CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00816_s0_p7 (924)

Formula C₁₁H₁₈NO₃

MW 212.27

InChIKey LMOINURANNBYCM-UHPFKGAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

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 0.04

logP 0.103

PSA 77.3

MR 59.9032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.31956

PM7_Total_Energy_ev -2660.3444

PM7_Electronic_Energy_ev -16294.94339

PM7_Dipole_Debye 10.56239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.196

PM7_LUMO_Energy_ev -3.745

PM7_COSMO_Area_square_ang 255.05

PM7_COSMO_Volue_cubic_ang 271.49

PM7_Electron_Affinity_ev 3.745

PM7_Ionization_Energy_ev 12.196

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -7.9705

PM7_Electronigativity_ev 7.9705

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 7.517319873387764

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

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

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

InChI 1/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/fC11H18NO3/h12H/q+1

InChI_3D 1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,9,11,4,5,6,10,12,13,14,15/E:(1,2)(3,4)(9,10)(13,14)/F:m/E:m/rA:33cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s9;s7s8;s9s11;s5;s6;s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.7353,1.7268,0;-4.4659,.7243,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.6006,1.2256,0;-3.0994,.3603,0;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9859,2.1595,0;-2.4847,1.2942,0;-2.3027,1.9775,0;-4.2153,.2917,0;-4.7165,1.157,0;-4.8986,.4737,0;-2.3475,-.9377,0;-3.0307,-.7556,0;-1.9834,.4289,0;-3.8512,1.6582,0;-3.532,.1097,0;2.1662,.2456,0;-.433,3.2604,0;-1.4809,-1.3024,0;-2.6667,.6109,0;

Duplicates DB00816_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00816_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00816_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00816_s0_p7.sdf

Formula	C₁₁H₁₈NO₃
MW	212.27
InChIKey	LMOINURANNBYCM-UHPFKGAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
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	0.04
logP	0.103
PSA	77.3
MR	59.9032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.31956
PM7_Total_Energy_ev	-2660.3444
PM7_Electronic_Energy_ev	-16294.94339
PM7_Dipole_Debye	10.56239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.196
PM7_LUMO_Energy_ev	-3.745
PM7_COSMO_Area_square_ang	255.05
PM7_COSMO_Volue_cubic_ang	271.49
PM7_Electron_Affinity_ev	3.745
PM7_Ionization_Energy_ev	12.196
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-7.9705
PM7_Electronigativity_ev	7.9705
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	7.517319873387764
OPENEYE_Name	[(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-isopropyl-ammonium
SMILES	c1c(cc(cc1O)O)C(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@H](c1cc(O)cc(c1)O)C[NH2+]C(C)C
InChI	1/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/fC11H18NO3/h12H/q+1
InChI_3D	1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,9,11,4,5,6,10,12,13,14,15/E:(1,2)(3,4)(9,10)(13,14)/F:m/E:m/rA:33cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s9;s7s8;s9s11;s5;s6;s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.7353,1.7268,0;-4.4659,.7243,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.6006,1.2256,0;-3.0994,.3603,0;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9859,2.1595,0;-2.4847,1.2942,0;-2.3027,1.9775,0;-4.2153,.2917,0;-4.7165,1.157,0;-4.8986,.4737,0;-2.3475,-.9377,0;-3.0307,-.7556,0;-1.9834,.4289,0;-3.8512,1.6582,0;-3.532,.1097,0;2.1662,.2456,0;-.433,3.2604,0;-1.4809,-1.3024,0;-2.6667,.6109,0;
Duplicates	DB00816_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00816_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00816_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00816_s0_p7.sdf