CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193742_s0_t0 (107052)

Formula C₁₀H₁₄N₂O₂

MW 194.23

InChIKey VJFIILVPPZGOTO-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.562

PSA 61.69

MR 60.9815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.16468

PM7_Total_Energy_ev -2380.60299

PM7_Electronic_Energy_ev -14565.6391

PM7_Dipole_Debye 4.34498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 216.12

PM7_COSMO_Volue_cubic_ang 231.61

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 2.528824447646494

OPENEYE_Name (3~{Z},7~{R},7~{a}~{R})-3-(1-hydroxyethylidene)-7-methyl-5,6,7,7~{a}-tetrahydro-1~{H}-pyrrolo[3,2-b]pyridin-2-one

SMILES C1(=C(C)O)C2=NCCC(C2NC1=O)C

Canonical_SMILES C[C@@H]1CCN=C2[C@@H]1NC(=O)/C/2=C(O)/C

InChI 1/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,13H,3-4H2,1-2H3,(H,12,14)/f/h12H

InChI_3D 1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,13H,3-4H2,1-2H3,(H,12,14)/b7-6-/t5-,8-/m1/s1

AuxInfo 1/1/N:10,9,5,6,8,4,1,7,2,3,11,12,14,13/F:m/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;s1;w1;;s5;s2;s5s7;s4;s8;d2s6;s3s7;d3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,-2.2695,0;;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.9809,-2.4774,0;1.9955,1.8463,0;.868,-1.5037,0;2.6938,.311,0;4.2858,-.5035,0;2.3336,-3.0126,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;.5459,.8903,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;2.3779,1.5242,0;1.6131,2.1684,0;2.3176,2.2287,0;2.8483,.7865,0;1.8445,-2.9086,0;

Duplicates ChEBI193742_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t0.sdf

Formula	C₁₀H₁₄N₂O₂
MW	194.23
InChIKey	VJFIILVPPZGOTO-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.562
PSA	61.69
MR	60.9815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.16468
PM7_Total_Energy_ev	-2380.60299
PM7_Electronic_Energy_ev	-14565.6391
PM7_Dipole_Debye	4.34498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	216.12
PM7_COSMO_Volue_cubic_ang	231.61
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	2.528824447646494
OPENEYE_Name	(3~{Z},7~{R},7~{a}~{R})-3-(1-hydroxyethylidene)-7-methyl-5,6,7,7~{a}-tetrahydro-1~{H}-pyrrolo[3,2-b]pyridin-2-one
SMILES	C1(=C(C)O)C2=NCCC(C2NC1=O)C
Canonical_SMILES	C[C@@H]1CCN=C2[C@@H]1NC(=O)/C/2=C(O)/C
InChI	1/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,13H,3-4H2,1-2H3,(H,12,14)/f/h12H
InChI_3D	1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,13H,3-4H2,1-2H3,(H,12,14)/b7-6-/t5-,8-/m1/s1
AuxInfo	1/1/N:10,9,5,6,8,4,1,7,2,3,11,12,14,13/F:m/rA:28cCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:s1;s1;w1;;s5;s2;s5s7;s4;s8;d2s6;s3s7;d3;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s14;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,-2.2695,0;;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.9809,-2.4774,0;1.9955,1.8463,0;.868,-1.5037,0;2.6938,.311,0;4.2858,-.5035,0;2.3336,-3.0126,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;.5459,.8903,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;2.3779,1.5242,0;1.6131,2.1684,0;2.3176,2.2287,0;2.8483,.7865,0;1.8445,-2.9086,0;
Duplicates	ChEBI193742_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193742_s0_t0.sdf