CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199982 (2542977)

Formula C₁₃H₁₄N₆

MW 254.29

InChIKey WKNDFYZNPNNGPT-YHMJCDSINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.3437

PSA 72.28

MR 70.1307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.04276

PM7_Total_Energy_ev -2899.90458

PM7_Electronic_Energy_ev -19713.04125

PM7_Dipole_Debye 4.88515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 283.88

PM7_COSMO_Volue_cubic_ang 304.18

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.5719556718649863

OPENEYE_Name 5-benzyl-2-[(5-methyl-1~{H}-pyrazol-3-yl)methyl]tetrazole

SMILES c1ccc(cc1)Cc2nnn(n2)Cc3cc([nH]n3)C

Canonical_SMILES Cc1[nH]nc(c1)Cn1nnc(n1)Cc1ccccc1

InChI 1/C13H14N6/c1-10-7-12(15-14-10)9-19-17-13(16-18-19)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H14N6/c1-10-7-12(15-14-10)9-19-17-13(16-18-19)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,13,9,7,8,10,18,14,15,16,17,19/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s9;s7s10;s8;d8;s10;d10;d15;s9s14;s13s16s17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s18;/rC:-5.8857,5.7578,0;-4.8917,5.8675,0;-6.293,4.8445,0;-4.299,5.0556,0;-5.7003,4.0327,0;;-4.7003,4.1341,0;-.3065,.9518,0;1.0015,0,0;-3.5211,2.5187,0;1.5883,-.8097,0;-4.1107,3.3264,0;-1.2577,1.2604,0;.5008,1.5426,0;-3.8309,1.5679,0;-2.5206,2.5241,0;-3.0196,.9807,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.1805,6.1617,0;-4.69,6.3251,0;-6.7902,4.7919,0;-3.802,5.1105,0;-5.904,3.576,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.7068,3.6212,0;-4.5145,3.0316,0;-1.412,.7848,0;-1.1034,1.736,0;1.789,1.1056,0;

Duplicates CHEMBL5199982

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199982.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199982.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199982.sdf

Formula	C₁₃H₁₄N₆
MW	254.29
InChIKey	WKNDFYZNPNNGPT-YHMJCDSINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.3437
PSA	72.28
MR	70.1307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.04276
PM7_Total_Energy_ev	-2899.90458
PM7_Electronic_Energy_ev	-19713.04125
PM7_Dipole_Debye	4.88515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	283.88
PM7_COSMO_Volue_cubic_ang	304.18
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.5719556718649863
OPENEYE_Name	5-benzyl-2-[(5-methyl-1~{H}-pyrazol-3-yl)methyl]tetrazole
SMILES	c1ccc(cc1)Cc2nnn(n2)Cc3cc([nH]n3)C
Canonical_SMILES	Cc1[nH]nc(c1)Cn1nnc(n1)Cc1ccccc1
InChI	1/C13H14N6/c1-10-7-12(15-14-10)9-19-17-13(16-18-19)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H14N6/c1-10-7-12(15-14-10)9-19-17-13(16-18-19)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,13,9,7,8,10,18,14,15,16,17,19/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s9;s7s10;s8;d8;s10;d10;d15;s9s14;s13s16s17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s18;/rC:-5.8857,5.7578,0;-4.8917,5.8675,0;-6.293,4.8445,0;-4.299,5.0556,0;-5.7003,4.0327,0;;-4.7003,4.1341,0;-.3065,.9518,0;1.0015,0,0;-3.5211,2.5187,0;1.5883,-.8097,0;-4.1107,3.3264,0;-1.2577,1.2604,0;.5008,1.5426,0;-3.8309,1.5679,0;-2.5206,2.5241,0;-3.0196,.9807,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.1805,6.1617,0;-4.69,6.3251,0;-6.7902,4.7919,0;-3.802,5.1105,0;-5.904,3.576,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.7068,3.6212,0;-4.5145,3.0316,0;-1.412,.7848,0;-1.1034,1.736,0;1.789,1.1056,0;
Duplicates	CHEMBL5199982
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199982.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199982.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199982.sdf