CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6792_s0_p0 (3055)

Formula C₁₁H₁₇NO₃

MW 211.26

InChIKey LMOINURANNBYCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 1.5201

PSA 72.72

MR 58.6455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.11574

PM7_Total_Energy_ev -2652.91303

PM7_Electronic_Energy_ev -15887.22056

PM7_Dipole_Debye 1.62079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 255.74

PM7_COSMO_Volue_cubic_ang 267.68

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.540989424309521

OPENEYE_Name 5-[(1~{S})-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)C(CNC(C)C)O

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

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/t11-/m1/s1

AuxInfo 1/0/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)/rA:32cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.8289,-1.3743,0;-3.8314,.3592,0;-2.5981,-.505,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-3.4634,-1.0063,0;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;-5.2623,-1.1249,0;-4.3955,-1.6236,0;-5.0783,-1.8077,0;-3.398,.1099,0;-4.2648,.6086,0;-3.582,.7926,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;-4.7635,-.2582,0;-3.4627,-1.5063,0;2.1662,.2456,0;-.433,3.2604,0;-1.4809,-1.3024,0;

Duplicates ChEBI6792_s0_p0;ChEBI83329_s0_p0;ChEBI83330_p0;ChEBI83331_p0;ChEBI83333_m2_p0;ChEBI83333_m3_p0;ChEBI83337_m2_p0;ChEBI83337_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6792_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6792_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6792_s0_p0.sdf

Formula	C₁₁H₁₇NO₃
MW	211.26
InChIKey	LMOINURANNBYCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	1.5201
PSA	72.72
MR	58.6455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.11574
PM7_Total_Energy_ev	-2652.91303
PM7_Electronic_Energy_ev	-15887.22056
PM7_Dipole_Debye	1.62079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	255.74
PM7_COSMO_Volue_cubic_ang	267.68
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.540989424309521
OPENEYE_Name	5-[(1~{S})-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)C(CNC(C)C)O
Canonical_SMILES	O[C@@H](c1cc(O)cc(c1)O)CNC(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
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/t11-/m1/s1
AuxInfo	1/0/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)/rA:32cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.8289,-1.3743,0;-3.8314,.3592,0;-2.5981,-.505,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-3.4634,-1.0063,0;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;-5.2623,-1.1249,0;-4.3955,-1.6236,0;-5.0783,-1.8077,0;-3.398,.1099,0;-4.2648,.6086,0;-3.582,.7926,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;-4.7635,-.2582,0;-3.4627,-1.5063,0;2.1662,.2456,0;-.433,3.2604,0;-1.4809,-1.3024,0;
Duplicates	ChEBI6792_s0_p0;ChEBI83329_s0_p0;ChEBI83330_p0;ChEBI83331_p0;ChEBI83333_m2_p0;ChEBI83333_m3_p0;ChEBI83337_m2_p0;ChEBI83337_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6792_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6792_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6792_s0_p0.sdf