CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190617 (104550)

Formula C₁₇H₁₂N₄O

MW 288.31

InChIKey UIHDHURJKAPXSN-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 2.9802

PSA 74.43

MR 85.3814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.92357

PM7_Total_Energy_ev -3286.82161

PM7_Electronic_Energy_ev -23868.00559

PM7_Dipole_Debye 2.1152

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 289.02

PM7_COSMO_Volue_cubic_ang 335.14

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 3.4149353939950178

OPENEYE_Name 4,5-diphenyl-1,2-dihydropyrazolo[3,4-c]pyridazin-3-one

SMILES c1ccc(cc1)c2c3c(nnc2c4ccccc4)[nH][nH]c3=O

Canonical_SMILES O=c1[nH][nH]c2c1c(c1ccccc1)c(nn2)c1ccccc1

InChI 1/C17H12N4O/c22-17-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)18-19-16(14)20-21-17/h1-10H,(H2,19,20,21,22)/f/h20-21H

InChI_3D 1S/C17H12N4O/c22-17-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)18-19-16(14)20-21-17/h1-10H,(H2,19,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;d13;s12s13;s14;s14;d15;d16s18;s16;s17s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;/rC:.868,4.2683,0;-2.6115,1.4976,0;1.7355,3.7708,0;.0005,3.7708,0;-1.7483,2.0026,0;-2.6114,.4976,0;1.7355,2.7656,0;.0005,2.7656,0;-.8763,1.5026,0;-1.7395,-.0025,0;.868,2.2579,0;-.8675,.4975,0;.868,.5079,0;1.736,0,0;;1.736,-1.0071,0;2.6938,.311,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;.868,4.7683,0;-3.0452,1.7463,0;2.1682,4.0214,0;-.4321,4.0214,0;-1.7505,2.5026,0;-3.0441,.2469,0;2.1692,2.5169,0;-.4332,2.5169,0;-.4448,1.7551,0;-1.7395,-.5025,0;2.8483,-1.7939,0;3.7858,-.5036,0;

Duplicates ChEBI190617

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190617.sdf

Formula	C₁₇H₁₂N₄O
MW	288.31
InChIKey	UIHDHURJKAPXSN-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	2.9802
PSA	74.43
MR	85.3814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.92357
PM7_Total_Energy_ev	-3286.82161
PM7_Electronic_Energy_ev	-23868.00559
PM7_Dipole_Debye	2.1152
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	289.02
PM7_COSMO_Volue_cubic_ang	335.14
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	3.4149353939950178
OPENEYE_Name	4,5-diphenyl-1,2-dihydropyrazolo[3,4-c]pyridazin-3-one
SMILES	c1ccc(cc1)c2c3c(nnc2c4ccccc4)[nH][nH]c3=O
Canonical_SMILES	O=c1[nH][nH]c2c1c(c1ccccc1)c(nn2)c1ccccc1
InChI	1/C17H12N4O/c22-17-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)18-19-16(14)20-21-17/h1-10H,(H2,19,20,21,22)/f/h20-21H
InChI_3D	1S/C17H12N4O/c22-17-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)18-19-16(14)20-21-17/h1-10H,(H2,19,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;d13;s12s13;s14;s14;d15;d16s18;s16;s17s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;/rC:.868,4.2683,0;-2.6115,1.4976,0;1.7355,3.7708,0;.0005,3.7708,0;-1.7483,2.0026,0;-2.6114,.4976,0;1.7355,2.7656,0;.0005,2.7656,0;-.8763,1.5026,0;-1.7395,-.0025,0;.868,2.2579,0;-.8675,.4975,0;.868,.5079,0;1.736,0,0;;1.736,-1.0071,0;2.6938,.311,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;.868,4.7683,0;-3.0452,1.7463,0;2.1682,4.0214,0;-.4321,4.0214,0;-1.7505,2.5026,0;-3.0441,.2469,0;2.1692,2.5169,0;-.4332,2.5169,0;-.4448,1.7551,0;-1.7395,-.5025,0;2.8483,-1.7939,0;3.7858,-.5036,0;
Duplicates	ChEBI190617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190617.sdf