CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192670_s0_p7_t0 (106240)

Formula C₁₂H₁₈N₃O₃

MW 252.29

InChIKey STXWFRGKRWKVHA-QZOXZGIWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP -0.48212

PSA 95.8

MR 69.2201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.83948

PM7_Total_Energy_ev -3154.27786

PM7_Electronic_Energy_ev -21007.78305

PM7_Dipole_Debye 4.38145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.605

PM7_LUMO_Energy_ev -5.754

PM7_COSMO_Area_square_ang 287.26

PM7_COSMO_Volue_cubic_ang 307.5

PM7_Electron_Affinity_ev 5.754

PM7_Ionization_Energy_ev 13.605

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -9.6795

PM7_Electronigativity_ev 9.6795

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 11.933858139090562

OPENEYE_Name [(~{Z})-2-cyano-3-ethoxy-3-oxo-prop-1-enyl]-[(3~{S})-2-oxoazepan-3-yl]ammonium

SMILES C(#N)C(=C[NH2+]C1C(=O)NCCCC1)C(=O)OCC

Canonical_SMILES CCOC(=O)/C(=C[NH2+][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)/p+1/fC12H18N3O3/h14-15H/q+1

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)/p+1/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:36cCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHH/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;s15;/rC:-4.1861,.1343,0;-1.3907,1.7794,0;-3.4182,1.6868,0;-4.2503,1.1323,0;-5.1467,1.5756,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-7.0036,3.4603,0;-6.1072,3.0169,0;-4.1219,-.8636,0;-.484,2.2012,0;-2.5218,1.2435,0;-2.1649,2.4123,0;-5.9788,1.021,0;-5.2109,2.5736,0;-3.4503,2.1858,0;.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;-1.9412,.4124,0;-7.2252,3.0121,0;-6.7819,3.9085,0;-7.4517,3.682,0;-5.8855,3.4651,0;-6.3289,2.5687,0;-.4781,2.7012,0;-2.3002,1.6916,0;-2.7435,.7953,0;

Duplicates ChEBI192670_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p7_t0.sdf

Formula	C₁₂H₁₈N₃O₃
MW	252.29
InChIKey	STXWFRGKRWKVHA-QZOXZGIWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	-0.48212
PSA	95.8
MR	69.2201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.83948
PM7_Total_Energy_ev	-3154.27786
PM7_Electronic_Energy_ev	-21007.78305
PM7_Dipole_Debye	4.38145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.605
PM7_LUMO_Energy_ev	-5.754
PM7_COSMO_Area_square_ang	287.26
PM7_COSMO_Volue_cubic_ang	307.5
PM7_Electron_Affinity_ev	5.754
PM7_Ionization_Energy_ev	13.605
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-9.6795
PM7_Electronigativity_ev	9.6795
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	11.933858139090562
OPENEYE_Name	[(~{Z})-2-cyano-3-ethoxy-3-oxo-prop-1-enyl]-[(3~{S})-2-oxoazepan-3-yl]ammonium
SMILES	C(#N)C(=C[NH2+]C1C(=O)NCCCC1)C(=O)OCC
Canonical_SMILES	CCOC(=O)/C(=C[NH2+][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)/p+1/fC12H18N3O3/h14-15H/q+1
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)/p+1/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:36cCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHH/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;s15;/rC:-4.1861,.1343,0;-1.3907,1.7794,0;-3.4182,1.6868,0;-4.2503,1.1323,0;-5.1467,1.5756,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-7.0036,3.4603,0;-6.1072,3.0169,0;-4.1219,-.8636,0;-.484,2.2012,0;-2.5218,1.2435,0;-2.1649,2.4123,0;-5.9788,1.021,0;-5.2109,2.5736,0;-3.4503,2.1858,0;.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;-1.9412,.4124,0;-7.2252,3.0121,0;-6.7819,3.9085,0;-7.4517,3.682,0;-5.8855,3.4651,0;-6.3289,2.5687,0;-.4781,2.7012,0;-2.3002,1.6916,0;-2.7435,.7953,0;
Duplicates	ChEBI192670_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192670_s0_p7_t0.sdf