CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192157_s0 (105813)

Formula C₂₃H₄₆O₂

MW 354.62

InChIKey GGVGQHOCWYXITR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 21

Unbranched_Chain 15

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 8.85

logP 7.3681

PSA 37.3

MR 114.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.65874

PM7_Total_Energy_ev -4039.46398

PM7_Electronic_Energy_ev -36934.97126

PM7_Dipole_Debye 4.03022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.223

PM7_LUMO_Energy_ev 0.533

PM7_COSMO_Area_square_ang 444.48

PM7_COSMO_Volue_cubic_ang 549.55

PM7_Electron_Affinity_ev -0.533

PM7_Ionization_Energy_ev 10.223

PM7_Energy_Gap_ev 10.756

PM7_Global_Hardness_ev 5.378

PM7_Global_Softness_ev 0.1859427296392711

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.3445

PM7_Electrophilicity_ev 2.1824121420602456

OPENEYE_Name (6~{S})-6-hydroxytricosan-8-one

SMILES C(=O)(CCCCCCCCCCCCCCC)CC(CCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)C[C@H](CCCCC)O

InChI 1/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22,24H,3-21H2,1-2H3

InChI_3D 1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22,24H,3-21H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:2,3,6,7,9,10,12,14,16,18,20,19,17,15,13,11,21,8,22,4,5,23,1,25,24/rA:71cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18s19;s10;s21;s5s22;d1;s23;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;s25;/rC:;-7.5,-12.9904,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-7,-12.1244,0;-3,5.1962,0;-1,-1.7321,0;-6.5,-11.2583,0;-2.5,4.3301,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-.134,2.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.933,4.0801,0;-2.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;.299,1.9821,0;

Duplicates ChEBI192157_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192157_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192157_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192157_s0.sdf

Formula	C₂₃H₄₆O₂
MW	354.62
InChIKey	GGVGQHOCWYXITR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	21
Unbranched_Chain	15
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	8.85
logP	7.3681
PSA	37.3
MR	114.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.65874
PM7_Total_Energy_ev	-4039.46398
PM7_Electronic_Energy_ev	-36934.97126
PM7_Dipole_Debye	4.03022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.223
PM7_LUMO_Energy_ev	0.533
PM7_COSMO_Area_square_ang	444.48
PM7_COSMO_Volue_cubic_ang	549.55
PM7_Electron_Affinity_ev	-0.533
PM7_Ionization_Energy_ev	10.223
PM7_Energy_Gap_ev	10.756
PM7_Global_Hardness_ev	5.378
PM7_Global_Softness_ev	0.1859427296392711
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.3445
PM7_Electrophilicity_ev	2.1824121420602456
OPENEYE_Name	(6~{S})-6-hydroxytricosan-8-one
SMILES	C(=O)(CCCCCCCCCCCCCCC)CC(CCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C[C@H](CCCCC)O
InChI	1/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22,24H,3-21H2,1-2H3
InChI_3D	1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22,24H,3-21H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:2,3,6,7,9,10,12,14,16,18,20,19,17,15,13,11,21,8,22,4,5,23,1,25,24/rA:71cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18s19;s10;s21;s5s22;d1;s23;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;s25;/rC:;-7.5,-12.9904,0;-3.5,6.0622,0;-.5,-.866,0;-.5,.866,0;-7,-12.1244,0;-3,5.1962,0;-1,-1.7321,0;-6.5,-11.2583,0;-2.5,4.3301,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-.134,2.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.933,4.0801,0;-2.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.433,1.4821,0;.299,1.9821,0;
Duplicates	ChEBI192157_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192157_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192157_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192157_s0.sdf