CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187164 (101605)

Formula C₂₀H₂₆O

MW 282.42

InChIKey PHPBVFJVLKEZBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 4.57

logP 5.4709

PSA 17.07

MR 91.596

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.95606

PM7_Total_Energy_ev -3101.85757

PM7_Electronic_Energy_ev -24075.33017

PM7_Dipole_Debye 6.01618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 337.7

PM7_COSMO_Volue_cubic_ang 393.19

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 3.0743869071343166

OPENEYE_Name (2~{E})-2-[(4~{E})-4-[(~{E})-1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]cyclopent-2-en-1-ylidene]acetaldehyde

SMILES C1=CC(=C(C=CC2=C(CCCC2(C)C)C)C)CC1=CC=O

Canonical_SMILES O=C/C=C1/C=C/C(=C(/C=C/C2=C(C)CCCC2(C)C)C)/C1

InChI 1/C20H26O/c1-15(18-9-8-17(14-18)11-13-21)7-10-19-16(2)6-5-12-20(19,3)4/h7-11,13H,5-6,12,14H2,1-4H3

InChI_3D 1S/C20H26O/c1-15(18-9-8-17(14-18)11-13-21)7-10-19-16(2)6-5-12-20(19,3)4/h7-11,13H,5-6,12,14H2,1-4H3/b10-7+,17-11-,18-15-

AuxInfo 1/0/N:18,17,19,20,14,12,9,1,2,7,8,15,10,13,11,4,5,6,3,16,21/E:(3,4)/rA:47nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;w5;w7;s8;w6s9;s4;s5s6;s12;s14;s3s15;s4;s11;s16;s16;d10;s1;s2;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-5.4164,-.2988,0;-4.4388,-.5094,0;-1.735,0,0;-.8675,-.4975,0;-5.9172,-1.166,0;-4.3309,-1.5038,0;-2.6003,-.5013,0;-6.9118,-1.2693,0;-2.5988,-1.5013,0;-7.3197,-2.1823,0;-3.4641,-2.0025,0;;-5.2487,-1.9119,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.7329,-2.9921,0;-5.6191,.1583,0;-4.0673,-.1747,0;-3.0337,-.2519,0;-7.2052,-.8644,0;-2.1655,-1.7506,0;-7.817,-2.234,0;.4925,.0863,0;.1701,-.4702,0;-4.9992,-2.3452,0;-5.6537,-2.2051,0;.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;-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 ChEBI187164

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187164.sdf

Formula	C₂₀H₂₆O
MW	282.42
InChIKey	PHPBVFJVLKEZBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	4.57
logP	5.4709
PSA	17.07
MR	91.596
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.95606
PM7_Total_Energy_ev	-3101.85757
PM7_Electronic_Energy_ev	-24075.33017
PM7_Dipole_Debye	6.01618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	337.7
PM7_COSMO_Volue_cubic_ang	393.19
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	3.0743869071343166
OPENEYE_Name	(2~{E})-2-[(4~{E})-4-[(~{E})-1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]cyclopent-2-en-1-ylidene]acetaldehyde
SMILES	C1=CC(=C(C=CC2=C(CCCC2(C)C)C)C)CC1=CC=O
Canonical_SMILES	O=C/C=C1/C=C/C(=C(/C=C/C2=C(C)CCCC2(C)C)C)/C1
InChI	1/C20H26O/c1-15(18-9-8-17(14-18)11-13-21)7-10-19-16(2)6-5-12-20(19,3)4/h7-11,13H,5-6,12,14H2,1-4H3
InChI_3D	1S/C20H26O/c1-15(18-9-8-17(14-18)11-13-21)7-10-19-16(2)6-5-12-20(19,3)4/h7-11,13H,5-6,12,14H2,1-4H3/b10-7+,17-11-,18-15-
AuxInfo	1/0/N:18,17,19,20,14,12,9,1,2,7,8,15,10,13,11,4,5,6,3,16,21/E:(3,4)/rA:47nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;w5;w7;s8;w6s9;s4;s5s6;s12;s14;s3s15;s4;s11;s16;s16;d10;s1;s2;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-5.4164,-.2988,0;-4.4388,-.5094,0;-1.735,0,0;-.8675,-.4975,0;-5.9172,-1.166,0;-4.3309,-1.5038,0;-2.6003,-.5013,0;-6.9118,-1.2693,0;-2.5988,-1.5013,0;-7.3197,-2.1823,0;-3.4641,-2.0025,0;;-5.2487,-1.9119,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.7329,-2.9921,0;-5.6191,.1583,0;-4.0673,-.1747,0;-3.0337,-.2519,0;-7.2052,-.8644,0;-2.1655,-1.7506,0;-7.817,-2.234,0;.4925,.0863,0;.1701,-.4702,0;-4.9992,-2.3452,0;-5.6537,-2.2051,0;.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;-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	ChEBI187164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187164.sdf