CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101571_p7 (1665)

Formula C₁₆H₁₈N₃

MW 252.34

InChIKey ITFNDOCJSLVQKW-UVWSXVJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

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 2.55

logP 3.30068

PSA 44.02

MR 82.7994

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.455

PM7_Total_Energy_ev -2759.31349

PM7_Electronic_Energy_ev -19814.28682

PM7_Dipole_Debye 16.09079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.55

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 295.81

PM7_COSMO_Volue_cubic_ang 322.83

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 11.55

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -7.668

PM7_Electronigativity_ev 7.668

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 7.573187017001546

OPENEYE_Name 3-[(1~{R})-1-ethyl-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)CC

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

InChI 1/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3/p+1/fC16H18N3/h19H/q+1

InChI_3D 1S/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3/p+1

AuxInfo 1/1/N:15,16,12,10,2,3,14,4,1,5,13,6,11,7,8,9,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;t1;s5s9;s13s14s16;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s19;/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;4.2124,-2.1863,0;3.2345,-1.9769,0;4.5255,-3.136,0;2.5629,-2.7248,0;3.8539,-3.884,0;.1458,-4.0634,0;1.1361,-3.9247,0;-1.7306,-1.0025,0;2.6938,1.3169,0;2.8692,-3.6822,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.5464,-1.8142,0;4.8342,-3.5293,0;4.9662,-2.8998,0;2.2553,-2.3306,0;2.1209,-2.9584,0;3.6691,-4.3485,0;4.2788,-4.1475,0;.0765,-3.5682,0;.2151,-4.5585,0;-.3494,-4.1327,0;1.2054,-4.4199,0;1.0668,-3.4296,0;2.8483,1.7924,0;2.8535,-4.1819,0;

Duplicates CHEMBL101571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p7.sdf

Formula	C₁₆H₁₈N₃
MW	252.34
InChIKey	ITFNDOCJSLVQKW-UVWSXVJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
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	2.55
logP	3.30068
PSA	44.02
MR	82.7994
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.455
PM7_Total_Energy_ev	-2759.31349
PM7_Electronic_Energy_ev	-19814.28682
PM7_Dipole_Debye	16.09079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.55
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	295.81
PM7_COSMO_Volue_cubic_ang	322.83
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	11.55
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-7.668
PM7_Electronigativity_ev	7.668
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	7.573187017001546
OPENEYE_Name	3-[(1~{R})-1-ethyl-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)CC
Canonical_SMILES	CC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N
InChI	1/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3/p+1/fC16H18N3/h19H/q+1
InChI_3D	1S/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3/p+1
AuxInfo	1/1/N:15,16,12,10,2,3,14,4,1,5,13,6,11,7,8,9,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;t1;s5s9;s13s14s16;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s19;/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;4.2124,-2.1863,0;3.2345,-1.9769,0;4.5255,-3.136,0;2.5629,-2.7248,0;3.8539,-3.884,0;.1458,-4.0634,0;1.1361,-3.9247,0;-1.7306,-1.0025,0;2.6938,1.3169,0;2.8692,-3.6822,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.5464,-1.8142,0;4.8342,-3.5293,0;4.9662,-2.8998,0;2.2553,-2.3306,0;2.1209,-2.9584,0;3.6691,-4.3485,0;4.2788,-4.1475,0;.0765,-3.5682,0;.2151,-4.5585,0;-.3494,-4.1327,0;1.2054,-4.4199,0;1.0668,-3.4296,0;2.8483,1.7924,0;2.8535,-4.1819,0;
Duplicates	CHEMBL101571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p7.sdf