CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193730 (107043)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey NQRVPESLWLXSAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.5323

PSA 46.53

MR 49.737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.4195

PM7_Total_Energy_ev -2275.50375

PM7_Electronic_Energy_ev -12281.05167

PM7_Dipole_Debye 5.02988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 215.61

PM7_COSMO_Volue_cubic_ang 220.19

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 2.2117555211267605

OPENEYE_Name 3-(2-hydroxy-3-methoxy-phenyl)propanal

SMILES c1cc(c(c(c1)OC)O)CCC=O

Canonical_SMILES COc1cccc(c1O)CCC=O

InChI 1/C10H12O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2,4,6-7,12H,3,5H2,1H3

InChI_3D 1S/C10H12O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2,4,6-7,12H,3,5H2,1H3

AuxInfo 1/0/N:8,1,10,2,9,3,7,4,5,6,11,12,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s7s9;d7;s6;s5s8;s1;s2;s3;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.4729,3.995,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9023,2.7438,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-.433,3.2604,0;

Duplicates ChEBI193730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193730.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	NQRVPESLWLXSAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.5323
PSA	46.53
MR	49.737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.4195
PM7_Total_Energy_ev	-2275.50375
PM7_Electronic_Energy_ev	-12281.05167
PM7_Dipole_Debye	5.02988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	215.61
PM7_COSMO_Volue_cubic_ang	220.19
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	2.2117555211267605
OPENEYE_Name	3-(2-hydroxy-3-methoxy-phenyl)propanal
SMILES	c1cc(c(c(c1)OC)O)CCC=O
Canonical_SMILES	COc1cccc(c1O)CCC=O
InChI	1/C10H12O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2,4,6-7,12H,3,5H2,1H3
InChI_3D	1S/C10H12O3/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2,4,6-7,12H,3,5H2,1H3
AuxInfo	1/0/N:8,1,10,2,9,3,7,4,5,6,11,12,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s7s9;d7;s6;s5s8;s1;s2;s3;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.4729,3.995,0;0,3.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9023,2.7438,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-.433,3.2604,0;
Duplicates	ChEBI193730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193730.sdf