CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19232_p0 (7096)

Formula C₁₇H₂₂N₂O₇

MW 366.37

InChIKey CPXSBHKDEPPWIX-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.29

logP -0.6625

PSA 169.26

MR 89.9771

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.81162

PM7_Total_Energy_ev -4824.24871

PM7_Electronic_Energy_ev -38922.54998

PM7_Dipole_Debye 8.26724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 344.49

PM7_COSMO_Volue_cubic_ang 416.53

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.1467350419554907

OPENEYE_Name (2~{S})-2-amino-3-[2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1~{H}-indol-3-yl]propanoic acid

SMILES c1ccc2c(c1)c(c([nH]2)C3C(C(C(C(O3)CO)O)O)O)CC(C(=O)O)N

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)c1[nH]c2c(c1C[C@@H](C(=O)O)N)cccc2

InChI 1/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/f/h24H

InChI_3D 1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,15,16,5,6,17,7,14,8,13,12,11,10,9,19,18,26,25,24,23,20,22,21/E:(24,25)/F:1,2,3,4,15,16,5,6,17,7,14,8,13,12,11,10,9,19,18,26,25,24,23,22,20,21/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s8;s10;s11;s12;s13;s6;s14;s9s15;s7s8;s17;d9;s10s14;s9;s11;s12;s13;s16;s1;s2;s3;s4;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s19;s22;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.6207,-3.1657,0;5.0358,.5024,0;4.8592,1.492,0;5.6259,2.1341,0;6.5673,1.7967,0;6.7438,.8071,0;3.0028,-1.2636,0;7.6278,-.7032,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;5.979,.155,0;4.5988,-3.3737,0;3.9841,3.0074,0;6.4963,3.6523,0;8.3173,1.8019,0;8.133,-1.5662,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.948,.0102,0;4.3896,1.3205,0;5.2425,2.4551,0;6.6521,2.2895,0;7.213,.98,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.1963,-.9557,0;8.0594,-.4506,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;4.2341,3.4405,0;6.245,4.0845,0;8.566,2.2357,0;7.8856,-2.0007,0;

Duplicates ChEBI19232_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19232_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19232_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19232_p0.sdf

Formula	C₁₇H₂₂N₂O₇
MW	366.37
InChIKey	CPXSBHKDEPPWIX-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.29
logP	-0.6625
PSA	169.26
MR	89.9771
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.81162
PM7_Total_Energy_ev	-4824.24871
PM7_Electronic_Energy_ev	-38922.54998
PM7_Dipole_Debye	8.26724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	344.49
PM7_COSMO_Volue_cubic_ang	416.53
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.1467350419554907
OPENEYE_Name	(2~{S})-2-amino-3-[2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1~{H}-indol-3-yl]propanoic acid
SMILES	c1ccc2c(c1)c(c([nH]2)C3C(C(C(C(O3)CO)O)O)O)CC(C(=O)O)N
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)c1[nH]c2c(c1C[C@@H](C(=O)O)N)cccc2
InChI	1/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/f/h24H
InChI_3D	1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,15,16,5,6,17,7,14,8,13,12,11,10,9,19,18,26,25,24,23,20,22,21/E:(24,25)/F:1,2,3,4,15,16,5,6,17,7,14,8,13,12,11,10,9,19,18,26,25,24,23,22,20,21/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s8;s10;s11;s12;s13;s6;s14;s9s15;s7s8;s17;d9;s10s14;s9;s11;s12;s13;s16;s1;s2;s3;s4;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s19;s22;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.6207,-3.1657,0;5.0358,.5024,0;4.8592,1.492,0;5.6259,2.1341,0;6.5673,1.7967,0;6.7438,.8071,0;3.0028,-1.2636,0;7.6278,-.7032,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;5.979,.155,0;4.5988,-3.3737,0;3.9841,3.0074,0;6.4963,3.6523,0;8.3173,1.8019,0;8.133,-1.5662,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.948,.0102,0;4.3896,1.3205,0;5.2425,2.4551,0;6.6521,2.2895,0;7.213,.98,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.1963,-.9557,0;8.0594,-.4506,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;4.2341,3.4405,0;6.245,4.0845,0;8.566,2.2357,0;7.8856,-2.0007,0;
Duplicates	ChEBI19232_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19232_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19232_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19232_p0.sdf