CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42697_p7 (13163)

Formula C₁₃H₂₁N₂O₃

MW 253.32

InChIKey OGMKEJTXCCFISS-ULNBLLLXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -1.6942

PSA 89.33

MR 72.3975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.34625

PM7_Total_Energy_ev -3131.61499

PM7_Electronic_Energy_ev -21789.36719

PM7_Dipole_Debye 3.10876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.018

PM7_LUMO_Energy_ev -3.736

PM7_COSMO_Area_square_ang 283.01

PM7_COSMO_Volue_cubic_ang 315.76

PM7_Electron_Affinity_ev 3.736

PM7_Ionization_Energy_ev 13.018

PM7_Energy_Gap_ev 9.282

PM7_Global_Hardness_ev 4.641

PM7_Global_Softness_ev 0.21547080370609784

PM7_Chemical_Potential_ev -8.377

PM7_Electronigativity_ev 8.377

PM7_Back_Donation_Energy_ev -1.16025

PM7_Electrophilicity_ev 7.560237987502694

OPENEYE_Name [(2~{R},3~{R},4~{S})-3,4-dihydroxypyrrolidin-2-yl]methyl-[(1~{S})-2-hydroxy-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(CO)[NH2+]CC2C(C(CN2)O)O

Canonical_SMILES OC[C@H](c1ccccc1)[NH2+]C[C@H]1NC[C@@H]([C@@H]1O)O

InChI 1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/p+1/fC13H21N2O3/h14H/q+1

InChI_3D 1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/p+1/t10-,11-,12+,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,11,7,12,6,10,13,8,9,15,14,18,16,17/E:(2,3)(4,5)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;;s6s12;s7s10;s11s13;s8;s9;s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s15;/rC:-.0628,6.0811,0;.8023,6.5827,0;-.0668,5.081,0;1.6723,6.0791,0;.8032,4.5775,0;1.6771,5.074,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;3.6927,5.0629,0;3.1918,4.1974,0;.5008,1.5426,0;2.6908,3.3319,0;.1814,-1.7406,0;2.7127,-.3666,0;4.1936,5.9284,0;-.4956,6.3315,0;.8021,7.0827,0;-.5004,4.8321,0;2.1048,6.33,0;.8012,4.0775,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;3.6245,3.9469,0;.5,2.0426,0;2.2581,3.5824,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.9441,6.3617,0;3.1236,3.0814,0;

Duplicates ChEBI42697_p7;ChEBI42787_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p7.sdf

Formula	C₁₃H₂₁N₂O₃
MW	253.32
InChIKey	OGMKEJTXCCFISS-ULNBLLLXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-1.6942
PSA	89.33
MR	72.3975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.34625
PM7_Total_Energy_ev	-3131.61499
PM7_Electronic_Energy_ev	-21789.36719
PM7_Dipole_Debye	3.10876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.018
PM7_LUMO_Energy_ev	-3.736
PM7_COSMO_Area_square_ang	283.01
PM7_COSMO_Volue_cubic_ang	315.76
PM7_Electron_Affinity_ev	3.736
PM7_Ionization_Energy_ev	13.018
PM7_Energy_Gap_ev	9.282
PM7_Global_Hardness_ev	4.641
PM7_Global_Softness_ev	0.21547080370609784
PM7_Chemical_Potential_ev	-8.377
PM7_Electronigativity_ev	8.377
PM7_Back_Donation_Energy_ev	-1.16025
PM7_Electrophilicity_ev	7.560237987502694
OPENEYE_Name	[(2~{R},3~{R},4~{S})-3,4-dihydroxypyrrolidin-2-yl]methyl-[(1~{S})-2-hydroxy-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(CO)[NH2+]CC2C(C(CN2)O)O
Canonical_SMILES	OC[C@H](c1ccccc1)[NH2+]C[C@H]1NC[C@@H]([C@@H]1O)O
InChI	1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/p+1/fC13H21N2O3/h14H/q+1
InChI_3D	1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/p+1/t10-,11-,12+,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,11,7,12,6,10,13,8,9,15,14,18,16,17/E:(2,3)(4,5)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;;s6s12;s7s10;s11s13;s8;s9;s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s15;/rC:-.0628,6.0811,0;.8023,6.5827,0;-.0668,5.081,0;1.6723,6.0791,0;.8032,4.5775,0;1.6771,5.074,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;3.6927,5.0629,0;3.1918,4.1974,0;.5008,1.5426,0;2.6908,3.3319,0;.1814,-1.7406,0;2.7127,-.3666,0;4.1936,5.9284,0;-.4956,6.3315,0;.8021,7.0827,0;-.5004,4.8321,0;2.1048,6.33,0;.8012,4.0775,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;3.6245,3.9469,0;.5,2.0426,0;2.2581,3.5824,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.9441,6.3617,0;3.1236,3.0814,0;
Duplicates	ChEBI42697_p7;ChEBI42787_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p7.sdf