CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183701 (98483)

Formula C₆H₆N₄O₂

MW 166.14

InChIKey RWHCQACUVWSYNC-HVQPGENXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.1202

PSA 107.79

MR 43.1418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.47609

PM7_Total_Energy_ev -2152.20191

PM7_Electronic_Energy_ev -10755.97415

PM7_Dipole_Debye 5.41511

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 173.49

PM7_COSMO_Volue_cubic_ang 171.44

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.70618015551048

OPENEYE_Name 3-amino-4-hydroxy-1,5-dihydropyrazolo[4,3-c]pyridin-6-one

SMILES c1c2c(c([nH]c1=O)O)c(n[nH]2)N

Canonical_SMILES O=c1[nH]c(O)c2c(c1)[nH]nc2N

InChI 1/C6H6N4O2/c7-5-4-2(9-10-5)1-3(11)8-6(4)12/h1H,(H3,7,9,10)(H2,8,11,12)/f/h8-9,12H,7H2

InChI_3D 1S/C6H6N4O2/c7-5-4-2(9-10-5)1-3(11)8-6(4)12/h1H,(H3,7,9,10)(H2,8,11,12)

AuxInfo 1/1/N:1,3,6,2,5,4,10,9,8,7,11,12/F:m/rA:18nCCCCCCNNNNOOHHHHHH/rB:;d1s2;d2;s2;s1;d5;s3s7;s4s6;s5;d6;s4;s1;s8;s9;s10;s10;s12;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;3.0028,-2.2695,0;-.8675,.4975,0;.8674,-2.5037,0;.868,1.0079,0;2.8483,.7865,0;-.4327,-1.2564,0;3.4918,-2.3735,0;2.6682,-2.641,0;1.3003,-2.7539,0;

Duplicates ChEBI183701

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183701.sdf

Formula	C₆H₆N₄O₂
MW	166.14
InChIKey	RWHCQACUVWSYNC-HVQPGENXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.1202
PSA	107.79
MR	43.1418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.47609
PM7_Total_Energy_ev	-2152.20191
PM7_Electronic_Energy_ev	-10755.97415
PM7_Dipole_Debye	5.41511
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	173.49
PM7_COSMO_Volue_cubic_ang	171.44
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.70618015551048
OPENEYE_Name	3-amino-4-hydroxy-1,5-dihydropyrazolo[4,3-c]pyridin-6-one
SMILES	c1c2c(c([nH]c1=O)O)c(n[nH]2)N
Canonical_SMILES	O=c1[nH]c(O)c2c(c1)[nH]nc2N
InChI	1/C6H6N4O2/c7-5-4-2(9-10-5)1-3(11)8-6(4)12/h1H,(H3,7,9,10)(H2,8,11,12)/f/h8-9,12H,7H2
InChI_3D	1S/C6H6N4O2/c7-5-4-2(9-10-5)1-3(11)8-6(4)12/h1H,(H3,7,9,10)(H2,8,11,12)
AuxInfo	1/1/N:1,3,6,2,5,4,10,9,8,7,11,12/F:m/rA:18nCCCCCCNNNNOOHHHHHH/rB:;d1s2;d2;s2;s1;d5;s3s7;s4s6;s5;d6;s4;s1;s8;s9;s10;s10;s12;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;3.0028,-2.2695,0;-.8675,.4975,0;.8674,-2.5037,0;.868,1.0079,0;2.8483,.7865,0;-.4327,-1.2564,0;3.4918,-2.3735,0;2.6682,-2.641,0;1.3003,-2.7539,0;
Duplicates	ChEBI183701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183701.sdf