CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112178_t1 (13329)

Formula C₁₂H₁₃N₇

MW 255.28

InChIKey ICSRLMNJSRCVIA-VPQZEOPVNA-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 0.77

logP 1.113

PSA 84.31

MR 69.8994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.41001

PM7_Total_Energy_ev -2949.75864

PM7_Electronic_Energy_ev -20033.47378

PM7_Dipole_Debye 8.11612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 273.13

PM7_COSMO_Volue_cubic_ang 303.75

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.9093795126891457

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

SMILES c1ccc(cc1)n2c(nnn2)NCCc3cnc[nH]3

Canonical_SMILES c1ccc(cc1)n1nnnc1NCCc1cnc[nH]1

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/h14-15H

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;s7s9;d10;s14;d15;s6d7;s8s10s16;s10s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s19;/rC:-6.8885,1.7506,0;-6.8929,2.7506,0;-6.0232,1.2494,0;-6.0231,3.2545,0;-5.1534,1.7532,0;;1.3131,.9519,0;-5.149,2.7584,0;-.3065,.9519,0;-3.3683,2.8559,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;-2.6972,3.5973,0;-3.1979,4.4646,0;-4.1781,4.2587,0;1.0014,0,0;-4.2837,3.2597,0;-3.16,1.8779,0;-7.3212,1.5,0;-7.3267,2.9994,0;-6.0232,.7494,0;-6.0253,3.7545,0;-4.7208,1.5026,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.5315,1.5431,0;

Duplicates CHEMBL112178_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t1.sdf

Formula	C₁₂H₁₃N₇
MW	255.28
InChIKey	ICSRLMNJSRCVIA-VPQZEOPVNA-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	0.77
logP	1.113
PSA	84.31
MR	69.8994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.41001
PM7_Total_Energy_ev	-2949.75864
PM7_Electronic_Energy_ev	-20033.47378
PM7_Dipole_Debye	8.11612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	273.13
PM7_COSMO_Volue_cubic_ang	303.75
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.9093795126891457
OPENEYE_Name	~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-1-phenyl-tetrazol-5-amine
SMILES	c1ccc(cc1)n2c(nnn2)NCCc3cnc[nH]3
Canonical_SMILES	c1ccc(cc1)n1nnnc1NCCc1cnc[nH]1
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/h14-15H
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;s7s9;d10;s14;d15;s6d7;s8s10s16;s10s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s19;/rC:-6.8885,1.7506,0;-6.8929,2.7506,0;-6.0232,1.2494,0;-6.0231,3.2545,0;-5.1534,1.7532,0;;1.3131,.9519,0;-5.149,2.7584,0;-.3065,.9519,0;-3.3683,2.8559,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;-2.6972,3.5973,0;-3.1979,4.4646,0;-4.1781,4.2587,0;1.0014,0,0;-4.2837,3.2597,0;-3.16,1.8779,0;-7.3212,1.5,0;-7.3267,2.9994,0;-6.0232,.7494,0;-6.0253,3.7545,0;-4.7208,1.5026,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.5315,1.5431,0;
Duplicates	CHEMBL112178_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112178_t1.sdf