CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07609_p7 (7084)

Formula C₁₂H₁₅N₂O

MW 203.26

InChIKey PJHSLLRNPASXIS-JUVYENABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 0.9861

PSA 30.47

MR 60.6727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.66909

PM7_Total_Energy_ev -2336.16711

PM7_Electronic_Energy_ev -14547.01364

PM7_Dipole_Debye 13.5431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.228

PM7_LUMO_Energy_ev -4.302

PM7_COSMO_Area_square_ang 246.86

PM7_COSMO_Volue_cubic_ang 264.51

PM7_Electron_Affinity_ev 4.302

PM7_Ionization_Energy_ev 12.228

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -8.265

PM7_Electronigativity_ev 8.265

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 8.618499242997729

OPENEYE_Name dimethyl-[[5-(3-pyridyl)-2-furyl]methyl]ammonium

SMILES c1cc(cnc1)c2ccc(o2)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccc(o1)c1cccnc1)C

InChI 1/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3/p+1/fC12H15N2O/h14H/q+1

InChI_3D 1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3/p+1

AuxInfo 1/1/N:10,11,1,2,4,3,5,6,12,7,9,8,13,14,15/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;;s9;d5s6;s10s11s12;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;;2.6456,.4044,0;3.315,-.3406,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.8154,-1.2086,0;2.7161,-3.4425,0;4.0366,-3.9488,0;3.2225,-2.122,0;0,2.0104,0;3.6295,-3.0354,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;2.7495,.8935,0;3.8123,-.2882,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5126,-2.9858,0;2.9197,-3.8992,0;2.2594,-3.646,0;3.5799,-4.1524,0;4.4933,-3.7453,0;4.2401,-4.4055,0;2.7658,-2.3256,0;3.6792,-1.9185,0;4.0862,-2.8319,0;

Duplicates DB07609_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p7.sdf

Formula	C₁₂H₁₅N₂O
MW	203.26
InChIKey	PJHSLLRNPASXIS-JUVYENABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	0.9861
PSA	30.47
MR	60.6727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.66909
PM7_Total_Energy_ev	-2336.16711
PM7_Electronic_Energy_ev	-14547.01364
PM7_Dipole_Debye	13.5431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.228
PM7_LUMO_Energy_ev	-4.302
PM7_COSMO_Area_square_ang	246.86
PM7_COSMO_Volue_cubic_ang	264.51
PM7_Electron_Affinity_ev	4.302
PM7_Ionization_Energy_ev	12.228
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-8.265
PM7_Electronigativity_ev	8.265
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	8.618499242997729
OPENEYE_Name	dimethyl-[[5-(3-pyridyl)-2-furyl]methyl]ammonium
SMILES	c1cc(cnc1)c2ccc(o2)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccc(o1)c1cccnc1)C
InChI	1/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3/p+1/fC12H15N2O/h14H/q+1
InChI_3D	1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3/p+1
AuxInfo	1/1/N:10,11,1,2,4,3,5,6,12,7,9,8,13,14,15/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;;;s9;d5s6;s10s11s12;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;;2.6456,.4044,0;3.315,-.3406,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.8154,-1.2086,0;2.7161,-3.4425,0;4.0366,-3.9488,0;3.2225,-2.122,0;0,2.0104,0;3.6295,-3.0354,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;2.7495,.8935,0;3.8123,-.2882,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5126,-2.9858,0;2.9197,-3.8992,0;2.2594,-3.646,0;3.5799,-4.1524,0;4.4933,-3.7453,0;4.2401,-4.4055,0;2.7658,-2.3256,0;3.6792,-1.9185,0;4.0862,-2.8319,0;
Duplicates	DB07609_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07609_p7.sdf