CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01509_s0_p7 (1711)

Formula C₁₀H₁₄NO₂

MW 180.23

InChIKey NGBBVGZWCFBOGO-SGWHFWNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 0.5882

PSA 46.1

MR 51.0501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.72008

PM7_Total_Energy_ev -2186.64709

PM7_Electronic_Energy_ev -12611.80554

PM7_Dipole_Debye 17.68829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.516

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 213.66

PM7_COSMO_Volue_cubic_ang 223.66

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 11.516

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -7.653

PM7_Electronigativity_ev 7.653

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 7.580689748899819

OPENEYE_Name [(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]ammonium

SMILES c1cc2c(cc1CC(C)[NH3+])OCO2

Canonical_SMILES C[C@@H](Cc1ccc2c(c1)OCO2)[NH3+]

InChI 1/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/p+1/fC10H14NO2/h11H/q+1

InChI_3D 1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,1,2,9,3,7,10,4,5,6,11,12,13/F:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8s9;s10;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.2319,-1.1429,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.1633,-2.2588,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;-.9788,-3.3062,0;

Duplicates DB01509_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p7.sdf

Formula	C₁₀H₁₄NO₂
MW	180.23
InChIKey	NGBBVGZWCFBOGO-SGWHFWNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	0.5882
PSA	46.1
MR	51.0501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.72008
PM7_Total_Energy_ev	-2186.64709
PM7_Electronic_Energy_ev	-12611.80554
PM7_Dipole_Debye	17.68829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.516
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	213.66
PM7_COSMO_Volue_cubic_ang	223.66
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	11.516
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-7.653
PM7_Electronigativity_ev	7.653
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	7.580689748899819
OPENEYE_Name	[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]ammonium
SMILES	c1cc2c(cc1CC(C)[NH3+])OCO2
Canonical_SMILES	C[C@@H](Cc1ccc2c(c1)OCO2)[NH3+]
InChI	1/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/p+1/fC10H14NO2/h11H/q+1
InChI_3D	1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,1,2,9,3,7,10,4,5,6,11,12,13/F:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8s9;s10;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.2319,-1.1429,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.1633,-2.2588,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;-.9788,-3.3062,0;
Duplicates	DB01509_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p7.sdf