CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07621_p7 (7100)

Formula C₁₀H₁₁N₂O

MW 175.21

InChIKey LENAVORGWBTPJR-BSAOCRTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.0835

PSA 53.67

MR 50.8701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.2609

PM7_Total_Energy_ev -2036.31061

PM7_Electronic_Energy_ev -11394.44386

PM7_Dipole_Debye 13.81787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.39

PM7_LUMO_Energy_ev -4.25

PM7_COSMO_Area_square_ang 212.04

PM7_COSMO_Volue_cubic_ang 212.81

PM7_Electron_Affinity_ev 4.25

PM7_Ionization_Energy_ev 12.39

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -8.32

PM7_Electronigativity_ev 8.32

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 8.503980343980343

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

SMILES c1cc(cnc1)c2ccc(o2)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(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/p+1/fC10H11N2O/h11H/q+1

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

AuxInfo 1/1/N:1,2,4,3,5,10,6,7,9,8,12,11,13/F:m/rA:24nCCCCCCCCCCNN+OHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;s9;d5s6;s10;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;s12;/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;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;2.7658,-2.3256,0;3.6792,-1.9185,0;3.1728,-3.239,0;4.0862,-2.8319,0;3.8331,-3.4921,0;

Duplicates DB07621_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p7.sdf

Formula	C₁₀H₁₁N₂O
MW	175.21
InChIKey	LENAVORGWBTPJR-BSAOCRTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.0835
PSA	53.67
MR	50.8701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.2609
PM7_Total_Energy_ev	-2036.31061
PM7_Electronic_Energy_ev	-11394.44386
PM7_Dipole_Debye	13.81787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.39
PM7_LUMO_Energy_ev	-4.25
PM7_COSMO_Area_square_ang	212.04
PM7_COSMO_Volue_cubic_ang	212.81
PM7_Electron_Affinity_ev	4.25
PM7_Ionization_Energy_ev	12.39
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-8.32
PM7_Electronigativity_ev	8.32
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	8.503980343980343
OPENEYE_Name	[5-(3-pyridyl)-2-furyl]methylammonium
SMILES	c1cc(cnc1)c2ccc(o2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(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/p+1/fC10H11N2O/h11H/q+1
InChI_3D	1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2/p+1
AuxInfo	1/1/N:1,2,4,3,5,10,6,7,9,8,12,11,13/F:m/rA:24nCCCCCCCCCCNN+OHHHHHHHHHHH/rB:d1;;s3;s1;;s2d6;d3s7;d4;s9;d5s6;s10;s8s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;s12;s12;/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;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;2.7658,-2.3256,0;3.6792,-1.9185,0;3.1728,-3.239,0;4.0862,-2.8319,0;3.8331,-3.4921,0;
Duplicates	DB07621_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07621_p7.sdf