CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07712 (7186)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey XBMVVMYGKMGLJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.9991

PSA 58.28

MR 74.889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.85132

PM7_Total_Energy_ev -2992.65464

PM7_Electronic_Energy_ev -19881.68188

PM7_Dipole_Debye 2.55073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 275.08

PM7_COSMO_Volue_cubic_ang 299.89

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 2.895358857615894

OPENEYE_Name 3-ethyl-2-(4-hydroxyphenyl)indazol-5-ol

SMILES c1cc(cc2c1nn(c2CC)c3ccc(cc3)O)O

Canonical_SMILES CCc1n(nc2c1cc(O)cc2)c1ccc(cc1)O

InChI 1/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3

InChI_3D 1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3

AuxInfo 1/0/N:14,15,2,3,5,6,4,1,7,10,11,12,8,9,13,16,17,18,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1s8;s2d3;s5d6;s4d7;d8;;s13s14;d9;s10s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;s19;/rC:.868,1.5137,0;4.7832,1.3698,0;4.7834,-.3652,0;0,1.0058,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;6.2962,.5024,0;;2.6938,-.3126,0;3.3117,-2.2147,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.2858,.5022,0;7.2962,.5024,0;-.8653,-.5012,0;.868,2.0137,0;4.5326,1.8024,0;4.5327,-.7979,0;-.4337,1.2545,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;2.5272,-1.4182,0;3.4783,-1.1092,0;7.5462,.9355,0;-.8646,-1.0012,0;

Duplicates DB07712

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07712.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07712.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07712.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	XBMVVMYGKMGLJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.9991
PSA	58.28
MR	74.889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.85132
PM7_Total_Energy_ev	-2992.65464
PM7_Electronic_Energy_ev	-19881.68188
PM7_Dipole_Debye	2.55073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	275.08
PM7_COSMO_Volue_cubic_ang	299.89
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	2.895358857615894
OPENEYE_Name	3-ethyl-2-(4-hydroxyphenyl)indazol-5-ol
SMILES	c1cc(cc2c1nn(c2CC)c3ccc(cc3)O)O
Canonical_SMILES	CCc1n(nc2c1cc(O)cc2)c1ccc(cc1)O
InChI	1/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3
InChI_3D	1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3
AuxInfo	1/0/N:14,15,2,3,5,6,4,1,7,10,11,12,8,9,13,16,17,18,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s1s8;s2d3;s5d6;s4d7;d8;;s13s14;d9;s10s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;s19;/rC:.868,1.5137,0;4.7832,1.3698,0;4.7834,-.3652,0;0,1.0058,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;6.2962,.5024,0;;2.6938,-.3126,0;3.3117,-2.2147,0;3.0028,-1.2637,0;2.6938,1.3168,0;3.2858,.5022,0;7.2962,.5024,0;-.8653,-.5012,0;.868,2.0137,0;4.5326,1.8024,0;4.5327,-.7979,0;-.4337,1.2545,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;2.5272,-1.4182,0;3.4783,-1.1092,0;7.5462,.9355,0;-.8646,-1.0012,0;
Duplicates	DB07712
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07712.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07712.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07712.sdf