CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188204 (2530159)

Formula C₁₁H₁₁N₇

MW 241.26

InChIKey LDHMVSFOUTTXPP-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.8149

PSA 85.17

MR 63.9087

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.71981

PM7_Total_Energy_ev -2799.7874

PM7_Electronic_Energy_ev -18432.68997

PM7_Dipole_Debye 7.91561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.907

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 256.02

PM7_COSMO_Volue_cubic_ang 281.41

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.907

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.4885

PM7_Electronigativity_ev 5.4885

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 3.408807542152314

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

SMILES c1ccnc(c1)c2nnnn2Cc3cc([nH]n3)C

Canonical_SMILES Cc1[nH]nc(c1)Cn1nnnc1c1ccccn1

InChI 1/C11H11N7/c1-8-6-9(14-13-8)7-18-11(15-16-17-18)10-4-2-3-5-12-10/h2-6H,7H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H11N7/c1-8-6-9(14-13-8)7-18-11(15-16-17-18)10-4-2-3-5-12-10/h2-6H,7H2,1H3,(H,13,14)

AuxInfo 1/1/N:10,1,2,3,5,4,11,8,7,6,9,12,17,13,14,15,16,18/F:m/rA:29nCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;s6;s8;s7;d5s6;d7;d9;s14;d15;s8s13;s9s11s16;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.9675,-.7779,0;-.8675,1.5027,0;.8675,1.5027,0;3.0544,-.3702,0;3.8592,-1.7735,0;1.735,2.0001,0;4.6007,-2.4444,0;2.8504,.6087,0;0,2.0104,0;2.3798,-1.1089,0;1.8394,2.9947,0;2.8195,3.2005,0;3.3202,2.3329,0;2.8792,-1.9806,0;2.6465,1.5877,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.4011,-.5289,0;-1.3012,1.7514,0;4.2652,-2.8152,0;4.9361,-2.0737,0;4.9714,-2.7799,0;3.3399,.7107,0;2.3609,.5068,0;2.6748,-2.4369,0;

Duplicates CHEMBL5188204

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188204.sdf

Formula	C₁₁H₁₁N₇
MW	241.26
InChIKey	LDHMVSFOUTTXPP-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.8149
PSA	85.17
MR	63.9087
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.71981
PM7_Total_Energy_ev	-2799.7874
PM7_Electronic_Energy_ev	-18432.68997
PM7_Dipole_Debye	7.91561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.907
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	256.02
PM7_COSMO_Volue_cubic_ang	281.41
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.907
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.4885
PM7_Electronigativity_ev	5.4885
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	3.408807542152314
OPENEYE_Name	2-[1-[(5-methyl-1~{H}-pyrazol-3-yl)methyl]tetrazol-5-yl]pyridine
SMILES	c1ccnc(c1)c2nnnn2Cc3cc([nH]n3)C
Canonical_SMILES	Cc1[nH]nc(c1)Cn1nnnc1c1ccccn1
InChI	1/C11H11N7/c1-8-6-9(14-13-8)7-18-11(15-16-17-18)10-4-2-3-5-12-10/h2-6H,7H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H11N7/c1-8-6-9(14-13-8)7-18-11(15-16-17-18)10-4-2-3-5-12-10/h2-6H,7H2,1H3,(H,13,14)
AuxInfo	1/1/N:10,1,2,3,5,4,11,8,7,6,9,12,17,13,14,15,16,18/F:m/rA:29nCCCCCCCCCCCNNNNNNNHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;s6;s8;s7;d5s6;d7;d9;s14;d15;s8s13;s9s11s16;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.9675,-.7779,0;-.8675,1.5027,0;.8675,1.5027,0;3.0544,-.3702,0;3.8592,-1.7735,0;1.735,2.0001,0;4.6007,-2.4444,0;2.8504,.6087,0;0,2.0104,0;2.3798,-1.1089,0;1.8394,2.9947,0;2.8195,3.2005,0;3.3202,2.3329,0;2.8792,-1.9806,0;2.6465,1.5877,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.4011,-.5289,0;-1.3012,1.7514,0;4.2652,-2.8152,0;4.9361,-2.0737,0;4.9714,-2.7799,0;3.3399,.7107,0;2.3609,.5068,0;2.6748,-2.4369,0;
Duplicates	CHEMBL5188204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188204.sdf