CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13414_s0 (11162)

Formula C₁₃H₁₄N₂O

MW 214.27

InChIKey ZEAJXCPGHPJVNP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.3001

PSA 45.15

MR 63.9985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.69309

PM7_Total_Energy_ev -2452.79917

PM7_Electronic_Energy_ev -15010.76373

PM7_Dipole_Debye 4.39983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 256.69

PM7_COSMO_Volue_cubic_ang 267.53

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.407487609689779

OPENEYE_Name (1~{S})-1-phenyl-2-(2-pyridylamino)ethanol

SMILES c1ccc(cc1)C(CNc2ccccn2)O

Canonical_SMILES O[C@@H](c1ccccc1)CNc1ccccn1

InChI 1/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)/f/h15H

InChI_3D 1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,13,11,14,15,16/E:(2,3)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s10s12;d9s11;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s15;s16;/rC:1.7498,7.0105,0;2.6158,6.5105,0;.8808,6.5156,0;;-.8675,.4975,0;2.6128,5.5053,0;.8778,5.5104,0;.8675,.4975,0;-.8675,1.5027,0;1.7438,5.0001,0;.8675,1.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;2.7409,3.9972,0;1.7513,7.5105,0;3.0492,6.7598,0;.4489,6.7675,0;0,-.5,0;-1.3001,.2469,0;3.0459,5.2553,0;.4434,5.2629,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.1673,1.7489,0;2.9896,3.5634,0;

Duplicates DB13414_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13414_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13414_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13414_s0.sdf

Formula	C₁₃H₁₄N₂O
MW	214.27
InChIKey	ZEAJXCPGHPJVNP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.3001
PSA	45.15
MR	63.9985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.69309
PM7_Total_Energy_ev	-2452.79917
PM7_Electronic_Energy_ev	-15010.76373
PM7_Dipole_Debye	4.39983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	256.69
PM7_COSMO_Volue_cubic_ang	267.53
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.407487609689779
OPENEYE_Name	(1~{S})-1-phenyl-2-(2-pyridylamino)ethanol
SMILES	c1ccc(cc1)C(CNc2ccccn2)O
Canonical_SMILES	O[C@@H](c1ccccc1)CNc1ccccn1
InChI	1/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)/f/h15H
InChI_3D	1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,13,11,14,15,16/E:(2,3)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s10s12;d9s11;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s15;s16;/rC:1.7498,7.0105,0;2.6158,6.5105,0;.8808,6.5156,0;;-.8675,.4975,0;2.6128,5.5053,0;.8778,5.5104,0;.8675,.4975,0;-.8675,1.5027,0;1.7438,5.0001,0;.8675,1.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;2.7409,3.9972,0;1.7513,7.5105,0;3.0492,6.7598,0;.4489,6.7675,0;0,-.5,0;-1.3001,.2469,0;3.0459,5.2553,0;.4434,5.2629,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.1673,1.7489,0;2.9896,3.5634,0;
Duplicates	DB13414_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13414_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13414_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13414_s0.sdf