CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185576_t1 (100193)

Formula C₂₇H₅₂O₂

MW 408.71

InChIKey ZSHPKXQZIZFCRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 11.09

logP 9.6194

PSA 37.3

MR 133.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.84831

PM7_Total_Energy_ev -4612.12639

PM7_Electronic_Energy_ev -37144.00034

PM7_Dipole_Debye 3.42207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 579.7

PM7_COSMO_Volue_cubic_ang 609.08

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 9.937

PM7_Global_Hardness_ev 4.9685

PM7_Global_Softness_ev 0.20126798832645668

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.242125

PM7_Electrophilicity_ev 2.4822504025359766

OPENEYE_Name (~{Z})-8-hydroxyheptacos-7-en-6-one

SMILES C(=O)(C=C(CCCCCCCCCCCCCCCCCCC)O)CCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC/C(=C/C(=O)CCCCC)/O

InChI 1/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h25,29H,3-24H2,1-2H3

InChI_3D 1S/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h25,29H,3-24H2,1-2H3/b27-25-

AuxInfo 1/0/N:4,3,9,8,13,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,11,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:;-1.5,-.866,0;2.9641,2.866,0;-11,15.5885,0;-.5,-.866,0;-.5,.866,0;-2,0,0;2.0981,2.366,0;-10.5,14.7224,0;.366,1.366,0;-2.5,.866,0;1.2321,1.866,0;-10,13.8564,0;-3,1.7321,0;-9.5,12.9904,0;-3.5,2.5981,0;-9,12.1244,0;-4,3.4641,0;-8.5,11.2583,0;-4.5,4.3301,0;-8,10.3923,0;-5,5.1962,0;-7.5,9.5263,0;-5.5,6.0622,0;-7,8.6603,0;-6,6.9282,0;-6.5,7.7942,0;1,0,0;-2,-1.7321,0;2.7141,3.299,0;3.2141,2.433,0;3.3971,3.116,0;-10.567,15.8385,0;-11.433,15.3385,0;-11.25,16.0215,0;-.25,-1.299,0;-.75,1.299,0;-.933,.616,0;-1.567,.25,0;-2.433,-.25,0;2.3481,1.933,0;1.8481,2.799,0;-10.933,14.4724,0;-10.067,14.9724,0;.116,1.799,0;.616,.933,0;-2.067,1.116,0;-2.933,.616,0;1.4821,1.433,0;.9821,2.299,0;-10.433,13.6064,0;-9.567,14.1064,0;-2.567,1.9821,0;-3.433,1.4821,0;-9.933,12.7404,0;-9.067,13.2404,0;-3.067,2.8481,0;-3.933,2.3481,0;-9.433,11.8744,0;-8.567,12.3744,0;-3.567,3.7141,0;-4.433,3.2141,0;-8.933,11.0083,0;-8.067,11.5083,0;-4.067,4.5801,0;-4.933,4.0801,0;-8.433,10.1423,0;-7.567,10.6423,0;-4.567,5.4462,0;-5.433,4.9462,0;-7.933,9.2763,0;-7.067,9.7763,0;-5.067,6.3122,0;-5.933,5.8122,0;-7.433,8.4103,0;-6.567,8.9103,0;-5.567,7.1782,0;-6.433,6.6782,0;-6.933,7.5442,0;-6.067,8.0442,0;-2.5,-1.7321,0;

Duplicates ChEBI185576_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t1.sdf

Formula	C₂₇H₅₂O₂
MW	408.71
InChIKey	ZSHPKXQZIZFCRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	11.09
logP	9.6194
PSA	37.3
MR	133.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.84831
PM7_Total_Energy_ev	-4612.12639
PM7_Electronic_Energy_ev	-37144.00034
PM7_Dipole_Debye	3.42207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	579.7
PM7_COSMO_Volue_cubic_ang	609.08
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	9.937
PM7_Global_Hardness_ev	4.9685
PM7_Global_Softness_ev	0.20126798832645668
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.242125
PM7_Electrophilicity_ev	2.4822504025359766
OPENEYE_Name	(~{Z})-8-hydroxyheptacos-7-en-6-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCCCCCCCC)O)CCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC/C(=C/C(=O)CCCCC)/O
InChI	1/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h25,29H,3-24H2,1-2H3
InChI_3D	1S/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h25,29H,3-24H2,1-2H3/b27-25-
AuxInfo	1/0/N:4,3,9,8,13,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,11,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:;-1.5,-.866,0;2.9641,2.866,0;-11,15.5885,0;-.5,-.866,0;-.5,.866,0;-2,0,0;2.0981,2.366,0;-10.5,14.7224,0;.366,1.366,0;-2.5,.866,0;1.2321,1.866,0;-10,13.8564,0;-3,1.7321,0;-9.5,12.9904,0;-3.5,2.5981,0;-9,12.1244,0;-4,3.4641,0;-8.5,11.2583,0;-4.5,4.3301,0;-8,10.3923,0;-5,5.1962,0;-7.5,9.5263,0;-5.5,6.0622,0;-7,8.6603,0;-6,6.9282,0;-6.5,7.7942,0;1,0,0;-2,-1.7321,0;2.7141,3.299,0;3.2141,2.433,0;3.3971,3.116,0;-10.567,15.8385,0;-11.433,15.3385,0;-11.25,16.0215,0;-.25,-1.299,0;-.75,1.299,0;-.933,.616,0;-1.567,.25,0;-2.433,-.25,0;2.3481,1.933,0;1.8481,2.799,0;-10.933,14.4724,0;-10.067,14.9724,0;.116,1.799,0;.616,.933,0;-2.067,1.116,0;-2.933,.616,0;1.4821,1.433,0;.9821,2.299,0;-10.433,13.6064,0;-9.567,14.1064,0;-2.567,1.9821,0;-3.433,1.4821,0;-9.933,12.7404,0;-9.067,13.2404,0;-3.067,2.8481,0;-3.933,2.3481,0;-9.433,11.8744,0;-8.567,12.3744,0;-3.567,3.7141,0;-4.433,3.2141,0;-8.933,11.0083,0;-8.067,11.5083,0;-4.067,4.5801,0;-4.933,4.0801,0;-8.433,10.1423,0;-7.567,10.6423,0;-4.567,5.4462,0;-5.433,4.9462,0;-7.933,9.2763,0;-7.067,9.7763,0;-5.067,6.3122,0;-5.933,5.8122,0;-7.433,8.4103,0;-6.567,8.9103,0;-5.567,7.1782,0;-6.433,6.6782,0;-6.933,7.5442,0;-6.067,8.0442,0;-2.5,-1.7321,0;
Duplicates	ChEBI185576_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185576_t1.sdf