CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28537 (8270)

Formula C₂₀H₂₆O

MW 282.42

InChIKey QHNVWXUULMZJKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

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

logP 5.4929

PSA 17.07

MR 93.236

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.76454

PM7_Total_Energy_ev -3101.38091

PM7_Electronic_Energy_ev -22810.93834

PM7_Dipole_Debye 6.63014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 359.49

PM7_COSMO_Volue_cubic_ang 400.15

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 3.0507347161572054

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

SMILES C1=CCC(C(=C1C)C=CC(=CC=CC(=CC=O)C)C)(C)C

Canonical_SMILES O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)C)C

InChI 1/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3

InChI_3D 1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

AuxInfo 1/0/N:17,18,16,19,20,7,2,9,8,1,6,5,10,14,11,12,13,3,4,15,21/E:(4,5)/rA:47nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;w5;;w7;s7;;s10;s6w9;s8w10;s2;s4s14;s3;s12;s13;s15;s15;d11;s1;s2;s5;s6;s7;s8;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;.8675,3.2629,0;.0015,3.7629,0;.8675,6.2629,0;1.7335,6.7629,0;.8675,5.2629,0;2.5996,5.2629,0;3.4656,4.7629,0;.0015,4.7629,0;2.5996,6.2629,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;-.8645,5.2629,0;3.4656,6.7629,0;2.0807,1.9435,0;3.4578,.6979,0;4.3316,5.2629,0;-.4326,-.2506,0;.8675,-.9975,0;1.3005,3.5129,0;-.4315,3.5129,0;.4345,6.5129,0;1.7335,7.2629,0;1.3005,5.0129,0;2.1665,5.0129,0;3.4656,4.2629,0;2.2275,.0863,0;1.9051,-.4702,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;-1.1145,4.8299,0;-.6145,5.6959,0;-1.2976,5.5129,0;3.7156,6.3299,0;3.2156,7.1959,0;3.8986,7.0129,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;

Duplicates ChEBI28537

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28537.sdf

Formula	C₂₀H₂₆O
MW	282.42
InChIKey	QHNVWXUULMZJKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
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
logP	5.4929
PSA	17.07
MR	93.236
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.76454
PM7_Total_Energy_ev	-3101.38091
PM7_Electronic_Energy_ev	-22810.93834
PM7_Dipole_Debye	6.63014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	359.49
PM7_COSMO_Volue_cubic_ang	400.15
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	3.0507347161572054
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
SMILES	C1=CCC(C(=C1C)C=CC(=CC=CC(=CC=O)C)C)(C)C
Canonical_SMILES	O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)C)C
InChI	1/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3
InChI_3D	1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
AuxInfo	1/0/N:17,18,16,19,20,7,2,9,8,1,6,5,10,14,11,12,13,3,4,15,21/E:(4,5)/rA:47nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;w5;;w7;s7;;s10;s6w9;s8w10;s2;s4s14;s3;s12;s13;s15;s15;d11;s1;s2;s5;s6;s7;s8;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;.8675,3.2629,0;.0015,3.7629,0;.8675,6.2629,0;1.7335,6.7629,0;.8675,5.2629,0;2.5996,5.2629,0;3.4656,4.7629,0;.0015,4.7629,0;2.5996,6.2629,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;-.8645,5.2629,0;3.4656,6.7629,0;2.0807,1.9435,0;3.4578,.6979,0;4.3316,5.2629,0;-.4326,-.2506,0;.8675,-.9975,0;1.3005,3.5129,0;-.4315,3.5129,0;.4345,6.5129,0;1.7335,7.2629,0;1.3005,5.0129,0;2.1665,5.0129,0;3.4656,4.2629,0;2.2275,.0863,0;1.9051,-.4702,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;-1.1145,4.8299,0;-.6145,5.6959,0;-1.2976,5.5129,0;3.7156,6.3299,0;3.2156,7.1959,0;3.8986,7.0129,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;
Duplicates	ChEBI28537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28537.sdf