CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177906 (94131)

Formula C₂₇H₃₆O

MW 376.58

InChIKey IVMLONFHZYZDNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

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 7.19

logP 7.9417

PSA 17.07

MR 127.837

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.7412

PM7_Total_Energy_ev -4095.35198

PM7_Electronic_Energy_ev -33577.9602

PM7_Dipole_Debye 6.09882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 493.84

PM7_COSMO_Volue_cubic_ang 556.94

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 3.05251637919043

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{Z})-4,9,13,17,21-pentamethyldocosa-2,4,6,8,10,12,14,16,20-nonaenal

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

Canonical_SMILES O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(CCC=C(C)C)/C)C)C)/C

InChI 1/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3

InChI_3D 1S/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3/b8-7+,17-10+,20-11+,21-12+,24-14+,25-15+,26-18-,27-19+

AuxInfo 1/0/N:24,25,20,22,23,21,1,2,26,3,4,5,13,9,10,27,6,12,11,7,8,14,19,15,17,18,16,28/E:(1,2)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;;s5;s6w9;s7w11;s8w10;w12;d13;s15;s16;s17;s18;s19;s19;s13;s18s26;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;-.5,-.866,0;-3,0,0;-6,-1.7321,0;-.5,-4.3301,0;-2,0,0;-5,-1.7321,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-6.5,-.866,0;-9,-3.4641,0;0,-5.1962,0;-1.5,.866,0;-4.5,-.866,0;-.5,-2.5981,0;-7.5,-.866,0;-8.5,-4.3301,0;-2,1.7321,0;-5,0,0;-1.5,-2.5981,0;-8,0,0;-9,-5.1962,0;-7.5,-4.3301,0;-8.5,-2.5981,0;-8,-1.7321,0;1,-5.1962,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-6.25,-2.1651,0;-1,-4.3301,0;-1.75,-.433,0;-4.75,-2.1651,0;.5,-3.4641,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-6.25,-.433,0;-9.5,-3.4641,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-9.433,-4.9462,0;-8.567,-5.4462,0;-9.25,-5.6292,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-7,-4.3301,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-8.433,-1.4821,0;-7.567,-1.9821,0;

Duplicates ChEBI177906;ChEBI177908

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177906.sdf

Formula	C₂₇H₃₆O
MW	376.58
InChIKey	IVMLONFHZYZDNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
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	7.19
logP	7.9417
PSA	17.07
MR	127.837
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.7412
PM7_Total_Energy_ev	-4095.35198
PM7_Electronic_Energy_ev	-33577.9602
PM7_Dipole_Debye	6.09882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	493.84
PM7_COSMO_Volue_cubic_ang	556.94
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	3.05251637919043
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{Z})-4,9,13,17,21-pentamethyldocosa-2,4,6,8,10,12,14,16,20-nonaenal
SMILES	C(=CC=C(C=CC=O)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(CCC=C(C)C)/C)C)C)/C
InChI	1/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3
InChI_3D	1S/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3/b8-7+,17-10+,20-11+,21-12+,24-14+,25-15+,26-18-,27-19+
AuxInfo	1/0/N:24,25,20,22,23,21,1,2,26,3,4,5,13,9,10,27,6,12,11,7,8,14,19,15,17,18,16,28/E:(1,2)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;;s5;s6w9;s7w11;s8w10;w12;d13;s15;s16;s17;s18;s19;s19;s13;s18s26;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;-.5,-.866,0;-3,0,0;-6,-1.7321,0;-.5,-4.3301,0;-2,0,0;-5,-1.7321,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-6.5,-.866,0;-9,-3.4641,0;0,-5.1962,0;-1.5,.866,0;-4.5,-.866,0;-.5,-2.5981,0;-7.5,-.866,0;-8.5,-4.3301,0;-2,1.7321,0;-5,0,0;-1.5,-2.5981,0;-8,0,0;-9,-5.1962,0;-7.5,-4.3301,0;-8.5,-2.5981,0;-8,-1.7321,0;1,-5.1962,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-6.25,-2.1651,0;-1,-4.3301,0;-1.75,-.433,0;-4.75,-2.1651,0;.5,-3.4641,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-6.25,-.433,0;-9.5,-3.4641,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-9.433,-4.9462,0;-8.567,-5.4462,0;-9.25,-5.6292,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-7,-4.3301,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-8.433,-1.4821,0;-7.567,-1.9821,0;
Duplicates	ChEBI177906;ChEBI177908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177906.sdf