CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193723_s0 (107035)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey OSNRGQATWCHICL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.779

PSA 29.6

MR 47.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.99383

PM7_Total_Energy_ev -2034.03996

PM7_Electronic_Energy_ev -12246.2408

PM7_Dipole_Debye 5.01263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 203.19

PM7_COSMO_Volue_cubic_ang 225.34

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 10.648

PM7_Global_Hardness_ev 5.324

PM7_Global_Softness_ev 0.18782870022539444

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.331

PM7_Electrophilicity_ev 2.042909090909091

OPENEYE_Name 2-[(1~{S},3~{R},5~{R})-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl]acetaldehyde

SMILES C(=O)CC1CC2C(C1(C)C)(O2)C

Canonical_SMILES O=CC[C@H]1C[C@@H]2[C@](C1(C)C)(O2)C

InChI 1/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3

InChI_3D 1S/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3/t7-,8+,10+/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s5;s6;s1s3;d1;s4s6;s1;s2;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-2.0436,1.8402,0;.5879,.809,0;;1.5389,.5,0;.5879,-.809,0;1.5389,-.5,0;.9947,-1.7225,0;-.9276,-1.6841,0;2.2506,-2.0987,0;-1.3005,1.171,0;-2.9947,1.5312,0;2.405,-.0001,0;-1.9396,2.3293,0;.1549,1.059,0;.7913,1.2658,0;-.3716,-.3346,0;1.7423,.9568,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;-.6776,-2.1171,0;-1.1776,-1.2511,0;-1.3606,-1.9341,0;2.7074,-1.8954,0;1.7938,-2.3021,0;2.4539,-2.5555,0;-.9659,1.5426,0;-1.635,.7995,0;

Duplicates ChEBI193723_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193723_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193723_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193723_s0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	OSNRGQATWCHICL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.779
PSA	29.6
MR	47.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.99383
PM7_Total_Energy_ev	-2034.03996
PM7_Electronic_Energy_ev	-12246.2408
PM7_Dipole_Debye	5.01263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	203.19
PM7_COSMO_Volue_cubic_ang	225.34
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	10.648
PM7_Global_Hardness_ev	5.324
PM7_Global_Softness_ev	0.18782870022539444
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.331
PM7_Electrophilicity_ev	2.042909090909091
OPENEYE_Name	2-[(1~{S},3~{R},5~{R})-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl]acetaldehyde
SMILES	C(=O)CC1CC2C(C1(C)C)(O2)C
Canonical_SMILES	O=CC[C@H]1C[C@@H]2[C@](C1(C)C)(O2)C
InChI	1/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3
InChI_3D	1S/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3/t7-,8+,10+/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s5;s6;s1s3;d1;s4s6;s1;s2;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-2.0436,1.8402,0;.5879,.809,0;;1.5389,.5,0;.5879,-.809,0;1.5389,-.5,0;.9947,-1.7225,0;-.9276,-1.6841,0;2.2506,-2.0987,0;-1.3005,1.171,0;-2.9947,1.5312,0;2.405,-.0001,0;-1.9396,2.3293,0;.1549,1.059,0;.7913,1.2658,0;-.3716,-.3346,0;1.7423,.9568,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;-.6776,-2.1171,0;-1.1776,-1.2511,0;-1.3606,-1.9341,0;2.7074,-1.8954,0;1.7938,-2.3021,0;2.4539,-2.5555,0;-.9659,1.5426,0;-1.635,.7995,0;
Duplicates	ChEBI193723_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193723_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193723_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193723_s0.sdf