CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112178_t0 (13328)

Formula C₁₂H₁₃N₇

MW 255.28

InChIKey ICSRLMNJSRCVIA-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.113

PSA 84.31

MR 69.8994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.14666

PM7_Total_Energy_ev -2949.89481

PM7_Electronic_Energy_ev -20031.80202

PM7_Dipole_Debye 11.32883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 273.28

PM7_COSMO_Volue_cubic_ang 299.17

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.5870256286266926

OPENEYE_Name ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-1-phenyl-tetrazol-5-amine

SMILES c1ccc(cc1)n2c(nnn2)NCCc3c[nH]cn3

Canonical_SMILES c1ccc(cc1)n1nnnc1NCCc1c[nH]cn1

InChI 1/C12H13N7/c1-2-4-11(5-3-1)19-12(16-17-18-19)14-7-6-10-8-13-9-15-10/h1-5,8-9H,6-7H2,(H,13,15)(H,14,16,18)/f/h13-14H

InChI_3D 1S/C12H13N7/c1-2-4-11(5-3-1)19-12(16-17-18-19)14-7-6-10-8-13-9-15-10/h1-5,8-9H,6-7H2,(H,13,15)(H,14,16,18)

AuxInfo 1/1/N:1,2,3,4,5,11,12,6,7,9,8,10,17,19,13,14,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s9;s11;d7s9;d10;s14;d15;s6s7;s8s10s16;s10s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s17;s19;/rC:-2.4974,-6.9602,0;-3.4493,-6.6537,0;-1.7521,-6.2934,0;-3.658,-5.6704,0;-1.9609,-5.3101,0;;1.6196,0,0;-2.9149,-4.9936,0;.3065,-.9519,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;-2.9506,-2.4025,0;-3.9306,-2.609,0;-4.0395,-3.6047,0;.8072,.5907,0;-3.1226,-4.0154,0;-1.4601,-3.3766,0;-2.3935,-7.4493,0;-3.8204,-6.9887,0;-1.2768,-6.4487,0;-4.134,-5.5172,0;-1.5882,-4.9767,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;

Duplicates CHEMBL112178_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t0.sdf

Formula	C₁₂H₁₃N₇
MW	255.28
InChIKey	ICSRLMNJSRCVIA-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.113
PSA	84.31
MR	69.8994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.14666
PM7_Total_Energy_ev	-2949.89481
PM7_Electronic_Energy_ev	-20031.80202
PM7_Dipole_Debye	11.32883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	273.28
PM7_COSMO_Volue_cubic_ang	299.17
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.5870256286266926
OPENEYE_Name	~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-1-phenyl-tetrazol-5-amine
SMILES	c1ccc(cc1)n2c(nnn2)NCCc3c[nH]cn3
Canonical_SMILES	c1ccc(cc1)n1nnnc1NCCc1c[nH]cn1
InChI	1/C12H13N7/c1-2-4-11(5-3-1)19-12(16-17-18-19)14-7-6-10-8-13-9-15-10/h1-5,8-9H,6-7H2,(H,13,15)(H,14,16,18)/f/h13-14H
InChI_3D	1S/C12H13N7/c1-2-4-11(5-3-1)19-12(16-17-18-19)14-7-6-10-8-13-9-15-10/h1-5,8-9H,6-7H2,(H,13,15)(H,14,16,18)
AuxInfo	1/1/N:1,2,3,4,5,11,12,6,7,9,8,10,17,19,13,14,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s9;s11;d7s9;d10;s14;d15;s6s7;s8s10s16;s10s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s17;s19;/rC:-2.4974,-6.9602,0;-3.4493,-6.6537,0;-1.7521,-6.2934,0;-3.658,-5.6704,0;-1.9609,-5.3101,0;;1.6196,0,0;-2.9149,-4.9936,0;.3065,-.9519,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;-2.9506,-2.4025,0;-3.9306,-2.609,0;-4.0395,-3.6047,0;.8072,.5907,0;-3.1226,-4.0154,0;-1.4601,-3.3766,0;-2.3935,-7.4493,0;-3.8204,-6.9887,0;-1.2768,-6.4487,0;-4.134,-5.5172,0;-1.5882,-4.9767,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;
Duplicates	CHEMBL112178_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t0.sdf