CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183428 (98241)

Formula C₁₂H₁₀N₄O₂

MW 242.24

InChIKey QDQPFDKWYQPJRB-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.5828

PSA 96.93

MR 68.1181

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.19929

PM7_Total_Energy_ev -2943.13245

PM7_Electronic_Energy_ev -18368.89296

PM7_Dipole_Debye 1.91828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 249.13

PM7_COSMO_Volue_cubic_ang 263.29

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 2.5990632939817786

OPENEYE_Name 3-amino-6-hydroxy-2-phenyl-5~{H}-pyrazolo[4,3-c]pyridin-4-one

SMILES c1ccc(cc1)n2c(c3c(n2)cc([nH]c3=O)O)N

Canonical_SMILES Oc1cc2nn(c(c2c(=O)[nH]1)N)c1ccccc1

InChI 1/C12H10N4O2/c13-11-10-8(6-9(17)14-12(10)18)15-16(11)7-4-2-1-3-5-7/h1-6,17H,13H2,(H,14,18)/f/h14H

InChI_3D 1S/C12H10N4O2/c13-11-10-8(6-9(17)14-12(10)18)15-16(11)7-4-2-1-3-5-7/h1-6,17H,13H2,(H,14,18)

AuxInfo 1/1/N:1,2,3,4,5,10,7,8,12,6,9,11,16,15,13,14,18,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;s6;d10;d8;s7s9s13;s11s12;s9;d11;s12;s1;s2;s3;s4;s5;s10;s15;s16;s16;s18;/rC:6.2962,.5024,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;1.736,1.0058,0;4.2858,.5023,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;.868,1.5137,0;;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;3.0028,2.2678,0;.868,2.5137,0;-.8653,-.5012,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4337,1.2545,0;2.6683,2.6394,0;3.4919,2.3718,0;-.8646,-1.0012,0;

Duplicates ChEBI183428

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183428.sdf

Formula	C₁₂H₁₀N₄O₂
MW	242.24
InChIKey	QDQPFDKWYQPJRB-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.5828
PSA	96.93
MR	68.1181
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.19929
PM7_Total_Energy_ev	-2943.13245
PM7_Electronic_Energy_ev	-18368.89296
PM7_Dipole_Debye	1.91828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	249.13
PM7_COSMO_Volue_cubic_ang	263.29
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	2.5990632939817786
OPENEYE_Name	3-amino-6-hydroxy-2-phenyl-5~{H}-pyrazolo[4,3-c]pyridin-4-one
SMILES	c1ccc(cc1)n2c(c3c(n2)cc([nH]c3=O)O)N
Canonical_SMILES	Oc1cc2nn(c(c2c(=O)[nH]1)N)c1ccccc1
InChI	1/C12H10N4O2/c13-11-10-8(6-9(17)14-12(10)18)15-16(11)7-4-2-1-3-5-7/h1-6,17H,13H2,(H,14,18)/f/h14H
InChI_3D	1S/C12H10N4O2/c13-11-10-8(6-9(17)14-12(10)18)15-16(11)7-4-2-1-3-5-7/h1-6,17H,13H2,(H,14,18)
AuxInfo	1/1/N:1,2,3,4,5,10,7,8,12,6,9,11,16,15,13,14,18,17/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;s6;d10;d8;s7s9s13;s11s12;s9;d11;s12;s1;s2;s3;s4;s5;s10;s15;s16;s16;s18;/rC:6.2962,.5024,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;1.736,1.0058,0;4.2858,.5023,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;.868,1.5137,0;;2.6938,-.3126,0;3.2858,.5022,0;0,1.0058,0;3.0028,2.2678,0;.868,2.5137,0;-.8653,-.5012,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4337,1.2545,0;2.6683,2.6394,0;3.4919,2.3718,0;-.8646,-1.0012,0;
Duplicates	ChEBI183428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183428.sdf