CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184688 (99383)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey PHSAQLJHWJOCBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.881

PSA 40.54

MR 64.9285

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.41483

PM7_Total_Energy_ev -2546.16162

PM7_Electronic_Energy_ev -15570.10065

PM7_Dipole_Debye 4.38141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 245.78

PM7_COSMO_Volue_cubic_ang 267.43

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.3478095947556614

OPENEYE_Name 3-benzyl-1-hydroxy-2~{H}-pyridine-4-carbaldehyde

SMILES c1ccc(cc1)CC2=C(C=CN(C2)O)C=O

Canonical_SMILES O=CC1=C(CN(C=C1)O)Cc1ccccc1

InChI 1/C13H13NO2/c15-10-12-6-7-14(16)9-13(12)8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2

InChI_3D 1S/C13H13NO2/c15-10-12-6-7-14(16)9-13(12)8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,13,12,11,6,9,10,14,15,16/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s9;s10;s6s10;s8s12;d11;s14;s1;s2;s3;s4;s5;s7;s8;s11;s12;s12;s13;s13;s16;/rC:4.3377,-1.5127,0;3.4724,-2.014,0;4.342,-.5127,0;2.6026,-1.5101,0;3.4723,-.0089,0;2.5981,-.505,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;0,-1,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;-.866,-1.5,0;0,3.0104,0;4.7703,-1.7634,0;3.4724,-2.514,0;4.7758,-.264,0;2.1699,-1.7608,0;3.4745,.4911,0;-1.3001,.2469,0;-1.3012,1.7514,0;.433,-1.25,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4822,-.4364,0;1.9834,.4289,0;-.433,3.2604,0;

Duplicates ChEBI184688

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184688.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	PHSAQLJHWJOCBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.881
PSA	40.54
MR	64.9285
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.41483
PM7_Total_Energy_ev	-2546.16162
PM7_Electronic_Energy_ev	-15570.10065
PM7_Dipole_Debye	4.38141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	245.78
PM7_COSMO_Volue_cubic_ang	267.43
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.3478095947556614
OPENEYE_Name	3-benzyl-1-hydroxy-2~{H}-pyridine-4-carbaldehyde
SMILES	c1ccc(cc1)CC2=C(C=CN(C2)O)C=O
Canonical_SMILES	O=CC1=C(CN(C=C1)O)Cc1ccccc1
InChI	1/C13H13NO2/c15-10-12-6-7-14(16)9-13(12)8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
InChI_3D	1S/C13H13NO2/c15-10-12-6-7-14(16)9-13(12)8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,13,12,11,6,9,10,14,15,16/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s9;s10;s6s10;s8s12;d11;s14;s1;s2;s3;s4;s5;s7;s8;s11;s12;s12;s13;s13;s16;/rC:4.3377,-1.5127,0;3.4724,-2.014,0;4.342,-.5127,0;2.6026,-1.5101,0;3.4723,-.0089,0;2.5981,-.505,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;0,-1,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;-.866,-1.5,0;0,3.0104,0;4.7703,-1.7634,0;3.4724,-2.514,0;4.7758,-.264,0;2.1699,-1.7608,0;3.4745,.4911,0;-1.3001,.2469,0;-1.3012,1.7514,0;.433,-1.25,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4822,-.4364,0;1.9834,.4289,0;-.433,3.2604,0;
Duplicates	ChEBI184688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184688.sdf