CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03623 (3904)

Formula C₁₈H₁₂N₂O

MW 272.31

InChIKey IUSSGTWHFMSCOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.1556

PSA 46.01

MR 84.503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.16969

PM7_Total_Energy_ev -3039.50997

PM7_Electronic_Energy_ev -20621.36504

PM7_Dipole_Debye 1.69223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 290.33

PM7_COSMO_Volue_cubic_ang 317.06

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -5.2935

PM7_Electronigativity_ev 5.2935

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.66912953384837

OPENEYE_Name 4-(2,7-phenanthrolin-9-yl)phenol

SMILES c1cc2c(cc(cn2)c3ccc(cc3)O)c4c1ccnc4

Canonical_SMILES Oc1ccc(cc1)c1cnc2c(c1)c1cnccc1cc2

InChI 1/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H

InChI_3D 1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H

AuxInfo 1/0/N:2,3,1,5,6,4,7,9,8,11,10,15,12,16,18,13,14,17,19,20,21/E:(1,2)(4,5)/rA:33nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;;;s1s7;d8;s10d12s13;s2d3;s8d11s15;s4s13;s5d6;s9d10;s11d17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:2.0203,1.7335,0;6.0292,-1.7722,0;4.5231,-2.6335,0;3.0288,1.7326,0;6.5282,-2.6448,0;5.0221,-3.5061,0;.5098,.866,0;3.5212,-.8973,0;;1.5058,-.8814,0;5.0414,-.0275,0;1.5098,.8605,0;3.0202,-.024,0;2.0078,-.0133,0;5.0292,-1.771,0;4.5328,-.9029,0;3.5288,.8513,0;6.0272,-3.5162,0;.4981,-.8737,0;4.5383,.8534,0;6.5236,-4.3843,0;1.7717,2.1673,0;6.2804,-1.3399,0;4.0231,-2.6307,0;3.2806,2.1646,0;7.0282,-2.6454,0;4.7691,-3.9373,0;.2628,1.3007,0;3.2694,-1.3293,0;-.5,.0035,0;1.754,-1.3155,0;5.5414,-.0294,0;7.0236,-4.3863,0;

Duplicates DB03623

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03623.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03623.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03623.sdf

Formula	C₁₈H₁₂N₂O
MW	272.31
InChIKey	IUSSGTWHFMSCOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.1556
PSA	46.01
MR	84.503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.16969
PM7_Total_Energy_ev	-3039.50997
PM7_Electronic_Energy_ev	-20621.36504
PM7_Dipole_Debye	1.69223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	290.33
PM7_COSMO_Volue_cubic_ang	317.06
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-5.2935
PM7_Electronigativity_ev	5.2935
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.66912953384837
OPENEYE_Name	4-(2,7-phenanthrolin-9-yl)phenol
SMILES	c1cc2c(cc(cn2)c3ccc(cc3)O)c4c1ccnc4
Canonical_SMILES	Oc1ccc(cc1)c1cnc2c(c1)c1cnccc1cc2
InChI	1/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H
InChI_3D	1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H
AuxInfo	1/0/N:2,3,1,5,6,4,7,9,8,11,10,15,12,16,18,13,14,17,19,20,21/E:(1,2)(4,5)/rA:33nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;;;s1s7;d8;s10d12s13;s2d3;s8d11s15;s4s13;s5d6;s9d10;s11d17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:2.0203,1.7335,0;6.0292,-1.7722,0;4.5231,-2.6335,0;3.0288,1.7326,0;6.5282,-2.6448,0;5.0221,-3.5061,0;.5098,.866,0;3.5212,-.8973,0;;1.5058,-.8814,0;5.0414,-.0275,0;1.5098,.8605,0;3.0202,-.024,0;2.0078,-.0133,0;5.0292,-1.771,0;4.5328,-.9029,0;3.5288,.8513,0;6.0272,-3.5162,0;.4981,-.8737,0;4.5383,.8534,0;6.5236,-4.3843,0;1.7717,2.1673,0;6.2804,-1.3399,0;4.0231,-2.6307,0;3.2806,2.1646,0;7.0282,-2.6454,0;4.7691,-3.9373,0;.2628,1.3007,0;3.2694,-1.3293,0;-.5,.0035,0;1.754,-1.3155,0;5.5414,-.0294,0;7.0236,-4.3863,0;
Duplicates	DB03623
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03623.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03623.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03623.sdf