CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00871_s0_p7 (1003)

Formula C₁₂H₂₀NO₃

MW 226.29

InChIKey XWTYSIMOBUGWOL-BNYCBDBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.4931

PSA 77.3

MR 64.7482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.5822

PM7_Total_Energy_ev -2810.4468

PM7_Electronic_Energy_ev -18173.0306

PM7_Dipole_Debye 9.57921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.169

PM7_LUMO_Energy_ev -3.645

PM7_COSMO_Area_square_ang 267.94

PM7_COSMO_Volue_cubic_ang 293.61

PM7_Electron_Affinity_ev 3.645

PM7_Ionization_Energy_ev 12.169

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -7.907

PM7_Electronigativity_ev 7.907

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 7.33466083998123

OPENEYE_Name ~{tert}-butyl-[(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]ammonium

SMILES c1c(cc(cc1O)O)C(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@H](c1cc(O)cc(c1)O)C[NH2+]C(C)(C)C

InChI 1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1/fC12H20NO3/h13H/q+1

InChI_3D 1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,4,5,6,11,12,13,14,15,16/E:(1,2,3)(4,5)(9,10)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s10;s7s8s9;s10s12;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;s16;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;-4.1124,-1.3822,0;1.7328,-.0038,0;0,3.0104,0;-1.8805,-1.245,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;-3.8617,-1.8149,0;2.1662,.2456,0;-.433,3.2604,0;-2.1299,-1.6784,0;-4.363,-.9496,0;

Duplicates DB00871_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p7.sdf

Formula	C₁₂H₂₀NO₃
MW	226.29
InChIKey	XWTYSIMOBUGWOL-BNYCBDBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.4931
PSA	77.3
MR	64.7482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.5822
PM7_Total_Energy_ev	-2810.4468
PM7_Electronic_Energy_ev	-18173.0306
PM7_Dipole_Debye	9.57921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.169
PM7_LUMO_Energy_ev	-3.645
PM7_COSMO_Area_square_ang	267.94
PM7_COSMO_Volue_cubic_ang	293.61
PM7_Electron_Affinity_ev	3.645
PM7_Ionization_Energy_ev	12.169
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-7.907
PM7_Electronigativity_ev	7.907
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	7.33466083998123
OPENEYE_Name	~{tert}-butyl-[(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]ammonium
SMILES	c1c(cc(cc1O)O)C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@H](c1cc(O)cc(c1)O)C[NH2+]C(C)(C)C
InChI	1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1/fC12H20NO3/h13H/q+1
InChI_3D	1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,4,5,6,11,12,13,14,15,16/E:(1,2,3)(4,5)(9,10)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s10;s7s8s9;s10s12;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;s16;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;-4.9777,-1.8835,0;-4.1124,-1.3822,0;1.7328,-.0038,0;0,3.0104,0;-1.8805,-1.245,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;-3.8617,-1.8149,0;2.1662,.2456,0;-.433,3.2604,0;-2.1299,-1.6784,0;-4.363,-.9496,0;
Duplicates	DB00871_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p7.sdf