CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15035 (4881)

Formula C₂₀H₂₈O

MW 284.44

InChIKey NCYCYZXNIZJOKI-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 5.25

logP 5.7169

PSA 17.07

MR 93.71

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.11709

PM7_Total_Energy_ev -3129.02341

PM7_Electronic_Energy_ev -23524.86866

PM7_Dipole_Debye 6.67456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 362.67

PM7_COSMO_Volue_cubic_ang 407.8

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.0089898976646547

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=O)C)C

Canonical_SMILES O=C/C=C(/C=C/C=C(/C=C/C1=C(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/h6,8-9,11-13,15H,7,10,14H2,1-5H3

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/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

AuxInfo 1/0/N:17,18,16,19,20,5,13,7,6,12,4,3,8,14,9,10,11,2,1,15,21/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s8;s4w7;s6w8;s2;s12;s13;s1s14;s2;s10;s11;s15;s15;d9;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;s20;/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;-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;-.5454,1.8953,0;-.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;

Duplicates ChEBI15035;ChEBI16066;ChEBI17898;ChEBI45487;ChEBI78273

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15035.sdf

Formula	C₂₀H₂₈O
MW	284.44
InChIKey	NCYCYZXNIZJOKI-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	5.25
logP	5.7169
PSA	17.07
MR	93.71
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.11709
PM7_Total_Energy_ev	-3129.02341
PM7_Electronic_Energy_ev	-23524.86866
PM7_Dipole_Debye	6.67456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	362.67
PM7_COSMO_Volue_cubic_ang	407.8
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.0089898976646547
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=O)C)C
Canonical_SMILES	O=C/C=C(/C=C/C=C(/C=C/C1=C(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/h6,8-9,11-13,15H,7,10,14H2,1-5H3
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/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
AuxInfo	1/0/N:17,18,16,19,20,5,13,7,6,12,4,3,8,14,9,10,11,2,1,15,21/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s8;s4w7;s6w8;s2;s12;s13;s1s14;s2;s10;s11;s15;s15;d9;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;s20;/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;-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;-.5454,1.8953,0;-.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;
Duplicates	ChEBI15035;ChEBI16066;ChEBI17898;ChEBI45487;ChEBI78273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15035.sdf