CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4373 (1723)

Formula C₁₂H₁₇NO₆

MW 271.27

InChIKey HBCFZAXOSTUEHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -1.58472

PSA 123.17

MR 61.7002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.38263

PM7_Total_Energy_ev -3660.07685

PM7_Electronic_Energy_ev -24941.68753

PM7_Dipole_Debye 4.90726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.48

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 274.18

PM7_COSMO_Volue_cubic_ang 313.2

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 10.48

PM7_Energy_Gap_ev 10.521

PM7_Global_Hardness_ev 5.2605

PM7_Global_Softness_ev 0.190095998479232

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -1.315125

PM7_Electrophilicity_ev 2.589409775686722

OPENEYE_Name (1~{R})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycyclopent-2-ene-1-carbonitrile

SMILES C(#N)C1(C=CCC1)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@]2(C#N)C=CCC2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2

InChI_3D 1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1

AuxInfo 1/0/N:2,4,3,5,12,1,9,7,6,8,10,11,13,18,16,15,17,14,19/rA:36cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;s6;s6;s7;s8;s1s3s5;s9;t1;s9s10;s6;s7;s8;s12;s10s11;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s15;s16;s17;s18;/rC:2.7144,3.6394,0;1.7153,5.6975,0;2.3549,4.9269,0;.7838,5.3294,0;.8481,4.327,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;3.6105,3.1957,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.8394,6.1818,0;2.8539,4.9585,0;.2908,5.2457,0;.6493,5.8109,0;.777,3.8321,0;.3485,4.3466,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI4373

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4373.sdf

Formula	C₁₂H₁₇NO₆
MW	271.27
InChIKey	HBCFZAXOSTUEHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-1.58472
PSA	123.17
MR	61.7002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.38263
PM7_Total_Energy_ev	-3660.07685
PM7_Electronic_Energy_ev	-24941.68753
PM7_Dipole_Debye	4.90726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.48
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	274.18
PM7_COSMO_Volue_cubic_ang	313.2
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	10.48
PM7_Energy_Gap_ev	10.521
PM7_Global_Hardness_ev	5.2605
PM7_Global_Softness_ev	0.190095998479232
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-1.315125
PM7_Electrophilicity_ev	2.589409775686722
OPENEYE_Name	(1~{R})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycyclopent-2-ene-1-carbonitrile
SMILES	C(#N)C1(C=CCC1)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@]2(C#N)C=CCC2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2
InChI_3D	1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1
AuxInfo	1/0/N:2,4,3,5,12,1,9,7,6,8,10,11,13,18,16,15,17,14,19/rA:36cCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;s6;s6;s7;s8;s1s3s5;s9;t1;s9s10;s6;s7;s8;s12;s10s11;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s15;s16;s17;s18;/rC:2.7144,3.6394,0;1.7153,5.6975,0;2.3549,4.9269,0;.7838,5.3294,0;.8481,4.327,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;3.6105,3.1957,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.8394,6.1818,0;2.8539,4.9585,0;.2908,5.2457,0;.6493,5.8109,0;.777,3.8321,0;.3485,4.3466,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI4373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4373.sdf