CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45008_p7 (13475)

Formula C₁₁H₁₇N₂O₃

MW 225.27

InChIKey SQENVZNKXLCDLF-SKRKMZNVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 0.12

PSA 103.32

MR 64.0912

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.56064

PM7_Total_Energy_ev -2832.3052

PM7_Electronic_Energy_ev -18494.40796

PM7_Dipole_Debye 5.04171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.871

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 243.22

PM7_COSMO_Volue_cubic_ang 271.71

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 11.871

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 7.601134010403765

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol

SMILES c1cc(ccc1C2C(C(C([NH2+]2)CO)O)O)N

Canonical_SMILES OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1ccc(cc1)N

InChI 1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/p+1/fC11H17N2O3/h13H/q+1

InChI_3D 1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/p+1/t8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,6,10,7,9,8,13,12,16,15,14/E:(1,2)(3,4)/F:m/E:m/rA:33cCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s10;s7s10;s6;s8;s9;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;s12;/rC:-2.7126,.8316,0;-2.0079,-.7538,0;-3.6312,.4233,0;-2.9264,-1.1621,0;-1.9056,.241,0;-3.7427,-.5756,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-4.6565,-.9818,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-2.6593,1.3288,0;-1.6031,-1.0474,0;-4.0346,.7186,0;-2.9775,-1.6595,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.1654,1.9134,0;-5.0608,-.6877,0;-4.7091,-1.479,0;.638,-1.9443,0;2.8664,-.8424,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates ChEBI45008_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p7.sdf

Formula	C₁₁H₁₇N₂O₃
MW	225.27
InChIKey	SQENVZNKXLCDLF-SKRKMZNVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	0.12
PSA	103.32
MR	64.0912
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.56064
PM7_Total_Energy_ev	-2832.3052
PM7_Electronic_Energy_ev	-18494.40796
PM7_Dipole_Debye	5.04171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.871
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	243.22
PM7_COSMO_Volue_cubic_ang	271.71
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	11.871
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	7.601134010403765
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILES	c1cc(ccc1C2C(C(C([NH2+]2)CO)O)O)N
Canonical_SMILES	OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)c1ccc(cc1)N
InChI	1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/p+1/fC11H17N2O3/h13H/q+1
InChI_3D	1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/p+1/t8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,6,10,7,9,8,13,12,16,15,14/E:(1,2)(3,4)/F:m/E:m/rA:33cCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s10;s7s10;s6;s8;s9;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;s12;/rC:-2.7126,.8316,0;-2.0079,-.7538,0;-3.6312,.4233,0;-2.9264,-1.1621,0;-1.9056,.241,0;-3.7427,-.5756,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-4.6565,-.9818,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-2.6593,1.3288,0;-1.6031,-1.0474,0;-4.0346,.7186,0;-2.9775,-1.6595,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.1654,1.9134,0;-5.0608,-.6877,0;-4.7091,-1.479,0;.638,-1.9443,0;2.8664,-.8424,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	ChEBI45008_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p7.sdf