CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2431 (594)

Formula C₁₆H₂₁NO₆

MW 323.35

InChIKey YBXVDDODTFXOHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP -0.1104

PSA 123.01

MR 82.8459

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.5679

PM7_Total_Energy_ev -4206.67068

PM7_Electronic_Energy_ev -31928.43965

PM7_Dipole_Debye 2.54772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 316.07

PM7_COSMO_Volue_cubic_ang 386.26

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.3515

PM7_Electronigativity_ev 4.3515

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.270177706510011

OPENEYE_Name [(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxypentyl] (2~{R})-2-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)C(C(=O)OCC(C(C(CO)O)O)O)C

Canonical_SMILES OC[C@H]([C@H]([C@@H](COC(=O)[C@@H](c1c[nH]c2c1cccc2)C)O)O)O

InChI 1/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3

InChI_3D 1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1

AuxInfo 1/0/N:10,1,2,3,4,5,11,12,13,6,7,8,14,15,16,9,17,19,20,21,22,18,23/rA:44cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7s9s10;s11;s12;s14s15;s5s8;d9;s11;s14;s15;s16;s9s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;2.0517,-1.5725,0;5.8347,-7.178,0;4.5988,-3.3737,0;3.0028,-1.2636,0;5.5258,-6.2269,0;4.9078,-4.3247,0;5.2168,-5.2758,0;2.6938,1.3169,0;2.6426,-2.9578,0;6.1437,-8.129,0;6.4768,-5.9179,0;5.8589,-4.0158,0;4.2657,-5.5848,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;5.3592,-7.3324,0;6.3103,-7.0235,0;4.1233,-3.5282,0;5.0744,-3.2192,0;3.4783,-1.1091,0;5.0502,-6.3814,0;4.4323,-4.4792,0;5.6923,-5.1213,0;2.8483,1.7924,0;5.8091,-8.5006,0;6.8484,-6.2525,0;5.9629,-3.5267,0;4.1617,-6.0739,0;

Duplicates ChEBI2431

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2431.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2431.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2431.sdf

Formula	C₁₆H₂₁NO₆
MW	323.35
InChIKey	YBXVDDODTFXOHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	-0.1104
PSA	123.01
MR	82.8459
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.5679
PM7_Total_Energy_ev	-4206.67068
PM7_Electronic_Energy_ev	-31928.43965
PM7_Dipole_Debye	2.54772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	316.07
PM7_COSMO_Volue_cubic_ang	386.26
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.3515
PM7_Electronigativity_ev	4.3515
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.270177706510011
OPENEYE_Name	[(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxypentyl] (2~{R})-2-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(=O)OCC(C(C(CO)O)O)O)C
Canonical_SMILES	OC[C@H]([C@H]([C@@H](COC(=O)[C@@H](c1c[nH]c2c1cccc2)C)O)O)O
InChI	1/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3
InChI_3D	1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1
AuxInfo	1/0/N:10,1,2,3,4,5,11,12,13,6,7,8,14,15,16,9,17,19,20,21,22,18,23/rA:44cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7s9s10;s11;s12;s14s15;s5s8;d9;s11;s14;s15;s16;s9s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;2.0517,-1.5725,0;5.8347,-7.178,0;4.5988,-3.3737,0;3.0028,-1.2636,0;5.5258,-6.2269,0;4.9078,-4.3247,0;5.2168,-5.2758,0;2.6938,1.3169,0;2.6426,-2.9578,0;6.1437,-8.129,0;6.4768,-5.9179,0;5.8589,-4.0158,0;4.2657,-5.5848,0;4.2899,-2.4226,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;5.3592,-7.3324,0;6.3103,-7.0235,0;4.1233,-3.5282,0;5.0744,-3.2192,0;3.4783,-1.1091,0;5.0502,-6.3814,0;4.4323,-4.4792,0;5.6923,-5.1213,0;2.8483,1.7924,0;5.8091,-8.5006,0;6.8484,-6.2525,0;5.9629,-3.5267,0;4.1617,-6.0739,0;
Duplicates	ChEBI2431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2431.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2431.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2431.sdf