CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02528_p0 (2801)

Formula C₇H₉N₇O

MW 207.19

InChIKey OOFNCFXOGMDAEN-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -0.8456

PSA 115.37

MR 48.7871

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.17754

PM7_Total_Energy_ev -2576.55983

PM7_Electronic_Energy_ev -14323.46294

PM7_Dipole_Debye 6.74623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 225.73

PM7_COSMO_Volue_cubic_ang 231.56

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.5585

PM7_Electronigativity_ev 5.5585

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.8026981230769232

OPENEYE_Name (2~{S})-2-amino-3-[1-(2~{H}-tetrazol-5-yl)imidazol-4-yl]propanal

SMILES c1c(ncn1c2nn[nH]n2)CC(C=O)N

Canonical_SMILES O=C[C@H](Cc1ncn(c1)c1n[nH]nn1)N

InChI 1/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/f/h12H

InChI_3D 1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1

AuxInfo 1/1/N:6,1,5,2,7,3,4,14,8,9,10,11,12,13,15/E:(10,11)(12,13)/F:6,1,5,2,7,3,4,14,8,10,9,12,11,13,15/rA:24cCCCCCCCNNNNNNNOHHHHHHHHH/rB:;d1;;;s3;s5s6;d2s3;s4;d4;d9;s10s11;s1s2s4;s7;d5;s1;s2;s5;s6;s6;s7;s12;s14;s14;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;1.6156,2.1772,0;-.0064,2.175,0;1.3051,3.1294,0;.3034,3.1307,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-2.1365,-2.1823,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.0097,3.5353,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;

Duplicates DB02528_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02528_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02528_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02528_p0.sdf

Formula	C₇H₉N₇O
MW	207.19
InChIKey	OOFNCFXOGMDAEN-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-0.8456
PSA	115.37
MR	48.7871
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.17754
PM7_Total_Energy_ev	-2576.55983
PM7_Electronic_Energy_ev	-14323.46294
PM7_Dipole_Debye	6.74623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	225.73
PM7_COSMO_Volue_cubic_ang	231.56
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.5585
PM7_Electronigativity_ev	5.5585
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.8026981230769232
OPENEYE_Name	(2~{S})-2-amino-3-[1-(2~{H}-tetrazol-5-yl)imidazol-4-yl]propanal
SMILES	c1c(ncn1c2nn[nH]n2)CC(C=O)N
Canonical_SMILES	O=C[C@H](Cc1ncn(c1)c1n[nH]nn1)N
InChI	1/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/f/h12H
InChI_3D	1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1
AuxInfo	1/1/N:6,1,5,2,7,3,4,14,8,9,10,11,12,13,15/E:(10,11)(12,13)/F:6,1,5,2,7,3,4,14,8,10,9,12,11,13,15/rA:24cCCCCCCCNNNNNNNOHHHHHHHHH/rB:;d1;;;s3;s5s6;d2s3;s4;d4;d9;s10s11;s1s2s4;s7;d5;s1;s2;s5;s6;s6;s7;s12;s14;s14;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;1.6156,2.1772,0;-.0064,2.175,0;1.3051,3.1294,0;.3034,3.1307,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-2.1365,-2.1823,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.0097,3.5353,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;
Duplicates	DB02528_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02528_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02528_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02528_p0.sdf