CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191486_s0 (105283)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey NCIHLRCJOBKKAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.6877

PSA 37.3

MR 94.8718

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.27755

PM7_Total_Energy_ev -3424.16824

PM7_Electronic_Energy_ev -25821.82006

PM7_Dipole_Debye 5.93064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 369.68

PM7_COSMO_Volue_cubic_ang 418.89

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.0188180356908543

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-9-[(5~{S})-5-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenal

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

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

InChI 1/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3

InChI_3D 1S/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+/t19-/m0/s1

AuxInfo 1/0/N:17,18,16,19,20,5,7,6,4,12,3,13,8,9,10,11,2,1,14,15,21,22/E:(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s8;s4w7;s6w8;s2;s12;s13;s1s14;s2;s10;s11;s15;s15;d9;s14;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-7.7921,-3.5088,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-8.6588,-3.0101,0;.26,2.8513,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;-7.7914,-4.0088,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-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;.0899,3.3214,0;

Duplicates ChEBI191486_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191486_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191486_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191486_s0.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	NCIHLRCJOBKKAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.6877
PSA	37.3
MR	94.8718
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.27755
PM7_Total_Energy_ev	-3424.16824
PM7_Electronic_Energy_ev	-25821.82006
PM7_Dipole_Debye	5.93064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	369.68
PM7_COSMO_Volue_cubic_ang	418.89
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.0188180356908543
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-[(5~{S})-5-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenal
SMILES	C1(=C(CCC(C1(C)C)O)C)C=CC(=CC=CC(=CC=O)C)C
Canonical_SMILES	O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CC[C@@H](C1(C)C)O)C)C
InChI	1/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3
InChI_3D	1S/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+/t19-/m0/s1
AuxInfo	1/0/N:17,18,16,19,20,5,7,6,4,12,3,13,8,9,10,11,2,1,14,15,21,22/E:(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s8;s4w7;s6w8;s2;s12;s13;s1s14;s2;s10;s11;s15;s15;d9;s14;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-7.7921,-3.5088,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-8.6588,-3.0101,0;.26,2.8513,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;-7.7914,-4.0088,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-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;.0899,3.3214,0;
Duplicates	ChEBI191486_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191486_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191486_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191486_s0.sdf