CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180794_t1 (96578)

Formula C₂₅H₄₈O₂

MW 380.65

InChIKey VHGKRWRSCWVMFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 22

Unbranched_Chain 13

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 10.1

logP 8.8392

PSA 37.3

MR 123.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.66425

PM7_Total_Energy_ev -4311.77755

PM7_Electronic_Energy_ev -38372.08867

PM7_Dipole_Debye 6.08658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 499.58

PM7_COSMO_Volue_cubic_ang 580.81

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.3584724326814785

OPENEYE_Name (~{Z})-12-hydroxypentacos-11-en-10-one

SMILES C(=O)(C=C(CCCCCCCCCCCCC)O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C(=C/C(=O)CCCCCCCCC)/O

InChI 1/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h23,27H,3-22H2,1-2H3

InChI_3D 1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h23,27H,3-22H2,1-2H3/b25-23-

AuxInfo 1/0/N:4,3,9,8,13,12,17,16,21,20,23,25,24,22,18,19,14,15,10,11,6,7,5,1,2,26,27/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23s24;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;s27;/rC:;0,-1.7321,0;-4.5,7.7942,0;13,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-4,6.9282,0;12,-1.732,0;-1,1.7321,0;2,-1.7321,0;-3.5,6.0622,0;11,-1.732,0;-1.5,2.5981,0;3,-1.7321,0;-3,5.1962,0;10,-1.732,0;-2,3.4641,0;4,-1.7321,0;-2.5,4.3301,0;9,-1.732,0;5,-1.7321,0;8,-1.732,0;6,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;13,-2.232,0;13,-1.232,0;13.5,-1.732,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-2.2321,0;1,-1.2321,0;-3.567,7.1782,0;-4.433,6.6782,0;12,-1.232,0;12,-2.232,0;-1.433,1.4821,0;-.567,1.9821,0;2,-2.2321,0;2,-1.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;11,-1.232,0;11,-2.232,0;-1.933,2.3481,0;-1.067,2.8481,0;3,-2.2321,0;3,-1.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;10,-1.232,0;10,-2.232,0;-2.433,3.2141,0;-1.567,3.7141,0;4,-2.2321,0;4,-1.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;9,-1.232,0;9,-2.232,0;5,-2.2321,0;5,-1.2321,0;8,-1.232,0;8,-2.232,0;6,-2.2321,0;6,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;

Duplicates ChEBI180794_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t1.sdf

Formula	C₂₅H₄₈O₂
MW	380.65
InChIKey	VHGKRWRSCWVMFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	22
Unbranched_Chain	13
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	10.1
logP	8.8392
PSA	37.3
MR	123.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.66425
PM7_Total_Energy_ev	-4311.77755
PM7_Electronic_Energy_ev	-38372.08867
PM7_Dipole_Debye	6.08658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	499.58
PM7_COSMO_Volue_cubic_ang	580.81
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.3584724326814785
OPENEYE_Name	(~{Z})-12-hydroxypentacos-11-en-10-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCC)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C(=C/C(=O)CCCCCCCCC)/O
InChI	1/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h23,27H,3-22H2,1-2H3
InChI_3D	1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h23,27H,3-22H2,1-2H3/b25-23-
AuxInfo	1/0/N:4,3,9,8,13,12,17,16,21,20,23,25,24,22,18,19,14,15,10,11,6,7,5,1,2,26,27/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23s24;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;s27;/rC:;0,-1.7321,0;-4.5,7.7942,0;13,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-4,6.9282,0;12,-1.732,0;-1,1.7321,0;2,-1.7321,0;-3.5,6.0622,0;11,-1.732,0;-1.5,2.5981,0;3,-1.7321,0;-3,5.1962,0;10,-1.732,0;-2,3.4641,0;4,-1.7321,0;-2.5,4.3301,0;9,-1.732,0;5,-1.7321,0;8,-1.732,0;6,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;13,-2.232,0;13,-1.232,0;13.5,-1.732,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-2.2321,0;1,-1.2321,0;-3.567,7.1782,0;-4.433,6.6782,0;12,-1.232,0;12,-2.232,0;-1.433,1.4821,0;-.567,1.9821,0;2,-2.2321,0;2,-1.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;11,-1.232,0;11,-2.232,0;-1.933,2.3481,0;-1.067,2.8481,0;3,-2.2321,0;3,-1.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;10,-1.232,0;10,-2.232,0;-2.433,3.2141,0;-1.567,3.7141,0;4,-2.2321,0;4,-1.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;9,-1.232,0;9,-2.232,0;5,-2.2321,0;5,-1.2321,0;8,-1.232,0;8,-2.232,0;6,-2.2321,0;6,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;
Duplicates	ChEBI180794_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t1.sdf