CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07617_p0 (7093)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey MDGMPFRIYUFRRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.4519

PSA 38.06

MR 54.5137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.7079

PM7_Total_Energy_ev -2179.28253

PM7_Electronic_Energy_ev -12461.60755

PM7_Dipole_Debye 0.8359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 232.02

PM7_COSMO_Volue_cubic_ang 233.2

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.8270796209697266

OPENEYE_Name ~{N}-methyl-1-[5-(3-pyridyl)-2-furyl]methanamine

SMILES c1cc(cnc1)c2ccc(o2)CNC

Canonical_SMILES CNCc1ccc(o1)c1cccnc1

InChI 1/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3

InChI_3D 1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3

AuxInfo 1/0/N:10,1,2,4,3,5,6,11,7,9,8,13,12,14/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;s9;d5s6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;/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;5.8914,-.9518,0;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;6.2969,-.6593,0;5.486,-1.2444,0;6.184,-1.3573,0;4.3621,-.7396,0;4.2608,.2552,0;5.5111,.3152,0;

Duplicates DB07617_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p0.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	MDGMPFRIYUFRRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.4519
PSA	38.06
MR	54.5137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.7079
PM7_Total_Energy_ev	-2179.28253
PM7_Electronic_Energy_ev	-12461.60755
PM7_Dipole_Debye	0.8359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	232.02
PM7_COSMO_Volue_cubic_ang	233.2
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.8270796209697266
OPENEYE_Name	~{N}-methyl-1-[5-(3-pyridyl)-2-furyl]methanamine
SMILES	c1cc(cnc1)c2ccc(o2)CNC
Canonical_SMILES	CNCc1ccc(o1)c1cccnc1
InChI	1/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
InChI_3D	1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
AuxInfo	1/0/N:10,1,2,4,3,5,6,11,7,9,8,13,12,14/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;s9;d5s6;s10s11;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;/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;5.8914,-.9518,0;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;6.2969,-.6593,0;5.486,-1.2444,0;6.184,-1.3573,0;4.3621,-.7396,0;4.2608,.2552,0;5.5111,.3152,0;
Duplicates	DB07617_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07617_p0.sdf