CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190246_p7 (104343)

Formula C₁₃H₂₄NO₈

MW 322.33

InChIKey OCTNNXHKAOLDJL-HOYVHUIENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.77

logP -5.5851

PSA 167.45

MR 73.18

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.95658

PM7_Total_Energy_ev -4462.59049

PM7_Electronic_Energy_ev -32936.82655

PM7_Dipole_Debye 4.98897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.26

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 320.88

PM7_COSMO_Volue_cubic_ang 370.22

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 13.26

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -8.534

PM7_Electronigativity_ev 8.534

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 7.705158273381295

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

SMILES C1=C(C(C(C(C1[NH2+]C2COC(C(C2O)O)CO)O)O)O)CO

Canonical_SMILES OC[C@H]1OC[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/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2/p+1/fC13H24NO8/h14H/q+1

InChI_3D 1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2/p+1/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1

AuxInfo 1/1/N:1,12,13,3,2,4,6,11,5,7,9,10,8,14,21,22,16,17,19,20,18,15/F:m/rA:46cCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;s3s11;s5;s7;s8;s9;s10;s12;s13;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s14;/rC:-4.3149,.1019,0;-5.178,-.4031,0;-.8675,1.5027,0;-4.3149,1.1019,0;-6.05,.0969,0;-.8675,.4975,0;-5.1869,1.602,0;-6.0589,1.102,0;;.8675,.4975,0;.8675,1.5027,0;-5.1704,-2.1531,0;1.4725,3.1448,0;-2.5912,.7997,0;0,2.0104,0;-6.3875,-.8444,0;-6.3104,2.9437,0;-7.7808,.7898,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.1661,-3.1531,0;1.8182,4.0831,0;-3.8812,-.1468,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-4.1448,1.5721,0;-6.543,.1804,0;-1.0376,.0273,0;-4.8659,1.9853,0;-6.2303,1.5717,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-4.6704,-2.1509,0;-5.6704,-2.1553,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.5049,1.2922,0;-6.8794,-.9336,0;-6.1389,3.4134,0;-8.1041,1.1712,0;.9521,-1.8113,0;2.9122,.4164,0;-4.732,-3.4012,0;1.4983,4.4674,0;-2.6776,.3072,0;

Duplicates ChEBI190246_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p7.sdf

Formula	C₁₃H₂₄NO₈
MW	322.33
InChIKey	OCTNNXHKAOLDJL-HOYVHUIENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.77
logP	-5.5851
PSA	167.45
MR	73.18
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.95658
PM7_Total_Energy_ev	-4462.59049
PM7_Electronic_Energy_ev	-32936.82655
PM7_Dipole_Debye	4.98897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.26
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	320.88
PM7_COSMO_Volue_cubic_ang	370.22
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	13.26
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-8.534
PM7_Electronigativity_ev	8.534
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	7.705158273381295
OPENEYE_Name	[(3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2COC(C(C2O)O)CO)O)O)O)CO
Canonical_SMILES	OC[C@H]1OC[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/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2/p+1/fC13H24NO8/h14H/q+1
InChI_3D	1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2/p+1/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1
AuxInfo	1/1/N:1,12,13,3,2,4,6,11,5,7,9,10,8,14,21,22,16,17,19,20,18,15/F:m/rA:46cCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;s3s11;s5;s7;s8;s9;s10;s12;s13;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s14;/rC:-4.3149,.1019,0;-5.178,-.4031,0;-.8675,1.5027,0;-4.3149,1.1019,0;-6.05,.0969,0;-.8675,.4975,0;-5.1869,1.602,0;-6.0589,1.102,0;;.8675,.4975,0;.8675,1.5027,0;-5.1704,-2.1531,0;1.4725,3.1448,0;-2.5912,.7997,0;0,2.0104,0;-6.3875,-.8444,0;-6.3104,2.9437,0;-7.7808,.7898,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.1661,-3.1531,0;1.8182,4.0831,0;-3.8812,-.1468,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-4.1448,1.5721,0;-6.543,.1804,0;-1.0376,.0273,0;-4.8659,1.9853,0;-6.2303,1.5717,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-4.6704,-2.1509,0;-5.6704,-2.1553,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.5049,1.2922,0;-6.8794,-.9336,0;-6.1389,3.4134,0;-8.1041,1.1712,0;.9521,-1.8113,0;2.9122,.4164,0;-4.732,-3.4012,0;1.4983,4.4674,0;-2.6776,.3072,0;
Duplicates	ChEBI190246_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190246_p7.sdf