CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4803_p7 (1973)

Formula C₁₁H₁₄ClN₂

MW 209.7

InChIKey NLPRAJRHRHZCQQ-NBVLIJGFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.8859

PSA 29.5

MR 61.6994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.32466

PM7_Total_Energy_ev -2172.17815

PM7_Electronic_Energy_ev -13718.76726

PM7_Dipole_Debye 17.531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.727

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 226.32

PM7_COSMO_Volue_cubic_ang 247.25

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 12.727

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -8.246

PM7_Electronigativity_ev 8.246

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 7.5872033028341885

OPENEYE_Name (1~{S},2~{R},4~{R})-2-(6-chloro-3-pyridyl)-7-azoniabicyclo[2.2.1]heptane

SMILES c1cc(ncc1C2CC3CCC2[NH2+]3)Cl

Canonical_SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2[NH2+][C@H]1CC2

InChI 1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/fC11H14ClN2/h14H/q+1

InChI_3D 1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/t8-,9-,10+/m1/s1

AuxInfo 1/1/N:1,6,7,2,8,3,4,10,9,11,5,14,12,13/F:m/rA:28cCCCCCCCCCCCNN+ClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s4s8;s6s8;s7s9;s3d5;s10s11;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;/rC:-3.8216,-.2292,0;-4.8053,-.409,0;-4.1288,1.4785,0;-3.48,.7107,0;-5.454,.3588,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-5.1191,1.3065,0;-.4473,.4988,0;-6.4377,.1788,0;-3.4989,-.6111,0;-4.974,-.8797,0;-3.958,1.9485,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;-.0511,.8038,0;-.0506,.1945,0;

Duplicates ChEBI4803_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4803_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4803_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4803_p7.sdf

Formula	C₁₁H₁₄ClN₂
MW	209.7
InChIKey	NLPRAJRHRHZCQQ-NBVLIJGFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.8859
PSA	29.5
MR	61.6994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.32466
PM7_Total_Energy_ev	-2172.17815
PM7_Electronic_Energy_ev	-13718.76726
PM7_Dipole_Debye	17.531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.727
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	226.32
PM7_COSMO_Volue_cubic_ang	247.25
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	12.727
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-8.246
PM7_Electronigativity_ev	8.246
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	7.5872033028341885
OPENEYE_Name	(1~{S},2~{R},4~{R})-2-(6-chloro-3-pyridyl)-7-azoniabicyclo[2.2.1]heptane
SMILES	c1cc(ncc1C2CC3CCC2[NH2+]3)Cl
Canonical_SMILES	Clc1ccc(cn1)[C@H]1C[C@@H]2[NH2+][C@H]1CC2
InChI	1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/fC11H14ClN2/h14H/q+1
InChI_3D	1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/t8-,9-,10+/m1/s1
AuxInfo	1/1/N:1,6,7,2,8,3,4,10,9,11,5,14,12,13/F:m/rA:28cCCCCCCCCCCCNN+ClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s4s8;s6s8;s7s9;s3d5;s10s11;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;/rC:-3.8216,-.2292,0;-4.8053,-.409,0;-4.1288,1.4785,0;-3.48,.7107,0;-5.454,.3588,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-5.1191,1.3065,0;-.4473,.4988,0;-6.4377,.1788,0;-3.4989,-.6111,0;-4.974,-.8797,0;-3.958,1.9485,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;-.0511,.8038,0;-.0506,.1945,0;
Duplicates	ChEBI4803_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4803_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4803_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4803_p7.sdf