CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185341_t1 (99976)

Formula C₂₅H₄₈O₂

MW 380.65

InChIKey DVVNMDYEYKERNN-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 17

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 -188.16941

PM7_Total_Energy_ev -4311.90859

PM7_Electronic_Energy_ev -39617.66323

PM7_Dipole_Debye 2.40107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 480.14

PM7_COSMO_Volue_cubic_ang 584.93

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 9.993

PM7_Global_Hardness_ev 4.9965

PM7_Global_Softness_ev 0.20014009806864805

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.249125

PM7_Electrophilicity_ev 2.2974554438106676

OPENEYE_Name (~{E})-8-hydroxypentacos-7-en-6-one

SMILES C(=O)(C=C(CCCCCCCCCCCCCCCCC)O)CCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC/C(=CC(=O)CCCCC)/O

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

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

AuxInfo 1/0/N:4,3,9,8,13,12,15,17,19,21,23,25,24,22,20,18,16,14,10,11,6,7,5,1,2,26,27/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;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:;-1.5,-.866,0;2.9641,2.866,0;-10,13.8564,0;-.5,-.866,0;-.5,.866,0;-2,0,0;2.0981,2.366,0;-9.5,12.9904,0;.366,1.366,0;-2.5,.866,0;1.2321,1.866,0;-9,12.1244,0;-3,1.7321,0;-8.5,11.2583,0;-3.5,2.5981,0;-8,10.3923,0;-4,3.4641,0;-7.5,9.5263,0;-4.5,4.3301,0;-7,8.6603,0;-5,5.1962,0;-6.5,7.7942,0;-5.5,6.0622,0;-6,6.9282,0;1,0,0;-2,-1.7321,0;2.7141,3.299,0;3.2141,2.433,0;3.3971,3.116,0;-9.567,14.1064,0;-10.433,13.6064,0;-10.25,14.2894,0;-.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;-9.933,12.7404,0;-9.067,13.2404,0;.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;-9.433,11.8744,0;-8.567,12.3744,0;-2.567,1.9821,0;-3.433,1.4821,0;-8.933,11.0083,0;-8.067,11.5083,0;-3.067,2.8481,0;-3.933,2.3481,0;-8.433,10.1423,0;-7.567,10.6423,0;-3.567,3.7141,0;-4.433,3.2141,0;-7.933,9.2763,0;-7.067,9.7763,0;-4.067,4.5801,0;-4.933,4.0801,0;-7.433,8.4103,0;-6.567,8.9103,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.067,6.3122,0;-5.933,5.8122,0;-6.433,6.6782,0;-5.567,7.1782,0;-2.5,-1.7321,0;

Duplicates ChEBI185341_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185341_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185341_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185341_t1.sdf

Formula	C₂₅H₄₈O₂
MW	380.65
InChIKey	DVVNMDYEYKERNN-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	17
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	-188.16941
PM7_Total_Energy_ev	-4311.90859
PM7_Electronic_Energy_ev	-39617.66323
PM7_Dipole_Debye	2.40107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	480.14
PM7_COSMO_Volue_cubic_ang	584.93
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	9.993
PM7_Global_Hardness_ev	4.9965
PM7_Global_Softness_ev	0.20014009806864805
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.249125
PM7_Electrophilicity_ev	2.2974554438106676
OPENEYE_Name	(~{E})-8-hydroxypentacos-7-en-6-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCCCCCC)O)CCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC/C(=CC(=O)CCCCC)/O
InChI	1/C25H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h23,27H,3-22H2,1-2H3
InChI_3D	1S/C25H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h23,27H,3-22H2,1-2H3/b25-23+
AuxInfo	1/0/N:4,3,9,8,13,12,15,17,19,21,23,25,24,22,20,18,16,14,10,11,6,7,5,1,2,26,27/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;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:;-1.5,-.866,0;2.9641,2.866,0;-10,13.8564,0;-.5,-.866,0;-.5,.866,0;-2,0,0;2.0981,2.366,0;-9.5,12.9904,0;.366,1.366,0;-2.5,.866,0;1.2321,1.866,0;-9,12.1244,0;-3,1.7321,0;-8.5,11.2583,0;-3.5,2.5981,0;-8,10.3923,0;-4,3.4641,0;-7.5,9.5263,0;-4.5,4.3301,0;-7,8.6603,0;-5,5.1962,0;-6.5,7.7942,0;-5.5,6.0622,0;-6,6.9282,0;1,0,0;-2,-1.7321,0;2.7141,3.299,0;3.2141,2.433,0;3.3971,3.116,0;-9.567,14.1064,0;-10.433,13.6064,0;-10.25,14.2894,0;-.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;-9.933,12.7404,0;-9.067,13.2404,0;.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;-9.433,11.8744,0;-8.567,12.3744,0;-2.567,1.9821,0;-3.433,1.4821,0;-8.933,11.0083,0;-8.067,11.5083,0;-3.067,2.8481,0;-3.933,2.3481,0;-8.433,10.1423,0;-7.567,10.6423,0;-3.567,3.7141,0;-4.433,3.2141,0;-7.933,9.2763,0;-7.067,9.7763,0;-4.067,4.5801,0;-4.933,4.0801,0;-7.433,8.4103,0;-6.567,8.9103,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.067,6.3122,0;-5.933,5.8122,0;-6.433,6.6782,0;-5.567,7.1782,0;-2.5,-1.7321,0;
Duplicates	ChEBI185341_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185341_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185341_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185341_t1.sdf