CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31135 (9144)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey NPNAJGCZQBQWQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.1119

PSA 69.92

MR 53.0398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.90571

PM7_Total_Energy_ev -2570.28657

PM7_Electronic_Energy_ev -13829.75342

PM7_Dipole_Debye 4.32875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 229.42

PM7_COSMO_Volue_cubic_ang 230.39

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.3788201532151043

OPENEYE_Name 5-[(~{E})-3-hydroxyprop-1-enyl]-3-methoxy-benzene-1,2-diol

SMILES c1c(cc(c(c1O)O)OC)C=CCO

Canonical_SMILES OC/C=C/c1cc(O)c(c(c1)OC)O

InChI 1/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3

InChI_3D 1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+

AuxInfo 1/0/N:9,8,7,10,1,2,3,4,5,6,13,11,12,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s8;s4;s6;s10;s5s9;s1;s2;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7379,3.0001,0;.866,-2.5,0;-1.735,2.0001,0;0,3.0104,0;.866,-3.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.366,-2.5,0;.366,-2.5,0;-2.1673,1.7489,0;-.433,3.2604,0;1.299,-3.75,0;

Duplicates ChEBI31135;ChEBI86068

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31135.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31135.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31135.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	NPNAJGCZQBQWQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.1119
PSA	69.92
MR	53.0398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.90571
PM7_Total_Energy_ev	-2570.28657
PM7_Electronic_Energy_ev	-13829.75342
PM7_Dipole_Debye	4.32875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	229.42
PM7_COSMO_Volue_cubic_ang	230.39
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.3788201532151043
OPENEYE_Name	5-[(~{E})-3-hydroxyprop-1-enyl]-3-methoxy-benzene-1,2-diol
SMILES	c1c(cc(c(c1O)O)OC)C=CCO
Canonical_SMILES	OC/C=C/c1cc(O)c(c(c1)OC)O
InChI	1/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3
InChI_3D	1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+
AuxInfo	1/0/N:9,8,7,10,1,2,3,4,5,6,13,11,12,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;s8;s4;s6;s10;s5s9;s1;s2;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.7379,3.0001,0;.866,-2.5,0;-1.735,2.0001,0;0,3.0104,0;.866,-3.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.366,-2.5,0;.366,-2.5,0;-2.1673,1.7489,0;-.433,3.2604,0;1.299,-3.75,0;
Duplicates	ChEBI31135;ChEBI86068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31135.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31135.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31135.sdf