CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31766_m1_p0 (9760)

Formula C₈H₁₀ClN₃O

MW 199.64

InChIKey JZXRLKWWVNUZRB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 1.5147

PSA 68.01

MR 49.7576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.26557

PM7_Total_Energy_ev -2238.26444

PM7_Electronic_Energy_ev -11822.85

PM7_Dipole_Debye 2.94447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 224.42

PM7_COSMO_Volue_cubic_ang 227.3

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -5.411

PM7_Electronigativity_ev 5.411

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 3.5575845686512757

OPENEYE_Name ~{N}-(2-aminoethyl)-5-chloro-pyridine-2-carboxamide

SMILES c1cc(ncc1Cl)C(=O)NCCN

Canonical_SMILES NCCNC(=O)c1ccc(cn1)Cl

InChI 1/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)/f/h11H

InChI_3D 1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,13,10,11,9,12/F:m/rA:23nCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;s7;s3d5;s7;s6s8;d6;s4;s1;s2;s3;s7;s7;s8;s8;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.3345,2.4925,0;-3.467,1.995,0;0,2.0104,0;-5.202,2.9899,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-5.6343,2.7386,0;-5.2035,3.4899,0;-2.5981,.9976,0;

Duplicates ChEBI31766_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p0.sdf

Formula	C₈H₁₀ClN₃O
MW	199.64
InChIKey	JZXRLKWWVNUZRB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	1.5147
PSA	68.01
MR	49.7576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.26557
PM7_Total_Energy_ev	-2238.26444
PM7_Electronic_Energy_ev	-11822.85
PM7_Dipole_Debye	2.94447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	224.42
PM7_COSMO_Volue_cubic_ang	227.3
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-5.411
PM7_Electronigativity_ev	5.411
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	3.5575845686512757
OPENEYE_Name	~{N}-(2-aminoethyl)-5-chloro-pyridine-2-carboxamide
SMILES	c1cc(ncc1Cl)C(=O)NCCN
Canonical_SMILES	NCCNC(=O)c1ccc(cn1)Cl
InChI	1/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)/f/h11H
InChI_3D	1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,13,10,11,9,12/F:m/rA:23nCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;s7;s3d5;s7;s6s8;d6;s4;s1;s2;s3;s7;s7;s8;s8;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.3345,2.4925,0;-3.467,1.995,0;0,2.0104,0;-5.202,2.9899,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-5.6343,2.7386,0;-5.2035,3.4899,0;-2.5981,.9976,0;
Duplicates	ChEBI31766_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p0.sdf