CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07621_p0 (7099)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey LENAVORGWBTPJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 2.5006

PSA 52.05

MR 49.6124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.64256

PM7_Total_Energy_ev -2029.61263

PM7_Electronic_Energy_ev -11113.13037

PM7_Dipole_Debye 3.60706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 210.68

PM7_COSMO_Volue_cubic_ang 211.7

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.9978880894060014

OPENEYE_Name [5-(3-pyridyl)-2-furyl]methanamine

SMILES c1cc(cnc1)c2ccc(o2)CN

Canonical_SMILES NCc1ccc(o1)c1cccnc1

InChI 1/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2

InChI_3D 1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2

AuxInfo 1/0/N:1,2,4,3,5,10,6,7,9,8,12,11,13/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;s9;d5s6;s10;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;/rC:-.8675,.4975,0;;1.8329,-.9987,0;2.8121,-1.2087,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.3166,-.3435,0;4.3114,-.2422,0;0,2.0104,0;5.3063,-.1409,0;2.6461,.4046,0;-1.3001,.2469,0;0,-.5,0;1.4602,-1.3321,0;3.0141,-1.6661,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3621,-.7396,0;4.2608,.2552,0;5.5111,.3152,0;5.5989,-.5464,0;

Duplicates DB07621_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p0.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	LENAVORGWBTPJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	2.5006
PSA	52.05
MR	49.6124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.64256
PM7_Total_Energy_ev	-2029.61263
PM7_Electronic_Energy_ev	-11113.13037
PM7_Dipole_Debye	3.60706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	210.68
PM7_COSMO_Volue_cubic_ang	211.7
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.9978880894060014
OPENEYE_Name	[5-(3-pyridyl)-2-furyl]methanamine
SMILES	c1cc(cnc1)c2ccc(o2)CN
Canonical_SMILES	NCc1ccc(o1)c1cccnc1
InChI	1/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
InChI_3D	1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
AuxInfo	1/0/N:1,2,4,3,5,10,6,7,9,8,12,11,13/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;s9;d5s6;s10;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;/rC:-.8675,.4975,0;;1.8329,-.9987,0;2.8121,-1.2087,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.3166,-.3435,0;4.3114,-.2422,0;0,2.0104,0;5.3063,-.1409,0;2.6461,.4046,0;-1.3001,.2469,0;0,-.5,0;1.4602,-1.3321,0;3.0141,-1.6661,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3621,-.7396,0;4.2608,.2552,0;5.5111,.3152,0;5.5989,-.5464,0;
Duplicates	DB07621_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p0.sdf