CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187274_p7 (2529171)

Formula C₁₂H₁₄N₃

MW 200.26

InChIKey ZLGHBHCWTWHPLR-HCBJTMECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.2654

PSA 45.29

MR 64.3281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.51304

PM7_Total_Energy_ev -2214.35771

PM7_Electronic_Energy_ev -13961.5163

PM7_Dipole_Debye 18.19396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.238

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 235.16

PM7_COSMO_Volue_cubic_ang 246.75

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 12.238

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -8.0495

PM7_Electronigativity_ev 8.0495

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 7.734803658827743

OPENEYE_Name 2-(4-pyridyl)-4,5,6,7-tetrahydro-1~{H}-pyrrolo[3,2-c]pyridin-5-ium

SMILES c1cnccc1c2cc3c([nH]2)CC[NH2+]C3

Canonical_SMILES n1ccc(cc1)c1cc2c([nH]1)CC[NH2+]C2

InChI 1/C12H13N3/c1-4-13-5-2-9(1)12-7-10-8-14-6-3-11(10)15-12/h1-2,4-5,7,14-15H,3,6,8H2/p+1/fC12H14N3/h14H/q+1

InChI_3D 1S/C12H13N3/c1-4-13-5-2-9(1)12-7-10-8-14-6-3-11(10)15-12/h1-2,4-5,7,14-15H,3,6,8H2/p+1

AuxInfo 1/1/N:1,2,11,4,5,12,3,10,6,7,9,8,13,15,14/E:(1,2)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;;d1;s2;s1d2;s3;d3s6;d7;s7;s9;s11;s4d5;s8s9;s10s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s14;s15;s15;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;6.2962,-.5034,0;2.6938,.311,0;0,-1.0058,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;6.0373,-1.8047,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.8483,.7865,0;-.1701,-1.476,0;-.4925,-.9194,0;

Duplicates CHEMBL5187274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p7.sdf

Formula	C₁₂H₁₄N₃
MW	200.26
InChIKey	ZLGHBHCWTWHPLR-HCBJTMECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.2654
PSA	45.29
MR	64.3281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.51304
PM7_Total_Energy_ev	-2214.35771
PM7_Electronic_Energy_ev	-13961.5163
PM7_Dipole_Debye	18.19396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.238
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	235.16
PM7_COSMO_Volue_cubic_ang	246.75
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	12.238
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-8.0495
PM7_Electronigativity_ev	8.0495
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	7.734803658827743
OPENEYE_Name	2-(4-pyridyl)-4,5,6,7-tetrahydro-1~{H}-pyrrolo[3,2-c]pyridin-5-ium
SMILES	c1cnccc1c2cc3c([nH]2)CC[NH2+]C3
Canonical_SMILES	n1ccc(cc1)c1cc2c([nH]1)CC[NH2+]C2
InChI	1/C12H13N3/c1-4-13-5-2-9(1)12-7-10-8-14-6-3-11(10)15-12/h1-2,4-5,7,14-15H,3,6,8H2/p+1/fC12H14N3/h14H/q+1
InChI_3D	1S/C12H13N3/c1-4-13-5-2-9(1)12-7-10-8-14-6-3-11(10)15-12/h1-2,4-5,7,14-15H,3,6,8H2/p+1
AuxInfo	1/1/N:1,2,11,4,5,12,3,10,6,7,9,8,13,15,14/E:(1,2)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;;d1;s2;s1d2;s3;d3s6;d7;s7;s9;s11;s4d5;s8s9;s10s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s14;s15;s15;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;.868,.5079,0;;6.2962,-.5034,0;2.6938,.311,0;0,-1.0058,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;6.0373,-1.8047,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.8483,.7865,0;-.1701,-1.476,0;-.4925,-.9194,0;
Duplicates	CHEMBL5187274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p7.sdf