CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193630_s0_t0 (106942)

Formula C₇H₁₁NO

MW 125.17

InChIKey QWYZDNYETGLKEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

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 0.11

logP 2.1218

PSA 44.08

MR 38.3375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.16277

PM7_Total_Energy_ev -1489.23582

PM7_Electronic_Energy_ev -7321.38416

PM7_Dipole_Debye 3.51041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 168.16

PM7_COSMO_Volue_cubic_ang 165.68

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 2.345207142857143

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

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

Canonical_SMILES CCC1=C(O)C(=N)CC1

InChI 1/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3

InChI_3D 1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3/b8-6+

AuxInfo 1/0/N:6,7,4,5,2,3,1,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;s3s4;;s2s6;w3;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s9;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;.7786,-1.3965,0;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;1.072,-1.8014,0;.4851,-.9917,0;.3737,-1.69,0;1.9931,-.5163,0;1.8817,-1.2145,0;-1.6291,.9258,0;-1.086,-.7553,0;

Duplicates ChEBI193630_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t0.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	QWYZDNYETGLKEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
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	0.11
logP	2.1218
PSA	44.08
MR	38.3375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.16277
PM7_Total_Energy_ev	-1489.23582
PM7_Electronic_Energy_ev	-7321.38416
PM7_Dipole_Debye	3.51041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	168.16
PM7_COSMO_Volue_cubic_ang	165.68
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	2.345207142857143
OPENEYE_Name	2-ethyl-5-imino-cyclopenten-1-ol
SMILES	C1(=C(CCC1=N)CC)O
Canonical_SMILES	CCC1=C(O)C(=N)CC1
InChI	1/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3
InChI_3D	1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3/b8-6+
AuxInfo	1/0/N:6,7,4,5,2,3,1,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;s3s4;;s2s6;w3;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s9;/rC:;1.0014,0,0;-.3065,.9519,0;1.3131,.9519,0;.5007,1.5426,0;.7786,-1.3965,0;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;1.072,-1.8014,0;.4851,-.9917,0;.3737,-1.69,0;1.9931,-.5163,0;1.8817,-1.2145,0;-1.6291,.9258,0;-1.086,-.7553,0;
Duplicates	ChEBI193630_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t0.sdf