CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29703_p7 (8778)

Formula C₂₀H₃₆NO₁₃

MW 498.5

InChIKey JARYYMUOCXVXNK-CLIVNGRNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 12

HB_Acceptor 11

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.63

logP -7.7789

PSA 257.6

MR 110.447

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.49274

PM7_Total_Energy_ev -6961.38149

PM7_Electronic_Energy_ev -64869.85329

PM7_Dipole_Debye 9.25743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.726

PM7_LUMO_Energy_ev -3.381

PM7_COSMO_Area_square_ang 453.6

PM7_COSMO_Volue_cubic_ang 565.82

PM7_Electron_Affinity_ev 3.381

PM7_Ionization_Energy_ev 12.726

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -8.0535

PM7_Electronigativity_ev 8.0535

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 6.940488202247191

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{R},5~{R})-2,3-dihydroxy-5-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexyl]-[(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+]C2CC(C(C(C2O)O)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)CO

Canonical_SMILES OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/fC20H36NO13/h21H/q+1

InChI_3D 1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:1,3,18,19,20,2,6,4,7,16,5,8,11,14,9,13,12,15,10,17,21,31,32,33,23,24,26,29,25,28,27,30,22,34/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s3;s4;s5s8;s6;s7;s10s11;;s13;s13;s14;s15;s2;s6;s16;s4s7;s16s17;s5;s8;s9;s11;s12;s13;s14;s15;s18;s19;s20;s10s17;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s21;/rC:7.0129,5.4381,0;7.8804,5.9355,0;3.5533,4.0728,0;7.0041,4.4381,0;8.748,5.4277,0;2.6858,3.5754,0;3.5621,5.0728,0;7.8716,3.9303,0;8.748,4.4226,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8182,5.0883,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8882,7.6855,0;3.8053,2.2304,0;-1.4725,3.1448,0;5.2831,4.7554,0;0,2.0104,0;9.0937,6.3661,0;8.9833,2.5788,0;10.4726,4.7197,0;1.5829,6.9321,0;.0936,4.7912,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;7.8927,8.6854,0;4.4451,1.4618,0;-1.8182,4.0831,0;1.2132,2.441,0;6.5813,5.6906,0;4.0463,4.1563,0;3.722,3.6021,0;6.8298,3.9694,0;9.2402,5.3399,0;2.3625,3.194,0;3.7363,5.5415,0;7.5472,3.5498,0;8.9153,3.9514,0;1.326,4.1709,0;3.019,5.961,0;1.6509,5.5595,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.3882,7.6877,0;8.3882,7.6832,0;4.1896,2.5503,0;3.421,1.9105,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.1924,4.2637,0;9.5864,6.451,0;8.8076,2.1106,0;10.7924,4.3354,0;1.7585,7.4003,0;-.2263,5.1755,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.4608,8.9374,0;4.9378,1.5467,0;-2.311,4.168,0;5.3738,5.2471,0;

Duplicates ChEBI29703_p7;ChEBI90869

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p7.sdf

Formula	C₂₀H₃₆NO₁₃
MW	498.5
InChIKey	JARYYMUOCXVXNK-CLIVNGRNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	12
HB_Acceptor	11
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.63
logP	-7.7789
PSA	257.6
MR	110.447
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.49274
PM7_Total_Energy_ev	-6961.38149
PM7_Electronic_Energy_ev	-64869.85329
PM7_Dipole_Debye	9.25743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.726
PM7_LUMO_Energy_ev	-3.381
PM7_COSMO_Area_square_ang	453.6
PM7_COSMO_Volue_cubic_ang	565.82
PM7_Electron_Affinity_ev	3.381
PM7_Ionization_Energy_ev	12.726
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-8.0535
PM7_Electronigativity_ev	8.0535
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	6.940488202247191
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{R},5~{R})-2,3-dihydroxy-5-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexyl]-[(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+]C2CC(C(C(C2O)O)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)CO
Canonical_SMILES	OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/fC20H36NO13/h21H/q+1
InChI_3D	1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:1,3,18,19,20,2,6,4,7,16,5,8,11,14,9,13,12,15,10,17,21,31,32,33,23,24,26,29,25,28,27,30,22,34/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s3;s4;s5s8;s6;s7;s10s11;;s13;s13;s14;s15;s2;s6;s16;s4s7;s16s17;s5;s8;s9;s11;s12;s13;s14;s15;s18;s19;s20;s10s17;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s21;/rC:7.0129,5.4381,0;7.8804,5.9355,0;3.5533,4.0728,0;7.0041,4.4381,0;8.748,5.4277,0;2.6858,3.5754,0;3.5621,5.0728,0;7.8716,3.9303,0;8.748,4.4226,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8182,5.0883,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8882,7.6855,0;3.8053,2.2304,0;-1.4725,3.1448,0;5.2831,4.7554,0;0,2.0104,0;9.0937,6.3661,0;8.9833,2.5788,0;10.4726,4.7197,0;1.5829,6.9321,0;.0936,4.7912,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;7.8927,8.6854,0;4.4451,1.4618,0;-1.8182,4.0831,0;1.2132,2.441,0;6.5813,5.6906,0;4.0463,4.1563,0;3.722,3.6021,0;6.8298,3.9694,0;9.2402,5.3399,0;2.3625,3.194,0;3.7363,5.5415,0;7.5472,3.5498,0;8.9153,3.9514,0;1.326,4.1709,0;3.019,5.961,0;1.6509,5.5595,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.3882,7.6877,0;8.3882,7.6832,0;4.1896,2.5503,0;3.421,1.9105,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.1924,4.2637,0;9.5864,6.451,0;8.8076,2.1106,0;10.7924,4.3354,0;1.7585,7.4003,0;-.2263,5.1755,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;7.4608,8.9374,0;4.9378,1.5467,0;-2.311,4.168,0;5.3738,5.2471,0;
Duplicates	ChEBI29703_p7;ChEBI90869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p7.sdf