CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13917_p0 (11692)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey NGKZFDYBISXGGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.2506

PSA 52.49

MR 47.8697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.88362

PM7_Total_Energy_ev -2057.42872

PM7_Electronic_Energy_ev -10907.35105

PM7_Dipole_Debye 1.8443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 211.66

PM7_COSMO_Volue_cubic_ang 211.97

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.2972323264410304

OPENEYE_Name 4-[2-(methylamino)ethyl]benzene-1,2-diol

SMILES c1cc(c(cc1CCNC)O)O

Canonical_SMILES CNCCc1ccc(c(c1)O)O

InChI 1/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3

InChI_3D 1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3

AuxInfo 1/0/N:7,1,2,8,9,3,4,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s7s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB13917_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	NGKZFDYBISXGGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.2506
PSA	52.49
MR	47.8697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.88362
PM7_Total_Energy_ev	-2057.42872
PM7_Electronic_Energy_ev	-10907.35105
PM7_Dipole_Debye	1.8443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	211.66
PM7_COSMO_Volue_cubic_ang	211.97
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.2972323264410304
OPENEYE_Name	4-[2-(methylamino)ethyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CCNC)O)O
Canonical_SMILES	CNCCc1ccc(c(c1)O)O
InChI	1/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
InChI_3D	1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
AuxInfo	1/0/N:7,1,2,8,9,3,4,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s7s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB13917_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13917_p0.sdf