CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30958 (9010)

Formula C₁₆H₁₂N₂O

MW 248.28

InChIKey MRQIXHXHHPWVIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.9608

PSA 44.95

MR 76.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.40551

PM7_Total_Energy_ev -2792.46543

PM7_Electronic_Energy_ev -18396.3158

PM7_Dipole_Debye 1.6438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 274.51

PM7_COSMO_Volue_cubic_ang 298.7

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 3.0302765639527163

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

SMILES c1ccc(cc1)N=Nc2c3ccccc3ccc2O

Canonical_SMILES Oc1ccc2c(c1/N=N/c1ccccc1)cccc2

InChI 1/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H

InChI_3D 1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+

AuxInfo 1/0/N:1,4,5,2,3,6,9,10,7,8,11,12,14,13,16,15,17,18,19/E:(2,3)(7,8)/rA:31nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s13;s11d15;s14;s15w17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;/rC:1.7231,6.0205,0;;0,1.0057,0;2.592,5.5253,0;.857,5.5207,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5946,4.5201,0;.8596,4.5155,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7312,3.0101,0;2.5985,2.5124,0;4.3394,1.5081,0;1.7218,6.5205,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0239,5.7771,0;.4236,5.7701,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.029,4.2725,0;.4266,4.2656,0;3.9078,-.2478,0;4.3393,2.0081,0;

Duplicates ChEBI30958

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30958.sdf

Formula	C₁₆H₁₂N₂O
MW	248.28
InChIKey	MRQIXHXHHPWVIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.9608
PSA	44.95
MR	76.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.40551
PM7_Total_Energy_ev	-2792.46543
PM7_Electronic_Energy_ev	-18396.3158
PM7_Dipole_Debye	1.6438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	274.51
PM7_COSMO_Volue_cubic_ang	298.7
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	3.0302765639527163
OPENEYE_Name	1-[(~{E})-phenylazo]naphthalen-2-ol
SMILES	c1ccc(cc1)N=Nc2c3ccccc3ccc2O
Canonical_SMILES	Oc1ccc2c(c1/N=N/c1ccccc1)cccc2
InChI	1/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H
InChI_3D	1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+
AuxInfo	1/0/N:1,4,5,2,3,6,9,10,7,8,11,12,14,13,16,15,17,18,19/E:(2,3)(7,8)/rA:31nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;d6s8;d7s12;d9s10;s13;s11d15;s14;s15w17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;/rC:1.7231,6.0205,0;;0,1.0057,0;2.592,5.5253,0;.857,5.5207,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5946,4.5201,0;.8596,4.5155,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7312,3.0101,0;2.5985,2.5124,0;4.3394,1.5081,0;1.7218,6.5205,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0239,5.7771,0;.4236,5.7701,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.029,4.2725,0;.4266,4.2656,0;3.9078,-.2478,0;4.3393,2.0081,0;
Duplicates	ChEBI30958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30958.sdf