CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188586_p7 (102894)

Formula C₁₄H₂₆NO₈

MW 336.36

InChIKey KFHKERRGDZTZQJ-QVMYITPQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.52

logP -4.585

PSA 156.45

MR 77.9102

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.16044

PM7_Total_Energy_ev -4612.43219

PM7_Electronic_Energy_ev -36445.38215

PM7_Dipole_Debye 3.81782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.441

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 325.99

PM7_COSMO_Volue_cubic_ang 389.16

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 13.441

PM7_Energy_Gap_ev 9.903

PM7_Global_Hardness_ev 4.9515

PM7_Global_Softness_ev 0.20195900232252853

PM7_Chemical_Potential_ev -8.4895

PM7_Electronigativity_ev 8.4895

PM7_Back_Donation_Energy_ev -1.237875

PM7_Electrophilicity_ev 7.27775525093406

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methoxy-2-methyl-tetrahydropyran-3-yl]-[(1~{R},4~{S},5~{R},6~{R})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium

SMILES C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC)O)O)O)O)O)CO

Canonical_SMILES CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@@H]1C=C(CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/p+1/fC14H26NO8/h15H/q+1

InChI_3D 1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/p+1/t5-,7-,8-,9+,10-,11+,12-,13-,14+/m1/s1

AuxInfo 1/1/N:12,13,1,14,10,2,3,5,4,6,8,7,9,11,15,22,17,18,20,19,21,23,16/F:m/rA:49cCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s14;s11s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s15;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;-5.3075,-1.9165,0;-1.4629,-1.1481,0;0,2.0104,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;2.5912,.7997,0;-6.1728,-1.4153,0;1.2132,2.441,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;2.9122,.4164,0;-6.1721,-.9153,0;-.9927,-1.3182,0;

Duplicates ChEBI188586_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p7.sdf

Formula	C₁₄H₂₆NO₈
MW	336.36
InChIKey	KFHKERRGDZTZQJ-QVMYITPQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.52
logP	-4.585
PSA	156.45
MR	77.9102
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.16044
PM7_Total_Energy_ev	-4612.43219
PM7_Electronic_Energy_ev	-36445.38215
PM7_Dipole_Debye	3.81782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.441
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	325.99
PM7_COSMO_Volue_cubic_ang	389.16
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	13.441
PM7_Energy_Gap_ev	9.903
PM7_Global_Hardness_ev	4.9515
PM7_Global_Softness_ev	0.20195900232252853
PM7_Chemical_Potential_ev	-8.4895
PM7_Electronigativity_ev	8.4895
PM7_Back_Donation_Energy_ev	-1.237875
PM7_Electrophilicity_ev	7.27775525093406
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methoxy-2-methyl-tetrahydropyran-3-yl]-[(1~{R},4~{S},5~{R},6~{R})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC)O)O)O)O)O)CO
Canonical_SMILES	CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@@H]1C=C(CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/p+1/fC14H26NO8/h15H/q+1
InChI_3D	1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/p+1/t5-,7-,8-,9+,10-,11+,12-,13-,14+/m1/s1
AuxInfo	1/1/N:12,13,1,14,10,2,3,5,4,6,8,7,9,11,15,22,17,18,20,19,21,23,16/F:m/rA:49cCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;s8;s5;s9;s10;;s2;s3s5;s10s11;s4;s6;s7;s8;s9;s14;s11s13;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s22;s15;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;-5.3075,-1.9165,0;-1.4629,-1.1481,0;0,2.0104,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;2.5912,.7997,0;-6.1728,-1.4153,0;1.2132,2.441,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;2.9122,.4164,0;-6.1721,-.9153,0;-.9927,-1.3182,0;
Duplicates	ChEBI188586_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188586_p7.sdf