CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103675_p7 (3782)

Formula C₁₇H₁₆ClN₂

MW 283.78

InChIKey UBBLKFCVKXJBRH-ZHBOIHNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.5534

PSA 26.17

MR 86.2474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.87765

PM7_Total_Energy_ev -2936.72282

PM7_Electronic_Energy_ev -21075.183

PM7_Dipole_Debye 3.64822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.44

PM7_LUMO_Energy_ev -5.071

PM7_COSMO_Area_square_ang 304.92

PM7_COSMO_Volue_cubic_ang 340.18

PM7_Electron_Affinity_ev 5.071

PM7_Ionization_Energy_ev 12.44

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -8.7555

PM7_Electronigativity_ev 8.7555

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 10.402874236667119

OPENEYE_Name 7-chloro-~{N}-[(1~{S})-1-phenylethyl]quinolin-1-ium-4-amine

SMILES c1ccc(cc1)C(C)Nc2cc[nH+]c3c2ccc(c3)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH+]ccc2N[C@H](c1ccccc1)C

InChI 1/C17H15ClN2/c1-12(13-5-3-2-4-6-13)20-16-9-10-19-17-11-14(18)7-8-15(16)17/h2-12H,1H3,(H,19,20)/p+1/fC17H16ClN2/h19-20H/q+1

InChI_3D 1S/C17H15ClN2/c1-12(13-5-3-2-4-6-13)20-16-9-10-19-17-11-14(18)7-8-15(16)17/h2-12H,1H3,(H,19,20)/p+1/t12-/m0/s1

AuxInfo 1/1/N:16,1,2,3,5,6,7,4,8,10,9,17,12,15,11,14,13,20,18,19/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;d5s6;s9s11;s8d11;s7d9;;s12s16;s10d13;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s19;s18;/rC:6.7076,-3.9084,0;5.8402,-4.4061,0;6.7161,-2.9084,0;.8707,-.4993,0;4.9725,-3.8987,0;5.8484,-2.401,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9722,-2.8935,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;2.9567,-2.8733,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;7.1392,-4.1608,0;5.8382,-4.9061,0;7.1509,-2.6615,0;.8712,-.9993,0;4.5388,-4.1476,0;5.8526,-1.901,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.3883,-3.1257,0;2.5251,-2.6209,0;2.7043,-3.3049,0;3.714,-1.5785,0;2.1639,-1.7529,0;2.614,2.0125,0;

Duplicates CHEMBL103675_p7;CHEMBL1812337_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103675_p7.sdf

Formula	C₁₇H₁₆ClN₂
MW	283.78
InChIKey	UBBLKFCVKXJBRH-ZHBOIHNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.5534
PSA	26.17
MR	86.2474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.87765
PM7_Total_Energy_ev	-2936.72282
PM7_Electronic_Energy_ev	-21075.183
PM7_Dipole_Debye	3.64822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.44
PM7_LUMO_Energy_ev	-5.071
PM7_COSMO_Area_square_ang	304.92
PM7_COSMO_Volue_cubic_ang	340.18
PM7_Electron_Affinity_ev	5.071
PM7_Ionization_Energy_ev	12.44
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-8.7555
PM7_Electronigativity_ev	8.7555
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	10.402874236667119
OPENEYE_Name	7-chloro-~{N}-[(1~{S})-1-phenylethyl]quinolin-1-ium-4-amine
SMILES	c1ccc(cc1)C(C)Nc2cc[nH+]c3c2ccc(c3)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH+]ccc2N[C@H](c1ccccc1)C
InChI	1/C17H15ClN2/c1-12(13-5-3-2-4-6-13)20-16-9-10-19-17-11-14(18)7-8-15(16)17/h2-12H,1H3,(H,19,20)/p+1/fC17H16ClN2/h19-20H/q+1
InChI_3D	1S/C17H15ClN2/c1-12(13-5-3-2-4-6-13)20-16-9-10-19-17-11-14(18)7-8-15(16)17/h2-12H,1H3,(H,19,20)/p+1/t12-/m0/s1
AuxInfo	1/1/N:16,1,2,3,5,6,7,4,8,10,9,17,12,15,11,14,13,20,18,19/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;d5s6;s9s11;s8d11;s7d9;;s12s16;s10d13;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s19;s18;/rC:6.7076,-3.9084,0;5.8402,-4.4061,0;6.7161,-2.9084,0;.8707,-.4993,0;4.9725,-3.8987,0;5.8484,-2.401,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9722,-2.8935,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;2.9567,-2.8733,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8675,1.5063,0;7.1392,-4.1608,0;5.8382,-4.9061,0;7.1509,-2.6615,0;.8712,-.9993,0;4.5388,-4.1476,0;5.8526,-1.901,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.3883,-3.1257,0;2.5251,-2.6209,0;2.7043,-3.3049,0;3.714,-1.5785,0;2.1639,-1.7529,0;2.614,2.0125,0;
Duplicates	CHEMBL103675_p7;CHEMBL1812337_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103675_p7.sdf