CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187274_p0 (2529170)

Formula C₁₂H₁₃N₃

MW 199.25

InChIKey ZLGHBHCWTWHPLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.0512

PSA 40.71

MR 63.3654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.21137

PM7_Total_Energy_ev -2207.16332

PM7_Electronic_Energy_ev -13665.26888

PM7_Dipole_Debye 4.02567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 232.42

PM7_COSMO_Volue_cubic_ang 243.33

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.506504868549172

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

SMILES c1cnccc1c2cc3c([nH]2)CCNC3

Canonical_SMILES n1ccc(cc1)c1cc2c([nH]1)CCNC2

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

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

AuxInfo 1/0/N:1,2,11,4,5,12,3,10,6,7,9,8,13,15,14/E:(1,2)(4,5)/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/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;/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;-.4327,-1.2564,0;

Duplicates CHEMBL5187274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p0.sdf

Formula	C₁₂H₁₃N₃
MW	199.25
InChIKey	ZLGHBHCWTWHPLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.0512
PSA	40.71
MR	63.3654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.21137
PM7_Total_Energy_ev	-2207.16332
PM7_Electronic_Energy_ev	-13665.26888
PM7_Dipole_Debye	4.02567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	232.42
PM7_COSMO_Volue_cubic_ang	243.33
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.506504868549172
OPENEYE_Name	2-(4-pyridyl)-4,5,6,7-tetrahydro-1~{H}-pyrrolo[3,2-c]pyridine
SMILES	c1cnccc1c2cc3c([nH]2)CCNC3
Canonical_SMILES	n1ccc(cc1)c1cc2c([nH]1)CCNC2
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
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
AuxInfo	1/0/N:1,2,11,4,5,12,3,10,6,7,9,8,13,15,14/E:(1,2)(4,5)/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/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;/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;-.4327,-1.2564,0;
Duplicates	CHEMBL5187274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187274_p0.sdf