CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183489 (98306)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey XFVZSRRZZNLWBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

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 1.99

logP 2.0509

PSA 40.54

MR 57.6735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.64921

PM7_Total_Energy_ev -2330.39962

PM7_Electronic_Energy_ev -13906.60992

PM7_Dipole_Debye 6.13282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 229.94

PM7_COSMO_Volue_cubic_ang 245.47

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 2.3282623373434816

OPENEYE_Name 4-(diethylamino)-2-hydroxy-benzaldehyde

SMILES c1cc(cc(c1C=O)O)N(CC)CC

Canonical_SMILES CCN(c1ccc(c(c1)O)C=O)CC

InChI 1/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,7,4,5,6,12,13,14/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;s5s10s11;d7;s6;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7299,-2.0038,0;3.4663,.9937,0;1.7313,-1.0038,0;2.5995,.495,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7292,-2.5038,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.3502,.9284,0;2.8489,.0616,0;-.433,3.2604,0;

Duplicates ChEBI183489

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183489.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	XFVZSRRZZNLWBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
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	1.99
logP	2.0509
PSA	40.54
MR	57.6735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.64921
PM7_Total_Energy_ev	-2330.39962
PM7_Electronic_Energy_ev	-13906.60992
PM7_Dipole_Debye	6.13282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	229.94
PM7_COSMO_Volue_cubic_ang	245.47
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	2.3282623373434816
OPENEYE_Name	4-(diethylamino)-2-hydroxy-benzaldehyde
SMILES	c1cc(cc(c1C=O)O)N(CC)CC
Canonical_SMILES	CCN(c1ccc(c(c1)O)C=O)CC
InChI	1/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,7,4,5,6,12,13,14/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;s5s10s11;d7;s6;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7299,-2.0038,0;3.4663,.9937,0;1.7313,-1.0038,0;2.5995,.495,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7292,-2.5038,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.3502,.9284,0;2.8489,.0616,0;-.433,3.2604,0;
Duplicates	ChEBI183489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183489.sdf