CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192205_s0 (105857)

Formula C₂₃H₄₈O₂

MW 356.63

InChIKey UTABNNBRPUDDNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 22

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.24

logP 7.1599

PSA 40.46

MR 114.999

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.44165

PM7_Total_Energy_ev -4066.70334

PM7_Electronic_Energy_ev -32590.65757

PM7_Dipole_Debye 2.15466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev 3.01

PM7_COSMO_Area_square_ang 508.16

PM7_COSMO_Volue_cubic_ang 537.82

PM7_Electron_Affinity_ev -3.01

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 13.28

PM7_Global_Hardness_ev 6.64

PM7_Global_Softness_ev 0.15060240963855423

PM7_Chemical_Potential_ev -3.63

PM7_Electronigativity_ev 3.63

PM7_Back_Donation_Energy_ev -1.66

PM7_Electrophilicity_ev 0.9922364457831325

OPENEYE_Name (6~{S},8~{S})-tricosane-6,8-diol

SMILES CCCCCCCCCCCCCCCC(CC(CCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCC[C@@H](C[C@H](CCCCC)O)O

InChI 1/C23H48O2/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/h22-25H,3-21H2,1-2H3

InChI_3D 1S/C23H48O2/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/h22-25H,3-21H2,1-2H3/t22-,23-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25/rA:73cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s6;s16;s17;s18;;s19s21;s20s21;s22;s23;s1;s1;s1;s2;s2;s2;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;s23;s24;s25;/rC:;-14,8,0;0,1,0;-13,8,0;0,2,0;-12,8,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-4,8,0;-11,8,0;-5,8,0;-10,8,0;-6,8,0;-8,8,0;-9,8,0;-7,8,0;-9,9,0;-7,7,0;.5,0,0;0,-.5,0;-.5,0,0;-14,7.5,0;-14,8.5,0;-14.5,8,0;-.5,1,0;.5,1,0;-13,8.5,0;-13,7.5,0;-.5,2,0;.5,2,0;-12,8.5,0;-12,7.5,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,7.5,0;-1,8.5,0;-2,7.5,0;-2,8.5,0;-3,7.5,0;-3,8.5,0;-4,7.5,0;-4,8.5,0;-11,8.5,0;-11,7.5,0;-5,7.5,0;-5,8.5,0;-10,8.5,0;-10,7.5,0;-6,7.5,0;-6,8.5,0;-8,8.5,0;-8,7.5,0;-9,7.5,0;-7,8.5,0;-9.433,9.25,0;-6.567,6.75,0;

Duplicates ChEBI192205_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192205_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192205_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192205_s0.sdf

Formula	C₂₃H₄₈O₂
MW	356.63
InChIKey	UTABNNBRPUDDNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	22
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.24
logP	7.1599
PSA	40.46
MR	114.999
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.44165
PM7_Total_Energy_ev	-4066.70334
PM7_Electronic_Energy_ev	-32590.65757
PM7_Dipole_Debye	2.15466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	3.01
PM7_COSMO_Area_square_ang	508.16
PM7_COSMO_Volue_cubic_ang	537.82
PM7_Electron_Affinity_ev	-3.01
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	13.28
PM7_Global_Hardness_ev	6.64
PM7_Global_Softness_ev	0.15060240963855423
PM7_Chemical_Potential_ev	-3.63
PM7_Electronigativity_ev	3.63
PM7_Back_Donation_Energy_ev	-1.66
PM7_Electrophilicity_ev	0.9922364457831325
OPENEYE_Name	(6~{S},8~{S})-tricosane-6,8-diol
SMILES	CCCCCCCCCCCCCCCC(CC(CCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCC[C@@H](C[C@H](CCCCC)O)O
InChI	1/C23H48O2/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/h22-25H,3-21H2,1-2H3
InChI_3D	1S/C23H48O2/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/h22-25H,3-21H2,1-2H3/t22-,23-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25/rA:73cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s6;s16;s17;s18;;s19s21;s20s21;s22;s23;s1;s1;s1;s2;s2;s2;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;s23;s24;s25;/rC:;-14,8,0;0,1,0;-13,8,0;0,2,0;-12,8,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-4,8,0;-11,8,0;-5,8,0;-10,8,0;-6,8,0;-8,8,0;-9,8,0;-7,8,0;-9,9,0;-7,7,0;.5,0,0;0,-.5,0;-.5,0,0;-14,7.5,0;-14,8.5,0;-14.5,8,0;-.5,1,0;.5,1,0;-13,8.5,0;-13,7.5,0;-.5,2,0;.5,2,0;-12,8.5,0;-12,7.5,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,7.5,0;-1,8.5,0;-2,7.5,0;-2,8.5,0;-3,7.5,0;-3,8.5,0;-4,7.5,0;-4,8.5,0;-11,8.5,0;-11,7.5,0;-5,7.5,0;-5,8.5,0;-10,8.5,0;-10,7.5,0;-6,7.5,0;-6,8.5,0;-8,8.5,0;-8,7.5,0;-9,7.5,0;-7,8.5,0;-9.433,9.25,0;-6.567,6.75,0;
Duplicates	ChEBI192205_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192205_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192205_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192205_s0.sdf