CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29703_p0 (8777)

Formula C₂₀H₃₅NO₁₃

MW 497.5

InChIKey JARYYMUOCXVXNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 12

HB_Acceptor 11

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.63

logP -6.3618

PSA 253.02

MR 109.19

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.04372

PM7_Total_Energy_ev -6953.79299

PM7_Electronic_Energy_ev -64004.93138

PM7_Dipole_Debye 4.87859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev 0.367

PM7_COSMO_Area_square_ang 452.76

PM7_COSMO_Volue_cubic_ang 562.1

PM7_Electron_Affinity_ev -0.367

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 9.86

PM7_Global_Hardness_ev 4.93

PM7_Global_Softness_ev 0.2028397565922921

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.2325

PM7_Electrophilicity_ev 2.1116601419878296

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

SMILES C1=C(C(C(C(C1NC2CC(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](N[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

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/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1

AuxInfo 1/0/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/rA:69cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.8814,6.8267,0;7.5324,7.5858,0;3.5533,4.0728,0;5.8974,7.0052,0;7.196,8.533,0;2.6858,3.5754,0;3.5621,5.0728,0;5.561,7.9524,0;6.2086,8.7211,0;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;9.2529,7.2659,0;3.8053,2.2304,0;-1.4725,3.1448,0;4.1719,6.7131,0;0,2.0104,0;8.1824,8.697,0;4.4414,9.2974,0;6.8232,10.3597,0;1.5829,6.9321,0;.0936,4.7912,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;10.236,7.0831,0;4.4451,1.4618,0;-1.8182,4.0831,0;1.2132,2.441,0;7.0487,6.3555,0;4.0463,4.1563,0;3.722,3.6021,0;5.8944,6.5052,0;7.2019,9.033,0;2.3625,3.194,0;4.0538,4.9821,0;5.1265,7.705,0;5.777,8.9737,0;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;9.1615,6.7743,0;9.3443,7.7575,0;4.1896,2.5503,0;3.421,1.9105,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.8532,7.0983,0;8.358,9.1652,0;3.9486,9.2125,0;6.5056,10.7458,0;1.7585,7.4003,0;-.2263,5.1755,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;10.4027,6.6117,0;4.9378,1.5467,0;-2.311,4.168,0;

Duplicates ChEBI29703_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p0.sdf

Formula	C₂₀H₃₅NO₁₃
MW	497.5
InChIKey	JARYYMUOCXVXNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	12
HB_Acceptor	11
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.63
logP	-6.3618
PSA	253.02
MR	109.19
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.04372
PM7_Total_Energy_ev	-6953.79299
PM7_Electronic_Energy_ev	-64004.93138
PM7_Dipole_Debye	4.87859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	0.367
PM7_COSMO_Area_square_ang	452.76
PM7_COSMO_Volue_cubic_ang	562.1
PM7_Electron_Affinity_ev	-0.367
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	9.86
PM7_Global_Hardness_ev	4.93
PM7_Global_Softness_ev	0.2028397565922921
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.2325
PM7_Electrophilicity_ev	2.1116601419878296
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},4~{S},6~{R})-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C(C(C(C(C1NC2CC(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](N[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
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/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
AuxInfo	1/0/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/rA:69cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.8814,6.8267,0;7.5324,7.5858,0;3.5533,4.0728,0;5.8974,7.0052,0;7.196,8.533,0;2.6858,3.5754,0;3.5621,5.0728,0;5.561,7.9524,0;6.2086,8.7211,0;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;9.2529,7.2659,0;3.8053,2.2304,0;-1.4725,3.1448,0;4.1719,6.7131,0;0,2.0104,0;8.1824,8.697,0;4.4414,9.2974,0;6.8232,10.3597,0;1.5829,6.9321,0;.0936,4.7912,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;10.236,7.0831,0;4.4451,1.4618,0;-1.8182,4.0831,0;1.2132,2.441,0;7.0487,6.3555,0;4.0463,4.1563,0;3.722,3.6021,0;5.8944,6.5052,0;7.2019,9.033,0;2.3625,3.194,0;4.0538,4.9821,0;5.1265,7.705,0;5.777,8.9737,0;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;9.1615,6.7743,0;9.3443,7.7575,0;4.1896,2.5503,0;3.421,1.9105,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.8532,7.0983,0;8.358,9.1652,0;3.9486,9.2125,0;6.5056,10.7458,0;1.7585,7.4003,0;-.2263,5.1755,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;10.4027,6.6117,0;4.9378,1.5467,0;-2.311,4.168,0;
Duplicates	ChEBI29703_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29703_p0.sdf