CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184480_t1 (99192)

Formula C₂₇H₅₂O₂

MW 408.71

InChIKey RDBKWVVTOIQRCL-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 21

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 -194.51294

PM7_Total_Energy_ev -4611.60542

PM7_Electronic_Energy_ev -46218.74136

PM7_Dipole_Debye 5.71167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 492.62

PM7_COSMO_Volue_cubic_ang 648.62

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.3569394288936736

OPENEYE_Name (~{Z})-6-hydroxyheptacos-5-en-4-one

SMILES C(=O)(C=C(CCCCCCCCCCCCCCCCCCCCC)O)CCC

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

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

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

AuxInfo 1/0/N:4,3,9,8,11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,10,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;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:;0,-1.7321,0;-1.5,2.5981,0;21,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1,1.7321,0;20,-1.732,0;2,-1.7321,0;19,-1.732,0;3,-1.7321,0;18,-1.732,0;4,-1.7321,0;17,-1.732,0;5,-1.7321,0;16,-1.732,0;6,-1.7321,0;15,-1.732,0;7,-1.7321,0;14,-1.732,0;8,-1.732,0;13,-1.732,0;9,-1.732,0;12,-1.732,0;10,-1.732,0;11,-1.732,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;21,-2.232,0;21,-1.232,0;21.5,-1.732,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;1,-2.2321,0;1,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;20,-1.232,0;20,-2.232,0;2,-2.2321,0;2,-1.2321,0;19,-1.232,0;19,-2.232,0;3,-2.2321,0;3,-1.2321,0;18,-1.232,0;18,-2.232,0;4,-2.2321,0;4,-1.2321,0;17,-1.232,0;17,-2.232,0;5,-2.2321,0;5,-1.2321,0;16,-1.232,0;16,-2.232,0;6,-2.2321,0;6,-1.2321,0;15,-1.232,0;15,-2.232,0;7,-2.2321,0;7,-1.2321,0;14,-1.232,0;14,-2.232,0;8,-2.232,0;8,-1.232,0;13,-1.232,0;13,-2.232,0;9,-2.232,0;9,-1.232,0;12,-1.232,0;12,-2.232,0;10,-2.232,0;10,-1.232,0;11,-1.232,0;11,-2.232,0;-.25,-3.0311,0;

Duplicates ChEBI184480_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t1.sdf

Formula	C₂₇H₅₂O₂
MW	408.71
InChIKey	RDBKWVVTOIQRCL-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	21
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	-194.51294
PM7_Total_Energy_ev	-4611.60542
PM7_Electronic_Energy_ev	-46218.74136
PM7_Dipole_Debye	5.71167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	492.62
PM7_COSMO_Volue_cubic_ang	648.62
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.3569394288936736
OPENEYE_Name	(~{Z})-6-hydroxyheptacos-5-en-4-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCCCCCCCCCC)O)CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC/C(=C/C(=O)CCC)/O
InChI	1/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h25,29H,3-24H2,1-2H3
InChI_3D	1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h25,29H,3-24H2,1-2H3/b27-25-
AuxInfo	1/0/N:4,3,9,8,11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,10,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;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:;0,-1.7321,0;-1.5,2.5981,0;21,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1,1.7321,0;20,-1.732,0;2,-1.7321,0;19,-1.732,0;3,-1.7321,0;18,-1.732,0;4,-1.7321,0;17,-1.732,0;5,-1.7321,0;16,-1.732,0;6,-1.7321,0;15,-1.732,0;7,-1.7321,0;14,-1.732,0;8,-1.732,0;13,-1.732,0;9,-1.732,0;12,-1.732,0;10,-1.732,0;11,-1.732,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;21,-2.232,0;21,-1.232,0;21.5,-1.732,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;1,-2.2321,0;1,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;20,-1.232,0;20,-2.232,0;2,-2.2321,0;2,-1.2321,0;19,-1.232,0;19,-2.232,0;3,-2.2321,0;3,-1.2321,0;18,-1.232,0;18,-2.232,0;4,-2.2321,0;4,-1.2321,0;17,-1.232,0;17,-2.232,0;5,-2.2321,0;5,-1.2321,0;16,-1.232,0;16,-2.232,0;6,-2.2321,0;6,-1.2321,0;15,-1.232,0;15,-2.232,0;7,-2.2321,0;7,-1.2321,0;14,-1.232,0;14,-2.232,0;8,-2.232,0;8,-1.232,0;13,-1.232,0;13,-2.232,0;9,-2.232,0;9,-1.232,0;12,-1.232,0;12,-2.232,0;10,-2.232,0;10,-1.232,0;11,-1.232,0;11,-2.232,0;-.25,-3.0311,0;
Duplicates	ChEBI184480_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t1.sdf