CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179148 (95193)

Formula C₈H₉NO

MW 135.17

InChIKey RSWIYWDWUHQXIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.2981

PSA 25.5

MR 42.992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.10768

PM7_Total_Energy_ev -1584.08173

PM7_Electronic_Energy_ev -7851.85256

PM7_Dipole_Debye 2.53733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 171.08

PM7_COSMO_Volue_cubic_ang 167.53

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.537143309222423

OPENEYE_Name 5-(2-furyl)-3,4-dihydro-2~{H}-pyrrole

SMILES c1cc(oc1)C2=NCCC2

Canonical_SMILES C1CN=C(C1)c1ccco1

InChI 1/C8H9NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2

InChI_3D 1S/C8H9NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2

AuxInfo 1/0/N:7,1,6,2,8,3,5,4,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:s1;d1;d2;s4;s5;s6;s7;d5s8;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;-2.5699,2.2101,0;-1.2577,1.2604,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-2.8646,2.614,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI179148

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179148.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	RSWIYWDWUHQXIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.2981
PSA	25.5
MR	42.992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.10768
PM7_Total_Energy_ev	-1584.08173
PM7_Electronic_Energy_ev	-7851.85256
PM7_Dipole_Debye	2.53733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	171.08
PM7_COSMO_Volue_cubic_ang	167.53
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.537143309222423
OPENEYE_Name	5-(2-furyl)-3,4-dihydro-2~{H}-pyrrole
SMILES	c1cc(oc1)C2=NCCC2
Canonical_SMILES	C1CN=C(C1)c1ccco1
InChI	1/C8H9NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2
InChI_3D	1S/C8H9NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2
AuxInfo	1/0/N:7,1,6,2,8,3,5,4,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:s1;d1;d2;s4;s5;s6;s7;d5s8;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;-2.5699,2.2101,0;-1.2577,1.2604,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-2.8646,2.614,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI179148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179148.sdf