CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07865_t0 (7366)

Formula C₇H₉N₅O

MW 179.18

InChIKey REZXFQGPXQJVJG-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.3215

PSA 83.56

MR 45.1304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.62207

PM7_Total_Energy_ev -2205.31985

PM7_Electronic_Energy_ev -11805.54107

PM7_Dipole_Debye 10.68908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 200.78

PM7_COSMO_Volue_cubic_ang 202.47

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 3.0131554843141743

OPENEYE_Name 3-(1~{H}-tetrazol-5-ylamino)cyclohex-2-en-1-one

SMILES c1(nnn[nH]1)NC2=CC(=O)CCC2

Canonical_SMILES O=C1CCCC(=C1)Nc1nnn[nH]1

InChI 1/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)/f/h8-9H

InChI_3D 1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)

AuxInfo 1/1/N:7,5,6,2,3,4,1,12,8,11,9,10,13/E:(9,10)(11,12)/F:7,5,6,2,3,4,1,12,11,8,10,9,13/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d2;s2;s3;s4;s5s6;d1;s8;d9;s1s10;s1s3;d4;s2;s5;s5;s6;s6;s7;s7;s11;s12;/rC:;-2.6457,-.0536,0;-1.694,-.3609,0;-3.3915,-.7199,0;-1.486,-1.3443,0;-3.1835,-1.7033,0;-2.2297,-2.0205,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-4.3418,-.4085,0;-2.7492,.4356,0;-1.0226,-1.1566,0;-1.2199,-1.7675,0;-3.2555,-2.1981,0;-3.6832,-1.7193,0;-1.8354,-2.328,0;-2.4658,-2.4613,0;.8065,1.0909,0;-1.0554,.7976,0;

Duplicates DB07865_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07865_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07865_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07865_t0.sdf

Formula	C₇H₉N₅O
MW	179.18
InChIKey	REZXFQGPXQJVJG-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.3215
PSA	83.56
MR	45.1304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.62207
PM7_Total_Energy_ev	-2205.31985
PM7_Electronic_Energy_ev	-11805.54107
PM7_Dipole_Debye	10.68908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	200.78
PM7_COSMO_Volue_cubic_ang	202.47
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	3.0131554843141743
OPENEYE_Name	3-(1~{H}-tetrazol-5-ylamino)cyclohex-2-en-1-one
SMILES	c1(nnn[nH]1)NC2=CC(=O)CCC2
Canonical_SMILES	O=C1CCCC(=C1)Nc1nnn[nH]1
InChI	1/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)/f/h8-9H
InChI_3D	1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)
AuxInfo	1/1/N:7,5,6,2,3,4,1,12,8,11,9,10,13/E:(9,10)(11,12)/F:7,5,6,2,3,4,1,12,11,8,10,9,13/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d2;s2;s3;s4;s5s6;d1;s8;d9;s1s10;s1s3;d4;s2;s5;s5;s6;s6;s7;s7;s11;s12;/rC:;-2.6457,-.0536,0;-1.694,-.3609,0;-3.3915,-.7199,0;-1.486,-1.3443,0;-3.1835,-1.7033,0;-2.2297,-2.0205,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-4.3418,-.4085,0;-2.7492,.4356,0;-1.0226,-1.1566,0;-1.2199,-1.7675,0;-3.2555,-2.1981,0;-3.6832,-1.7193,0;-1.8354,-2.328,0;-2.4658,-2.4613,0;.8065,1.0909,0;-1.0554,.7976,0;
Duplicates	DB07865_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07865_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07865_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07865_t0.sdf