CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180392_s0 (96246)

Formula C₁₃H₂₆O₃

MW 230.35

InChIKey MDVYIGJINBYKOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 1.817

PSA 49.69

MR 65.8996

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.60731

PM7_Total_Energy_ev -2834.51649

PM7_Electronic_Energy_ev -19954.6646

PM7_Dipole_Debye 3.68847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev 2.019

PM7_COSMO_Area_square_ang 284.2

PM7_COSMO_Volue_cubic_ang 320.21

PM7_Electron_Affinity_ev -2.019

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 11.734

PM7_Global_Hardness_ev 5.867

PM7_Global_Softness_ev 0.17044486108743823

PM7_Chemical_Potential_ev -3.848

PM7_Electronigativity_ev 3.848

PM7_Back_Donation_Energy_ev -1.46675

PM7_Electrophilicity_ev 1.2618973921936254

OPENEYE_Name (2~{S})-3-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]propane-1,2-diol

SMILES C1CC(C(CC1C)OCC(CO)O)C(C)C

Canonical_SMILES OC[C@@H](CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O

InChI 1/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3

InChI_3D 1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3/t10-,11+,12+,13-/m1/s1

AuxInfo 1/0/N:8,9,7,1,2,3,10,11,12,4,13,5,6,14,15,16/E:(1,2)/rA:42cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;;;s5s8s9;s10s11;s10;s13;s6s11;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;3.0604,5.6431,0;1.7718,4.1135,0;-2.5903,1.1954,0;2.4161,4.8783,0;3.7047,6.4079,0;3.1809,4.234,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;2.678,5.9652,0;3.4428,5.321,0;2.1542,3.7914,0;1.3894,4.4357,0;-2.5025,.7032,0;2.0337,5.2005,0;3.5346,6.8781,0;3.6511,4.4041,0;

Duplicates ChEBI180392_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180392_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180392_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180392_s0.sdf

Formula	C₁₃H₂₆O₃
MW	230.35
InChIKey	MDVYIGJINBYKOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	1.817
PSA	49.69
MR	65.8996
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.60731
PM7_Total_Energy_ev	-2834.51649
PM7_Electronic_Energy_ev	-19954.6646
PM7_Dipole_Debye	3.68847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	2.019
PM7_COSMO_Area_square_ang	284.2
PM7_COSMO_Volue_cubic_ang	320.21
PM7_Electron_Affinity_ev	-2.019
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	11.734
PM7_Global_Hardness_ev	5.867
PM7_Global_Softness_ev	0.17044486108743823
PM7_Chemical_Potential_ev	-3.848
PM7_Electronigativity_ev	3.848
PM7_Back_Donation_Energy_ev	-1.46675
PM7_Electrophilicity_ev	1.2618973921936254
OPENEYE_Name	(2~{S})-3-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]propane-1,2-diol
SMILES	C1CC(C(CC1C)OCC(CO)O)C(C)C
Canonical_SMILES	OC[C@@H](CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O
InChI	1/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3
InChI_3D	1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3/t10-,11+,12+,13-/m1/s1
AuxInfo	1/0/N:8,9,7,1,2,3,10,11,12,4,13,5,6,14,15,16/E:(1,2)/rA:42cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;;;s5s8s9;s10s11;s10;s13;s6s11;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;3.0604,5.6431,0;1.7718,4.1135,0;-2.5903,1.1954,0;2.4161,4.8783,0;3.7047,6.4079,0;3.1809,4.234,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;2.678,5.9652,0;3.4428,5.321,0;2.1542,3.7914,0;1.3894,4.4357,0;-2.5025,.7032,0;2.0337,5.2005,0;3.5346,6.8781,0;3.6511,4.4041,0;
Duplicates	ChEBI180392_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180392_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180392_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180392_s0.sdf