CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00221_s0_p7 (159)

Formula C₁₃H₂₂NO₃

MW 240.32

InChIKey HUYWAWARQUIQLE-UACMFACMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 1.29

logP 0.8816

PSA 77.3

MR 69.5172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.81249

PM7_Total_Energy_ev -2960.07312

PM7_Electronic_Energy_ev -20362.34896

PM7_Dipole_Debye 10.57369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.72

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 279.37

PM7_COSMO_Volue_cubic_ang 317.94

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 11.72

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -7.5925

PM7_Electronigativity_ev 7.5925

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 6.983168534221684

OPENEYE_Name [(1~{S})-1-[(~{S})-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-isopropyl-ammonium

SMILES c1cc(c(cc1C(C(CC)[NH2+]C(C)C)O)O)O

Canonical_SMILES CC[C@@H]([C@H](c1ccc(c(c1)O)O)O)[NH2+]C(C)C

InChI 1/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1/fC13H22NO3/h14H/q+1

InChI_3D 1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1/t10-,13-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,3,12,4,13,5,6,11,14,15,16,17/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s4;s8s9;s10s11;s12s13;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3287,-1.5075,0;2.4609,-2.7369,0;.7303,-1.7344,0;3.4634,-1.0063,0;1.7328,-.0038,0;1.5956,-2.2356,0;2.5981,-.505,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;2.2103,-3.1695,0;2.7115,-2.3042,0;2.8935,-2.9875,0;.9809,-1.3017,0;.4797,-2.167,0;.2976,-1.4837,0;3.2128,-1.4389,0;3.714,-.5736,0;1.4822,-.4364,0;1.345,-2.6683,0;2.8487,-.0724,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;2.5295,-1.6209,0;

Duplicates DB00221_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p7.sdf

Formula	C₁₃H₂₂NO₃
MW	240.32
InChIKey	HUYWAWARQUIQLE-UACMFACMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	1.29
logP	0.8816
PSA	77.3
MR	69.5172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.81249
PM7_Total_Energy_ev	-2960.07312
PM7_Electronic_Energy_ev	-20362.34896
PM7_Dipole_Debye	10.57369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.72
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	279.37
PM7_COSMO_Volue_cubic_ang	317.94
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	11.72
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-7.5925
PM7_Electronigativity_ev	7.5925
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	6.983168534221684
OPENEYE_Name	[(1~{S})-1-[(~{S})-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-isopropyl-ammonium
SMILES	c1cc(c(cc1C(C(CC)[NH2+]C(C)C)O)O)O
Canonical_SMILES	CC[C@@H]([C@H](c1ccc(c(c1)O)O)O)[NH2+]C(C)C
InChI	1/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1/fC13H22NO3/h14H/q+1
InChI_3D	1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1/t10-,13-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,3,12,4,13,5,6,11,14,15,16,17/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s4;s8s9;s10s11;s12s13;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3287,-1.5075,0;2.4609,-2.7369,0;.7303,-1.7344,0;3.4634,-1.0063,0;1.7328,-.0038,0;1.5956,-2.2356,0;2.5981,-.505,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;2.2103,-3.1695,0;2.7115,-2.3042,0;2.8935,-2.9875,0;.9809,-1.3017,0;.4797,-2.167,0;.2976,-1.4837,0;3.2128,-1.4389,0;3.714,-.5736,0;1.4822,-.4364,0;1.345,-2.6683,0;2.8487,-.0724,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;2.5295,-1.6209,0;
Duplicates	DB00221_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p7.sdf