CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194272 (107539)

Formula C₁₅H₁₁N₃O

MW 249.27

InChIKey LLYOXZQVOKALCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.3558

PSA 57.84

MR 74.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.75232

PM7_Total_Energy_ev -2842.04577

PM7_Electronic_Energy_ev -18501.50084

PM7_Dipole_Debye 2.27926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 271.72

PM7_COSMO_Volue_cubic_ang 294.45

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 3.0627603767349636

OPENEYE_Name 1-[(~{E})-2-pyridylazo]naphthalen-2-ol

SMILES c1ccc2c(c1)ccc(c2N=Nc3ccccn3)O

Canonical_SMILES Oc1ccc2c(c1/N=N/c1ccccn1)cccc2

InChI 1/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H

InChI_3D 1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H/b18-17+

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,10,11,12,14,15,13,16,18,17,19/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;d5s7;d6s11;s12;s8d13;d9;d10s15;s13;s15w17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/rC:5.2074,1.9864,0;4.3336,1.4885,0;;-.8675,.4975,0;5.2101,2.9869,0;3.4627,1.9911,0;4.3516,4.4957,0;3.485,5.0043,0;.8675,.4975,0;-.8675,1.5027,0;4.3473,3.4957,0;3.4742,2.9966,0;2.6054,3.4976,0;2.6119,4.5052,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;1.7485,5.0099,0;5.6393,1.7346,0;4.3322,.9885,0;0,-.5,0;-1.3001,.2469,0;5.6446,3.2344,0;3.0283,1.7435,0;4.7861,4.7432,0;3.4879,5.5043,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3142,4.7622,0;

Duplicates ChEBI194272

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194272.sdf

Formula	C₁₅H₁₁N₃O
MW	249.27
InChIKey	LLYOXZQVOKALCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.3558
PSA	57.84
MR	74.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.75232
PM7_Total_Energy_ev	-2842.04577
PM7_Electronic_Energy_ev	-18501.50084
PM7_Dipole_Debye	2.27926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	271.72
PM7_COSMO_Volue_cubic_ang	294.45
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	3.0627603767349636
OPENEYE_Name	1-[(~{E})-2-pyridylazo]naphthalen-2-ol
SMILES	c1ccc2c(c1)ccc(c2N=Nc3ccccn3)O
Canonical_SMILES	Oc1ccc2c(c1/N=N/c1ccccn1)cccc2
InChI	1/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H
InChI_3D	1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H/b18-17+
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,10,11,12,14,15,13,16,18,17,19/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;d5s7;d6s11;s12;s8d13;d9;d10s15;s13;s15w17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/rC:5.2074,1.9864,0;4.3336,1.4885,0;;-.8675,.4975,0;5.2101,2.9869,0;3.4627,1.9911,0;4.3516,4.4957,0;3.485,5.0043,0;.8675,.4975,0;-.8675,1.5027,0;4.3473,3.4957,0;3.4742,2.9966,0;2.6054,3.4976,0;2.6119,4.5052,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;1.7485,5.0099,0;5.6393,1.7346,0;4.3322,.9885,0;0,-.5,0;-1.3001,.2469,0;5.6446,3.2344,0;3.0283,1.7435,0;4.7861,4.7432,0;3.4879,5.5043,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3142,4.7622,0;
Duplicates	ChEBI194272
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194272.sdf