CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179308_s0_t0 (95315)

Formula C₆H₉NO

MW 111.14

InChIKey FUWRNKPZYXVMOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 1.7317

PSA 44.08

MR 33.5305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.87801

PM7_Total_Energy_ev -1339.11635

PM7_Electronic_Energy_ev -6054.37574

PM7_Dipole_Debye 4.51304

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 150.55

PM7_COSMO_Volue_cubic_ang 144.48

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 9.142

PM7_Global_Hardness_ev 4.571

PM7_Global_Softness_ev 0.2187705097352877

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -1.14275

PM7_Electrophilicity_ev 2.270524611682345

OPENEYE_Name 5-imino-2-methyl-cyclopenten-1-ol

SMILES C1(=C(CCC1=N)C)O

Canonical_SMILES OC1=C(C)CCC1=N

InChI 1/C6H9NO/c1-4-2-3-5(7)6(4)8/h7-8H,2-3H2,1H3

InChI_3D 1S/C6H9NO/c1-4-2-3-5(7)6(4)8/h7-8H,2-3H2,1H3/b7-5+

AuxInfo 1/0/N:6,4,5,2,3,1,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;s3s4;s2;w3;s1;s4;s4;s5;s5;s6;s6;s6;s7;s8;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;1.5883,-.8097,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-1.6291,.9258,0;-.3861,-1.2653,0;

Duplicates ChEBI179308_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t0.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	FUWRNKPZYXVMOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	1.7317
PSA	44.08
MR	33.5305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.87801
PM7_Total_Energy_ev	-1339.11635
PM7_Electronic_Energy_ev	-6054.37574
PM7_Dipole_Debye	4.51304
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	150.55
PM7_COSMO_Volue_cubic_ang	144.48
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	9.142
PM7_Global_Hardness_ev	4.571
PM7_Global_Softness_ev	0.2187705097352877
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-1.14275
PM7_Electrophilicity_ev	2.270524611682345
OPENEYE_Name	5-imino-2-methyl-cyclopenten-1-ol
SMILES	C1(=C(CCC1=N)C)O
Canonical_SMILES	OC1=C(C)CCC1=N
InChI	1/C6H9NO/c1-4-2-3-5(7)6(4)8/h7-8H,2-3H2,1H3
InChI_3D	1S/C6H9NO/c1-4-2-3-5(7)6(4)8/h7-8H,2-3H2,1H3/b7-5+
AuxInfo	1/0/N:6,4,5,2,3,1,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;s3s4;s2;w3;s1;s4;s4;s5;s5;s6;s6;s6;s7;s8;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;1.5883,-.8097,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-1.6291,.9258,0;-.3861,-1.2653,0;
Duplicates	ChEBI179308_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179308_s0_t0.sdf