CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193630_s0_t1 (106943)

Formula C₇H₁₁NO

MW 125.17

InChIKey ICUBMBBHXDRWIS-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 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.495

PSA 40.92

MR 37.4397

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.14909

PM7_Total_Energy_ev -1489.38461

PM7_Electronic_Energy_ev -7393.99924

PM7_Dipole_Debye 5.24722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 165.41

PM7_COSMO_Volue_cubic_ang 166.48

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.7737401827676242

OPENEYE_Name (2~{S})-2-ethyl-5-imino-cyclopentanone

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

Canonical_SMILES CC[C@H]1CCC(=N)C1=O

InChI 1/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h5,8H,2-4H2,1H3

InChI_3D 1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h5,8H,2-4H2,1H3/b8-6+/t5-/m0/s1

AuxInfo 1/0/N:6,7,4,5,2,3,1,8,9/rA:20cCCCCCCCNOHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s2s6;w3;d1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;2.8221,-.1708,0;1.9092,.2375,0;-1.5903,-.8082,0;.5869,-.8097,0;.5621,1.3847,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;2.618,-.6272,0;3.0262,.2857,0;3.2785,-.3749,0;1.7051,-.219,0;2.1134,.6939,0;-1.3875,-1.2653,0;

Duplicates ChEBI193630_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t1.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	ICUBMBBHXDRWIS-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	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.495
PSA	40.92
MR	37.4397
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.14909
PM7_Total_Energy_ev	-1489.38461
PM7_Electronic_Energy_ev	-7393.99924
PM7_Dipole_Debye	5.24722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	165.41
PM7_COSMO_Volue_cubic_ang	166.48
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.7737401827676242
OPENEYE_Name	(2~{S})-2-ethyl-5-imino-cyclopentanone
SMILES	C1(=O)C(CCC1=N)CC
Canonical_SMILES	CC[C@H]1CCC(=N)C1=O
InChI	1/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h5,8H,2-4H2,1H3
InChI_3D	1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h5,8H,2-4H2,1H3/b8-6+/t5-/m0/s1
AuxInfo	1/0/N:6,7,4,5,2,3,1,8,9/rA:20cCCCCCCCNOHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s2s6;w3;d1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;2.8221,-.1708,0;1.9092,.2375,0;-1.5903,-.8082,0;.5869,-.8097,0;.5621,1.3847,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;2.618,-.6272,0;3.0262,.2857,0;3.2785,-.3749,0;1.7051,-.219,0;2.1134,.6939,0;-1.3875,-1.2653,0;
Duplicates	ChEBI193630_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193630_s0_t1.sdf