CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109378_s0_p0 (10067)

Formula C₁₁H₁₇NO₂

MW 195.26

InChIKey MPCPSVWSWKWJLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.8145

PSA 52.49

MR 56.6225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.57361

PM7_Total_Energy_ev -2357.46082

PM7_Electronic_Energy_ev -14033.344

PM7_Dipole_Debye 3.05257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev 0.021

PM7_COSMO_Area_square_ang 245.15

PM7_COSMO_Volue_cubic_ang 256.77

PM7_Electron_Affinity_ev -0.021

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.261298307591193

OPENEYE_Name 4-[(1~{S})-1-hydroxy-2-(isopropylamino)ethyl]phenol

SMILES c1cc(ccc1C(CNC(C)C)O)O

Canonical_SMILES O[C@@H](c1ccc(cc1)O)CNC(C)C

InChI 1/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3

InChI_3D 1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,4,9,11,5,6,10,12,13,14/E:(1,2)(3,4)(5,6)/rA:31cCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s9;s7s8;s9s11;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2,-1.75,0;0,3.0104,0;-1,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.116,-1.683,0;3.616,-2.549,0;3.799,-1.866,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;2.067,-2.866,0;2.25,-1.317,0;-.433,3.2604,0;-1.25,-2.183,0;

Duplicates CHEMBL109378_s0_p0;CHEMBL1160699_p0;CHEMBL2106513_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p0.sdf

Formula	C₁₁H₁₇NO₂
MW	195.26
InChIKey	MPCPSVWSWKWJLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.8145
PSA	52.49
MR	56.6225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.57361
PM7_Total_Energy_ev	-2357.46082
PM7_Electronic_Energy_ev	-14033.344
PM7_Dipole_Debye	3.05257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	0.021
PM7_COSMO_Area_square_ang	245.15
PM7_COSMO_Volue_cubic_ang	256.77
PM7_Electron_Affinity_ev	-0.021
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.261298307591193
OPENEYE_Name	4-[(1~{S})-1-hydroxy-2-(isopropylamino)ethyl]phenol
SMILES	c1cc(ccc1C(CNC(C)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(cc1)O)CNC(C)C
InChI	1/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3
InChI_3D	1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,4,9,11,5,6,10,12,13,14/E:(1,2)(3,4)(5,6)/rA:31cCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s9;s7s8;s9s11;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2,-1.75,0;0,3.0104,0;-1,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.116,-1.683,0;3.616,-2.549,0;3.799,-1.866,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;2.067,-2.866,0;2.25,-1.317,0;-.433,3.2604,0;-1.25,-2.183,0;
Duplicates	CHEMBL109378_s0_p0;CHEMBL1160699_p0;CHEMBL2106513_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109378_s0_p0.sdf