CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178977 (95034)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey JOWOWIZUAITHGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.0654

PSA 45.73

MR 54.2448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.38391

PM7_Total_Energy_ev -2151.54955

PM7_Electronic_Energy_ev -11578.46411

PM7_Dipole_Debye 0.85427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 214.57

PM7_COSMO_Volue_cubic_ang 214.99

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.829367372989533

OPENEYE_Name [5-[(~{Z})-2,3-dihydropyrrol-4-ylidenemethyl]-2-furyl]methanol

SMILES c1cc(oc1C=C2C=NCC2)CO

Canonical_SMILES OCc1ccc(o1)/C=C1/CCN=C1

InChI 1/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2

InChI_3D 1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2/b8-5-

AuxInfo 1/0/N:1,2,8,9,7,5,10,6,3,4,11,13,12/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:s1;d1;d2;;s5;s3w6;s6;s8;s4;d5s9;s3s4;s10;s1;s2;s5;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-2.0794,.1657,0;-3.0594,-.0408,0;-1.5832,-.7024,0;-3.1682,-1.0365,0;-.3065,.9518,0;;-.5888,-.8082,0;1.0015,0,0;1.3133,.9518,0;-4.0358,-1.5337,0;.5008,1.5426,0;-2.2513,-1.447,0;-4.9034,-2.031,0;-1.8747,.6219,0;-3.43,.2948,0;-.7821,1.1061,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-3.7872,-1.9675,0;-4.2844,-1.1,0;-4.9049,-2.531,0;

Duplicates ChEBI178977

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178977.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	JOWOWIZUAITHGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.0654
PSA	45.73
MR	54.2448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.38391
PM7_Total_Energy_ev	-2151.54955
PM7_Electronic_Energy_ev	-11578.46411
PM7_Dipole_Debye	0.85427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	214.57
PM7_COSMO_Volue_cubic_ang	214.99
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.829367372989533
OPENEYE_Name	[5-[(~{Z})-2,3-dihydropyrrol-4-ylidenemethyl]-2-furyl]methanol
SMILES	c1cc(oc1C=C2C=NCC2)CO
Canonical_SMILES	OCc1ccc(o1)/C=C1/CCN=C1
InChI	1/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2
InChI_3D	1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2/b8-5-
AuxInfo	1/0/N:1,2,8,9,7,5,10,6,3,4,11,13,12/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:s1;d1;d2;;s5;s3w6;s6;s8;s4;d5s9;s3s4;s10;s1;s2;s5;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-2.0794,.1657,0;-3.0594,-.0408,0;-1.5832,-.7024,0;-3.1682,-1.0365,0;-.3065,.9518,0;;-.5888,-.8082,0;1.0015,0,0;1.3133,.9518,0;-4.0358,-1.5337,0;.5008,1.5426,0;-2.2513,-1.447,0;-4.9034,-2.031,0;-1.8747,.6219,0;-3.43,.2948,0;-.7821,1.1061,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-3.7872,-1.9675,0;-4.2844,-1.1,0;-4.9049,-2.531,0;
Duplicates	ChEBI178977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178977.sdf