CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07824_t0 (7317)

Formula C₇H₁₀N₆O

MW 194.2

InChIKey WAVWUEFMWJZZFB-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

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 1.57

logP -0.4505

PSA 92.25

MR 48.8644

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.01941

PM7_Total_Energy_ev -2403.73908

PM7_Electronic_Energy_ev -13756.53927

PM7_Dipole_Debye 10.27392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 215.6

PM7_COSMO_Volue_cubic_ang 222.75

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 3.1308247229174113

OPENEYE_Name 4-ethyl-5-methyl-2-(1~{H}-tetrazol-5-yl)-1~{H}-pyrazol-3-one

SMILES c1(nnn[nH]1)n2c(=O)c(c([nH]2)C)CC

Canonical_SMILES CCc1c(C)[nH]n(c1=O)c1nnn[nH]1

InChI 1/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)/f/h8H

InChI_3D 1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)

AuxInfo 1/1/N:6,5,7,3,2,4,1,8,11,12,9,10,13,14/E:(8,9)(11,12)/F:6,5,7,3,2,4,1,11,8,12,10,9,13,14/rA:24nCCCCCCCNNNNNNOHHHHHHHHHH/rB:;d2;s2;s3;;s2s6;d1;s8;d9;s1s10;s3;s1s4s12;d4;s5;s5;s5;s6;s6;s6;s7;s7;s11;s12;/rC:;-2.573,.3058,0;-2.2654,1.2589,0;-1.7614,-.2782,0;-2.8558,2.0661,0;-4.4731,-.3184,0;-3.5231,-.0063,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.2639,1.2633,0;-.9512,.3086,0;-1.7598,-1.2782,0;-2.4522,2.3612,0;-3.2594,1.7709,0;-3.151,2.4696,0;-4.6292,.1566,0;-4.3171,-.7935,0;-4.9481,-.4745,0;-3.6791,.4687,0;-3.367,-.4813,0;.8065,1.0909,0;-.9713,1.6688,0;

Duplicates DB07824_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07824_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07824_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07824_t0.sdf

Formula	C₇H₁₀N₆O
MW	194.2
InChIKey	WAVWUEFMWJZZFB-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
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	1.57
logP	-0.4505
PSA	92.25
MR	48.8644
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.01941
PM7_Total_Energy_ev	-2403.73908
PM7_Electronic_Energy_ev	-13756.53927
PM7_Dipole_Debye	10.27392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	215.6
PM7_COSMO_Volue_cubic_ang	222.75
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	3.1308247229174113
OPENEYE_Name	4-ethyl-5-methyl-2-(1~{H}-tetrazol-5-yl)-1~{H}-pyrazol-3-one
SMILES	c1(nnn[nH]1)n2c(=O)c(c([nH]2)C)CC
Canonical_SMILES	CCc1c(C)[nH]n(c1=O)c1nnn[nH]1
InChI	1/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)/f/h8H
InChI_3D	1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)
AuxInfo	1/1/N:6,5,7,3,2,4,1,8,11,12,9,10,13,14/E:(8,9)(11,12)/F:6,5,7,3,2,4,1,11,8,12,10,9,13,14/rA:24nCCCCCCCNNNNNNOHHHHHHHHHH/rB:;d2;s2;s3;;s2s6;d1;s8;d9;s1s10;s3;s1s4s12;d4;s5;s5;s5;s6;s6;s6;s7;s7;s11;s12;/rC:;-2.573,.3058,0;-2.2654,1.2589,0;-1.7614,-.2782,0;-2.8558,2.0661,0;-4.4731,-.3184,0;-3.5231,-.0063,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.2639,1.2633,0;-.9512,.3086,0;-1.7598,-1.2782,0;-2.4522,2.3612,0;-3.2594,1.7709,0;-3.151,2.4696,0;-4.6292,.1566,0;-4.3171,-.7935,0;-4.9481,-.4745,0;-3.6791,.4687,0;-3.367,-.4813,0;.8065,1.0909,0;-.9713,1.6688,0;
Duplicates	DB07824_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07824_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07824_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07824_t0.sdf