CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI855 (209)

Formula C₂₀H₁₅N₃O₂

MW 329.36

InChIKey ZSVXKCSZMLMPBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.0125

PSA 71.17

MR 96.277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.71869

PM7_Total_Energy_ev -3805.87806

PM7_Electronic_Energy_ev -29087.57856

PM7_Dipole_Debye 2.92782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 340.22

PM7_COSMO_Volue_cubic_ang 380.79

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.6767145333003217

OPENEYE_Name 2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]phenol

SMILES c1ccc(cc1)n2c(nc(n2)c3ccccc3O)c4ccccc4O

Canonical_SMILES Oc1ccccc1c1nn(c(n1)c1ccccc1O)c1ccccc1

InChI 1/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H

InChI_3D 1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H

AuxInfo 1/0/N:1,4,5,2,3,6,7,10,11,8,9,12,13,16,14,15,17,18,19,20,21,22,23,24,25/E:(2,3)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s14;d13s15;s14;s15;s19d20;d19;s16s20s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;/rC:-.5053,4.553,0;2.1732,-1.5126,0;-4.1303,2.7843,0;.363,4.0568,0;-1.372,4.0542,0;1.7707,-2.4281,0;-4.8771,2.1192,0;1.5863,-.7029,0;-3.1791,2.4757,0;.3645,3.0516,0;-1.3705,3.049,0;.7712,-2.5349,0;-4.6706,1.1355,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5022,2.5426,0;.1742,-1.7263,0;-3.7173,.8168,0;;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-.8202,-1.8325,0;-3.5118,-.1619,0;-.5061,5.053,0;2.6704,-1.4595,0;-4.233,3.2737,0;.7952,4.3081,0;-1.8051,4.3041,0;2.0659,-2.8317,0;-5.352,2.2756,0;1.7896,-.2461,0;-2.8071,2.8098,0;.7986,2.8036,0;-1.8039,2.7996,0;.57,-2.9926,0;-5.044,.803,0;-1.0227,-2.2897,0;-3.8843,-.4955,0;

Duplicates ChEBI855

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI855.sdf

Formula	C₂₀H₁₅N₃O₂
MW	329.36
InChIKey	ZSVXKCSZMLMPBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.0125
PSA	71.17
MR	96.277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.71869
PM7_Total_Energy_ev	-3805.87806
PM7_Electronic_Energy_ev	-29087.57856
PM7_Dipole_Debye	2.92782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	340.22
PM7_COSMO_Volue_cubic_ang	380.79
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.6767145333003217
OPENEYE_Name	2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]phenol
SMILES	c1ccc(cc1)n2c(nc(n2)c3ccccc3O)c4ccccc4O
Canonical_SMILES	Oc1ccccc1c1nn(c(n1)c1ccccc1O)c1ccccc1
InChI	1/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H
InChI_3D	1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H
AuxInfo	1/0/N:1,4,5,2,3,6,7,10,11,8,9,12,13,16,14,15,17,18,19,20,21,22,23,24,25/E:(2,3)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s14;d13s15;s14;s15;s19d20;d19;s16s20s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;/rC:-.5053,4.553,0;2.1732,-1.5126,0;-4.1303,2.7843,0;.363,4.0568,0;-1.372,4.0542,0;1.7707,-2.4281,0;-4.8771,2.1192,0;1.5863,-.7029,0;-3.1791,2.4757,0;.3645,3.0516,0;-1.3705,3.049,0;.7712,-2.5349,0;-4.6706,1.1355,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5022,2.5426,0;.1742,-1.7263,0;-3.7173,.8168,0;;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-.8202,-1.8325,0;-3.5118,-.1619,0;-.5061,5.053,0;2.6704,-1.4595,0;-4.233,3.2737,0;.7952,4.3081,0;-1.8051,4.3041,0;2.0659,-2.8317,0;-5.352,2.2756,0;1.7896,-.2461,0;-2.8071,2.8098,0;.7986,2.8036,0;-1.8039,2.7996,0;.57,-2.9926,0;-5.044,.803,0;-1.0227,-2.2897,0;-3.8843,-.4955,0;
Duplicates	ChEBI855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI855.sdf