CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02585_s0_p0 (2862)

Formula C₈H₁₀N₂O

MW 150.18

InChIKey WHMKAFNJMLEDSN-IIWPBHAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 1.263

PSA 70.1

MR 43.8339

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.32932

PM7_Total_Energy_ev -1784.55572

PM7_Electronic_Energy_ev -8967.00525

PM7_Dipole_Debye 2.24239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 187.7

PM7_COSMO_Volue_cubic_ang 186.45

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 9.061

PM7_Global_Hardness_ev 4.5305

PM7_Global_Softness_ev 0.2207261891623441

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.132625

PM7_Electrophilicity_ev 2.6019071018651365

OPENEYE_Name 4-(hydroxymethyl)benzamidine

SMILES c1cc(ccc1C(=N)N)CO

Canonical_SMILES OCc1ccc(cc1)C(=N)N

InChI 1/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)/f/h9H,10H2

InChI_3D 1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,9,10,11/E:(1,2)(3,4)(9,10)/F:m/E:(1,2)(3,4)/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;w7;s7;s8;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;-.433,4.2604,0;

Duplicates DB02585_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02585_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02585_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02585_s0_p0.sdf

Formula	C₈H₁₀N₂O
MW	150.18
InChIKey	WHMKAFNJMLEDSN-IIWPBHAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	1.263
PSA	70.1
MR	43.8339
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.32932
PM7_Total_Energy_ev	-1784.55572
PM7_Electronic_Energy_ev	-8967.00525
PM7_Dipole_Debye	2.24239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	187.7
PM7_COSMO_Volue_cubic_ang	186.45
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	9.061
PM7_Global_Hardness_ev	4.5305
PM7_Global_Softness_ev	0.2207261891623441
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.132625
PM7_Electrophilicity_ev	2.6019071018651365
OPENEYE_Name	4-(hydroxymethyl)benzamidine
SMILES	c1cc(ccc1C(=N)N)CO
Canonical_SMILES	OCc1ccc(cc1)C(=N)N
InChI	1/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)/f/h9H,10H2
InChI_3D	1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,9,10,11/E:(1,2)(3,4)(9,10)/F:m/E:(1,2)(3,4)/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;w7;s7;s8;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.866,-2,0;1.299,-1.25,0;.866,-2,0;-.433,4.2604,0;
Duplicates	DB02585_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02585_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02585_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02585_s0_p0.sdf