CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31766_m1_p7 (9761)

Formula C₈H₁₁ClN₃O

MW 200.65

InChIKey JZXRLKWWVNUZRB-YOFYEPIWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.0976

PSA 69.63

MR 51.0153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.14226

PM7_Total_Energy_ev -2245.43881

PM7_Electronic_Energy_ev -12311.4348

PM7_Dipole_Debye 15.92383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.961

PM7_LUMO_Energy_ev -4.267

PM7_COSMO_Area_square_ang 220.64

PM7_COSMO_Volue_cubic_ang 224.6

PM7_Electron_Affinity_ev 4.267

PM7_Ionization_Energy_ev 12.961

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -8.614

PM7_Electronigativity_ev 8.614

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 8.534736139866574

OPENEYE_Name 2-[(5-chloropyridine-2-carbonyl)amino]ethylammonium

SMILES c1cc(ncc1Cl)C(=O)NCC[NH3+]

Canonical_SMILES [NH3+]CCNC(=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)/p+1/fC8H11ClN3O/h10-11H/q+1

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)/p+1

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,13,10,11,9,12/F:m/rA:24nCCCCCCCCNN+NOClHHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;s7;s3d5;s7;s6s8;d6;s4;s1;s2;s3;s7;s7;s8;s8;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.4729,3.995,0;-2.6054,3.4976,0;0,2.0104,0;-4.3404,4.4925,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-1.3057,3.2514,0;-4.7742,4.7412,0;

Duplicates ChEBI31766_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p7.sdf

Formula	C₈H₁₁ClN₃O
MW	200.65
InChIKey	JZXRLKWWVNUZRB-YOFYEPIWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.0976
PSA	69.63
MR	51.0153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.14226
PM7_Total_Energy_ev	-2245.43881
PM7_Electronic_Energy_ev	-12311.4348
PM7_Dipole_Debye	15.92383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.961
PM7_LUMO_Energy_ev	-4.267
PM7_COSMO_Area_square_ang	220.64
PM7_COSMO_Volue_cubic_ang	224.6
PM7_Electron_Affinity_ev	4.267
PM7_Ionization_Energy_ev	12.961
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-8.614
PM7_Electronigativity_ev	8.614
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	8.534736139866574
OPENEYE_Name	2-[(5-chloropyridine-2-carbonyl)amino]ethylammonium
SMILES	c1cc(ncc1Cl)C(=O)NCC[NH3+]
Canonical_SMILES	[NH3+]CCNC(=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)/p+1/fC8H11ClN3O/h10-11H/q+1
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)/p+1
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,13,10,11,9,12/F:m/rA:24nCCCCCCCCNN+NOClHHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;s7;s3d5;s7;s6s8;d6;s4;s1;s2;s3;s7;s7;s8;s8;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.4729,3.995,0;-2.6054,3.4976,0;0,2.0104,0;-4.3404,4.4925,0;-1.7379,3.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-1.3057,3.2514,0;-4.7742,4.7412,0;
Duplicates	ChEBI31766_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31766_m1_p7.sdf