CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100240_p7 (261)

Formula C₁₇H₂₀N₃

MW 266.37

InChIKey GYKLLBCVDGYMIW-ODPFWPRYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.69078

PSA 44.02

MR 87.6064

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.24217

PM7_Total_Energy_ev -2909.27891

PM7_Electronic_Energy_ev -21411.3078

PM7_Dipole_Debye 14.75924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -3.743

PM7_COSMO_Area_square_ang 315.78

PM7_COSMO_Volue_cubic_ang 345.24

PM7_Electron_Affinity_ev 3.743

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -7.637

PM7_Electronigativity_ev 7.637

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 7.4889277092963535

OPENEYE_Name 3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carbonitrile

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCC[NH+](C3)CCC

Canonical_SMILES CCC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N

InChI 1/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3/p+1/fC17H20N3/h20H/q+1

InChI_3D 1S/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3/p+1

AuxInfo 1/1/N:15,16,12,10,2,3,17,14,4,1,5,13,6,11,7,8,9,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;s16;t1;s5s9;s13s14s17;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;

Duplicates CHEMBL100240_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p7.sdf

Formula	C₁₇H₂₀N₃
MW	266.37
InChIKey	GYKLLBCVDGYMIW-ODPFWPRYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.69078
PSA	44.02
MR	87.6064
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.24217
PM7_Total_Energy_ev	-2909.27891
PM7_Electronic_Energy_ev	-21411.3078
PM7_Dipole_Debye	14.75924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-3.743
PM7_COSMO_Area_square_ang	315.78
PM7_COSMO_Volue_cubic_ang	345.24
PM7_Electron_Affinity_ev	3.743
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-7.637
PM7_Electronigativity_ev	7.637
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	7.4889277092963535
OPENEYE_Name	3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCC[NH+](C3)CCC
Canonical_SMILES	CCC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N
InChI	1/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3/p+1/fC17H20N3/h20H/q+1
InChI_3D	1S/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3/p+1
AuxInfo	1/1/N:15,16,12,10,2,3,17,14,4,1,5,13,6,11,7,8,9,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;s16;t1;s5s9;s13s14s17;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;
Duplicates	CHEMBL100240_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p7.sdf