.8835,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-7.8264,-2.9508,0;-7.3251,-3.8161,0;-8.0084,-3.6341,0;-2.629,-3.8093,0;-2.1302,-2.9426,0;-1.9462,-3.6253,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-2.7478,-1.8765,0;-3.7478,-1.8779,0;

Duplicates ChEBI191261

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191261.sdf

Formula	C₂₀H₂₈O
MW	284.44
InChIKey	XHBHYZOZHVKBDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.7169
PSA	17.07
MR	93.71
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.66456
PM7_Total_Energy_ev	-3128.79678
PM7_Electronic_Energy_ev	-24238.52935
PM7_Dipole_Debye	5.71028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	355.2
PM7_COSMO_Volue_cubic_ang	412.35
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.5809945620565315
OPENEYE_Name	(2~{E},4~{Z},6~{E},9~{Z})-9-(2,2-dimethyl-6-methylene-cyclohexylidene)-3,7-dimethyl-nona-2,4,6-trienal
SMILES	C1(=C)C(=CCC(=CC=CC(=CC=O)C)C)C(CCC1)(C)C
Canonical_SMILES	O=C/C=C(/C=CC=C(C/C=C/1C(=C)CCCC1(C)C)/C)C
InChI	1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,12-13,15H,3,7,10-11,14H2,1-2,4-5H3
InChI_3D	1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,12-13,15H,3,7,10-11,14H2,1-2,4-5H3/b9-6-,16-8+,17-13+,19-12+
AuxInfo	1/0/N:17,16,3,18,19,5,13,7,6,12,20,4,8,14,9,11,10,1,2,15,21/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;w2;;w5;s5;;s8;s6w8;w7;s1;s12;s13;s2s14;s10;s11;s15;s15;s4s11;d9;s3;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-.8675,-.4975,0;-1.735,0,0;-.8675,-1.4975,0;-3.2493,-.8772,0;-4.9784,-2.8797,0;-5.8437,-3.381,0;-4.1117,-3.3785,0;-6.7119,-1.8822,0;-7.5787,-1.3835,0;-6.7105,-2.8822,0;-3.2464,-2.8772,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-7.5758,-3.3835,0;-2.3796,-3.3759,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2478,-1.8772,0;-8.444,-1.8847,0;-.4345,-1.7475,0;-1.3005,-1.7475,0;-3.6826,-.6278,0;-4.9791,-2.3797,0;-5.843,-3.881,0;-4.1109,-3.8785,0;-6.2793,-1.6316,0;-7.5794,-.8835,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-7.8264,-2.9508,0;-7.3251,-3.8161,0;-8.0084,-3.6341,0;-2.629,-3.8093,0;-2.1302,-2.9426,0;-1.9462,-3.6253,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-2.7478,-1.8765,0;-3.7478,-1.8779,0;
Duplicates	ChEBI191261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191261.sdf