CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183380 (98191)

Formula C₁₇H₁₆N₂O₂

MW 280.33

InChIKey JEUAWUYFBSCYKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.9229

PSA 55.12

MR 84.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.05889

PM7_Total_Energy_ev -3266.62403

PM7_Electronic_Energy_ev -23297.29045

PM7_Dipole_Debye 3.52887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 304.24

PM7_COSMO_Volue_cubic_ang 332.28

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.799120236490626

OPENEYE_Name 4-(4-hydroxy-3,5-dimethyl-phenyl)-2-methyl-phthalazin-1-one

SMILES c1ccc2c(c1)c(nn(c2=O)C)c3cc(c(c(c3)C)O)C

Canonical_SMILES Oc1c(C)cc(cc1C)c1nn(C)c(=O)c2c1cccc2

InChI 1/C17H16N2O2/c1-10-8-12(9-11(2)16(10)20)15-13-6-4-5-7-14(13)17(21)19(3)18-15/h4-9,20H,1-3H3

InChI_3D 1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)20)15-13-6-4-5-7-14(13)17(21)19(3)18-15/h4-9,20H,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,6,10,11,9,7,8,13,12,14,18,19,21,20/E:(1,2)(8,9)(10,11)/rA:37nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;s7s9;s8;s10;s11;;d13;s14s17s18;d14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4711,-1.9965,0;1.7361,-1.9963,0;1.7371,0,0;1.7358,1.0057,0;2.6037,-1.4989,0;3.471,-3.0017,0;1.736,-3.0015,0;2.6034,-3.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3384,-3.4992,0;.8684,-3.4988,0;4.3394,1.5081,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;2.6033,-4.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9038,-1.7459,0;1.3035,-1.7456,0;4.5872,-3.0655,0;4.0897,-3.933,0;4.7722,-3.748,0;1.1171,-3.9326,0;.6198,-3.0651,0;.4347,-3.7475,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.0363,-4.7594,0;

Duplicates ChEBI183380

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183380.sdf

Formula	C₁₇H₁₆N₂O₂
MW	280.33
InChIKey	JEUAWUYFBSCYKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.9229
PSA	55.12
MR	84.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.05889
PM7_Total_Energy_ev	-3266.62403
PM7_Electronic_Energy_ev	-23297.29045
PM7_Dipole_Debye	3.52887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	304.24
PM7_COSMO_Volue_cubic_ang	332.28
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.799120236490626
OPENEYE_Name	4-(4-hydroxy-3,5-dimethyl-phenyl)-2-methyl-phthalazin-1-one
SMILES	c1ccc2c(c1)c(nn(c2=O)C)c3cc(c(c(c3)C)O)C
Canonical_SMILES	Oc1c(C)cc(cc1C)c1nn(C)c(=O)c2c1cccc2
InChI	1/C17H16N2O2/c1-10-8-12(9-11(2)16(10)20)15-13-6-4-5-7-14(13)17(21)19(3)18-15/h4-9,20H,1-3H3
InChI_3D	1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)20)15-13-6-4-5-7-14(13)17(21)19(3)18-15/h4-9,20H,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,6,10,11,9,7,8,13,12,14,18,19,21,20/E:(1,2)(8,9)(10,11)/rA:37nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;s7s9;s8;s10;s11;;d13;s14s17s18;d14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4711,-1.9965,0;1.7361,-1.9963,0;1.7371,0,0;1.7358,1.0057,0;2.6037,-1.4989,0;3.471,-3.0017,0;1.736,-3.0015,0;2.6034,-3.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3384,-3.4992,0;.8684,-3.4988,0;4.3394,1.5081,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;2.6033,-4.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9038,-1.7459,0;1.3035,-1.7456,0;4.5872,-3.0655,0;4.0897,-3.933,0;4.7722,-3.748,0;1.1171,-3.9326,0;.6198,-3.0651,0;.4347,-3.7475,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.0363,-4.7594,0;
Duplicates	ChEBI183380
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183380.sdf