CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00668_p7 (729)

Formula C₉H₁₄NO₃

MW 184.21

InChIKey UCTWMZQNUQWSLP-VUJKSCADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

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 -0.67

logP -0.6756

PSA 77.3

MR 50.2892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.06665

PM7_Total_Energy_ev -2359.76062

PM7_Electronic_Energy_ev -13096.72371

PM7_Dipole_Debye 14.48855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.825

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 221.32

PM7_COSMO_Volue_cubic_ang 226.35

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 11.825

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -7.9155

PM7_Electronigativity_ev 7.9155

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 8.013190977107048

OPENEYE_Name [(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-methyl-ammonium

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

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

InChI 1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/fC9H14NO3/h10H/q+1

InChI_3D 1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,1,2,3,8,4,5,6,9,10,11,12,13/F:m/rA:27cCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s7s8;s5;s6;s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;3.2471,-.881,0;2.3818,-.3797,0;4.1124,-1.3822,0;-1.735,2.0001,0;0,3.0104,0;2.883,.4856,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;-2.1673,1.7489,0;-.433,3.2604,0;3.383,.4849,0;4.363,-.9496,0;

Duplicates DB00668_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p7.sdf

Formula	C₉H₁₄NO₃
MW	184.21
InChIKey	UCTWMZQNUQWSLP-VUJKSCADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
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	-0.67
logP	-0.6756
PSA	77.3
MR	50.2892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.06665
PM7_Total_Energy_ev	-2359.76062
PM7_Electronic_Energy_ev	-13096.72371
PM7_Dipole_Debye	14.48855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.825
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	221.32
PM7_COSMO_Volue_cubic_ang	226.35
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	11.825
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-7.9155
PM7_Electronigativity_ev	7.9155
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	8.013190977107048
OPENEYE_Name	[(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-methyl-ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C)O)O)O
Canonical_SMILES	C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/fC9H14NO3/h10H/q+1
InChI_3D	1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,1,2,3,8,4,5,6,9,10,11,12,13/F:m/rA:27cCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s7s8;s5;s6;s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;3.2471,-.881,0;2.3818,-.3797,0;4.1124,-1.3822,0;-1.735,2.0001,0;0,3.0104,0;2.883,.4856,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;-2.1673,1.7489,0;-.433,3.2604,0;3.383,.4849,0;4.363,-.9496,0;
Duplicates	DB00668_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p7.sdf