CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188616 (102922)

Formula C₁₅H₁₂ClN₃

MW 269.73

InChIKey JYRPSSHLWQDHPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.54748

PSA 49.57

MR 74.625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.91667

PM7_Total_Energy_ev -2829.15436

PM7_Electronic_Energy_ev -19367.43584

PM7_Dipole_Debye 6.5815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 277.52

PM7_COSMO_Volue_cubic_ang 312.65

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -5.65

PM7_Electronigativity_ev 5.65

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 3.6234392735527807

OPENEYE_Name 2-chloro-4-(3-pyridyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

SMILES C(#N)c1c(c2c(nc1Cl)CCCC2)c3cccnc3

Canonical_SMILES N#Cc1c(Cl)nc2c(c1c1cccnc1)CCCC2

InChI 1/C15H12ClN3/c16-15-12(8-17)14(10-4-3-7-18-9-10)11-5-1-2-6-13(11)19-15/h3-4,7,9H,1-2,5-6H2

InChI_3D 1S/C15H12ClN3/c16-15-12(8-17)14(10-4-3-7-18-9-10)11-5-1-2-6-13(11)19-15/h3-4,7,9H,1-2,5-6H2

AuxInfo 1/0/N:14,15,2,3,12,13,4,1,5,7,9,6,10,8,11,19,16,17,18/rA:31nCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHH/rB:;d2;s2;;s1;s3d5;d6s7;s8;d9;s6;s9;s10;s12;s13s14;t1;d4s5;s10d11;s11;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;/rC:4.3437,-.5122,0;3.4554,-3.7614,0;3.4567,-2.7614,0;2.5828,-4.2604,0;1.7215,-2.7543,0;3.4805,-.0073,0;2.5941,-2.2553,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;5.2069,-1.017,0;1.7115,-3.7594,0;2.6125,1.5125,0;4.3535,1.4968,0;3.8878,-4.0125,0;3.8907,-2.5132,0;2.5823,-4.7604,0;1.2903,-2.5012,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;

Duplicates ChEBI188616

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188616.sdf

Formula	C₁₅H₁₂ClN₃
MW	269.73
InChIKey	JYRPSSHLWQDHPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.54748
PSA	49.57
MR	74.625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.91667
PM7_Total_Energy_ev	-2829.15436
PM7_Electronic_Energy_ev	-19367.43584
PM7_Dipole_Debye	6.5815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	277.52
PM7_COSMO_Volue_cubic_ang	312.65
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-5.65
PM7_Electronigativity_ev	5.65
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	3.6234392735527807
OPENEYE_Name	2-chloro-4-(3-pyridyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES	C(#N)c1c(c2c(nc1Cl)CCCC2)c3cccnc3
Canonical_SMILES	N#Cc1c(Cl)nc2c(c1c1cccnc1)CCCC2
InChI	1/C15H12ClN3/c16-15-12(8-17)14(10-4-3-7-18-9-10)11-5-1-2-6-13(11)19-15/h3-4,7,9H,1-2,5-6H2
InChI_3D	1S/C15H12ClN3/c16-15-12(8-17)14(10-4-3-7-18-9-10)11-5-1-2-6-13(11)19-15/h3-4,7,9H,1-2,5-6H2
AuxInfo	1/0/N:14,15,2,3,12,13,4,1,5,7,9,6,10,8,11,19,16,17,18/rA:31nCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHH/rB:;d2;s2;;s1;s3d5;d6s7;s8;d9;s6;s9;s10;s12;s13s14;t1;d4s5;s10d11;s11;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;/rC:4.3437,-.5122,0;3.4554,-3.7614,0;3.4567,-2.7614,0;2.5828,-4.2604,0;1.7215,-2.7543,0;3.4805,-.0073,0;2.5941,-2.2553,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;5.2069,-1.017,0;1.7115,-3.7594,0;2.6125,1.5125,0;4.3535,1.4968,0;3.8878,-4.0125,0;3.8907,-2.5132,0;2.5823,-4.7604,0;1.2903,-2.5012,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;
Duplicates	ChEBI188616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188616.sdf