CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180069_s0 (95997)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey VVFQRCWTWFXTJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 22

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.34

logP 7.7582

PSA 37.3

MR 118.844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.22198

PM7_Total_Energy_ev -4189.54092

PM7_Electronic_Energy_ev -32941.4637

PM7_Dipole_Debye 3.24275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 523.98

PM7_COSMO_Volue_cubic_ang 553.66

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 1.9780408466394355

OPENEYE_Name (4~{R})-4-hydroxytetracosan-6-one

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC)O

InChI 1/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h23,25H,3-22H2,1-2H3

InChI_3D 1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h23,25H,3-22H2,1-2H3/t23-/m1/s1

AuxInfo 1/0/N:2,3,6,7,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,23,4,5,24,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s7;s5s23;d1;s24;s2;s2;s2;s3;s3;s3;s4;s4;s5;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;s26;/rC:;-9,-15.5885,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-8.5,-14.7224,0;-2,3.4641,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.866,1.2321,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-1.567,3.7141,0;-2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.866,.7321,0;

Duplicates ChEBI180069_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180069_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180069_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180069_s0.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	VVFQRCWTWFXTJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	22
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.34
logP	7.7582
PSA	37.3
MR	118.844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.22198
PM7_Total_Energy_ev	-4189.54092
PM7_Electronic_Energy_ev	-32941.4637
PM7_Dipole_Debye	3.24275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	523.98
PM7_COSMO_Volue_cubic_ang	553.66
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	1.9780408466394355
OPENEYE_Name	(4~{R})-4-hydroxytetracosan-6-one
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC)CC(CCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC)O
InChI	1/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h23,25H,3-22H2,1-2H3
InChI_3D	1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h23,25H,3-22H2,1-2H3/t23-/m1/s1
AuxInfo	1/0/N:2,3,6,7,9,11,13,15,17,19,21,22,20,18,16,14,12,10,8,23,4,5,24,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s7;s5s23;d1;s24;s2;s2;s2;s3;s3;s3;s4;s4;s5;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;s26;/rC:;-9,-15.5885,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-8.5,-14.7224,0;-2,3.4641,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.866,1.2321,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-1.567,3.7141,0;-2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.866,.7321,0;
Duplicates	ChEBI180069_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180069_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180069_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180069_s0.sdf