CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192670_s0_p0_t0 (106239)

Formula C₁₂H₁₇N₃O₃

MW 251.28

InChIKey STXWFRGKRWKVHA-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.93498

PSA 91.22

MR 67.9624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.85589

PM7_Total_Energy_ev -3148.07657

PM7_Electronic_Energy_ev -20237.19959

PM7_Dipole_Debye 8.60195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 290.74

PM7_COSMO_Volue_cubic_ang 304.73

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.5510761111729976

OPENEYE_Name ethyl (~{Z})-2-cyano-3-[[(3~{S})-2-oxoazepan-3-yl]amino]prop-2-enoate

SMILES C(#N)C(=CNC1C(=O)NCCCC1)C(=O)OCC

Canonical_SMILES CCOC(=O)/C(=CN[C@H]1CCCCNC1=O)/C#N

InChI 1/C12H17N3O3/c1-2-18-12(17)9(7-13)8-15-10-5-3-4-6-14-11(10)16/h8,10,15H,2-6H2,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C12H17N3O3/c1-2-18-12(17)9(7-13)8-15-10-5-3-4-6-14-11(10)16/h8,10,15H,2-6H2,1H3,(H,14,16)/b9-8-/t10-/m0/s1

AuxInfo 1/1/N:11,12,6,7,8,9,1,3,4,10,2,5,13,14,15,16,17,18/F:m/rA:35cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;s1w3;s4;;s6;s6;s7;s2s8;;s11;t1;s2s9;s3s10;d2;d5;s5s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s15;/rC:-2.1766,-2.6199,0;-1.3907,1.7794,0;-1.9011,-.9099,0;-2.5325,-1.6853,0;-3.5197,-1.5262,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-6.1257,-1.9835,0;-5.1384,-2.1426,0;-1.8208,-3.5544,0;-.484,2.2012,0;-2.2569,.0247,0;-2.1649,2.4123,0;-3.8756,-.5917,0;-4.1512,-2.3017,0;-1.4074,-.9894,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-6.0461,-1.4899,0;-6.2052,-2.4771,0;-6.6193,-1.9039,0;-5.218,-2.6362,0;-5.0589,-1.649,0;-.4781,2.7012,0;-2.7505,.1042,0;

Duplicates ChEBI192670_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p0_t0.sdf

Formula	C₁₂H₁₇N₃O₃
MW	251.28
InChIKey	STXWFRGKRWKVHA-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.93498
PSA	91.22
MR	67.9624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.85589
PM7_Total_Energy_ev	-3148.07657
PM7_Electronic_Energy_ev	-20237.19959
PM7_Dipole_Debye	8.60195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	290.74
PM7_COSMO_Volue_cubic_ang	304.73
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.5510761111729976
OPENEYE_Name	ethyl (~{Z})-2-cyano-3-[[(3~{S})-2-oxoazepan-3-yl]amino]prop-2-enoate
SMILES	C(#N)C(=CNC1C(=O)NCCCC1)C(=O)OCC
Canonical_SMILES	CCOC(=O)/C(=CN[C@H]1CCCCNC1=O)/C#N
InChI	1/C12H17N3O3/c1-2-18-12(17)9(7-13)8-15-10-5-3-4-6-14-11(10)16/h8,10,15H,2-6H2,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C12H17N3O3/c1-2-18-12(17)9(7-13)8-15-10-5-3-4-6-14-11(10)16/h8,10,15H,2-6H2,1H3,(H,14,16)/b9-8-/t10-/m0/s1
AuxInfo	1/1/N:11,12,6,7,8,9,1,3,4,10,2,5,13,14,15,16,17,18/F:m/rA:35cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;s1w3;s4;;s6;s6;s7;s2s8;;s11;t1;s2s9;s3s10;d2;d5;s5s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s14;s15;/rC:-2.1766,-2.6199,0;-1.3907,1.7794,0;-1.9011,-.9099,0;-2.5325,-1.6853,0;-3.5197,-1.5262,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-6.1257,-1.9835,0;-5.1384,-2.1426,0;-1.8208,-3.5544,0;-.484,2.2012,0;-2.2569,.0247,0;-2.1649,2.4123,0;-3.8756,-.5917,0;-4.1512,-2.3017,0;-1.4074,-.9894,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-6.0461,-1.4899,0;-6.2052,-2.4771,0;-6.6193,-1.9039,0;-5.218,-2.6362,0;-5.0589,-1.649,0;-.4781,2.7012,0;-2.7505,.1042,0;
Duplicates	ChEBI192670_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p0_t0.sdf