CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14232 (11880)

Formula C₁₈H₁₅NO₂

MW 277.32

InChIKey LJROKJGQSPMTKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.673

PSA 53.35

MR 82.223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.15861

PM7_Total_Energy_ev -3189.2412

PM7_Electronic_Energy_ev -22326.80519

PM7_Dipole_Debye 3.08399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 302.79

PM7_COSMO_Volue_cubic_ang 338.66

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.441153742084053

OPENEYE_Name 4-[(4-hydroxyphenyl)-(2-pyridyl)methyl]phenol

SMILES c1ccnc(c1)C(c2ccc(cc2)O)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)O

InChI 1/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H

InChI_3D 1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H

AuxInfo 1/0/N:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21)/rA:36nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13s14s17;d12s17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s20;s21;/rC:;-.8675,.4975,0;-.1356,3.5183,0;1.3695,4.3814,0;3.2532,3.8707,0;4.1162,2.3656,0;-.6356,4.3903,0;.8695,5.2534,0;4.1252,4.3707,0;4.9882,2.8656,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;-.1356,5.2623,0;4.9971,3.8707,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;-.633,6.1298,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;-.3862,3.0857,0;1.8695,4.3792,0;2.8205,4.1213,0;4.114,1.8656,0;-1.1356,4.3903,0;1.1221,5.6849,0;4.1252,4.8707,0;5.4198,2.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;-1.133,6.1313,0;5.8661,4.8682,0;

Duplicates DB14232

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14232.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14232.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14232.sdf

Formula	C₁₈H₁₅NO₂
MW	277.32
InChIKey	LJROKJGQSPMTKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.673
PSA	53.35
MR	82.223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.15861
PM7_Total_Energy_ev	-3189.2412
PM7_Electronic_Energy_ev	-22326.80519
PM7_Dipole_Debye	3.08399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	302.79
PM7_COSMO_Volue_cubic_ang	338.66
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.441153742084053
OPENEYE_Name	4-[(4-hydroxyphenyl)-(2-pyridyl)methyl]phenol
SMILES	c1ccnc(c1)C(c2ccc(cc2)O)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)O
InChI	1/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
InChI_3D	1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
AuxInfo	1/0/N:1,2,11,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21)/rA:36nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;s13s14s17;d12s17;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s20;s21;/rC:;-.8675,.4975,0;-.1356,3.5183,0;1.3695,4.3814,0;3.2532,3.8707,0;4.1162,2.3656,0;-.6356,4.3903,0;.8695,5.2534,0;4.1252,4.3707,0;4.9882,2.8656,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;-.1356,5.2623,0;4.9971,3.8707,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;-.633,6.1298,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;-.3862,3.0857,0;1.8695,4.3792,0;2.8205,4.1213,0;4.114,1.8656,0;-1.1356,4.3903,0;1.1221,5.6849,0;4.1252,4.8707,0;5.4198,2.6131,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;-1.133,6.1313,0;5.8661,4.8682,0;
Duplicates	DB14232
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14232.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14232.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14232.sdf