CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194077 (107415)

Formula C₂₄H₄₁N₃O₁₆

MW 627.6

InChIKey BFGUGLCUYUSKKT-PLJOYGPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.78

logP -5.9689

PSA 295.29

MR 134.865

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -693.00792

PM7_Total_Energy_ev -8785.36206

PM7_Electronic_Energy_ev -93967.80441

PM7_Dipole_Debye 8.62134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev 0.559

PM7_COSMO_Area_square_ang 548.25

PM7_COSMO_Volue_cubic_ang 693.13

PM7_Electron_Affinity_ev -0.559

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 10.226

PM7_Global_Hardness_ev 5.113

PM7_Global_Softness_ev 0.19557989438685702

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.27825

PM7_Electrophilicity_ev 2.02805750048895

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3C(C(OC(C3O)CO)O)NC(=O)C)NC(=O)C)CO)O)O

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

InChI 1/C24H41N3O16/c1-7(31)25-13-19(37)16(34)10(4-28)40-23(13)43-21-15(27-9(3)33)24(41-12(6-30)18(21)36)42-20-14(26-8(2)32)22(38)39-11(5-29)17(20)35/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/f/h25-27H

InChI_3D 1S/C24H41N3O16/c1-7(31)25-13-19(37)16(34)10(4-28)40-23(13)43-21-15(27-9(3)33)24(41-12(6-30)18(21)36)42-20-14(26-8(2)32)22(38)39-11(5-29)17(20)35/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23+,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,1,2,3,13,14,15,4,5,6,10,11,12,7,8,9,16,17,18,25,26,27,39,40,41,28,29,30,35,36,37,34,38,31,32,33,42,43/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s5;s4;s6;s1;s2;s3;s13;s14;s15;s1s4;s2s5;s3s6;d1;d2;d3;s14s16;s13s17;s15s18;s7;s10;s11;s12;s16;s22;s23;s24;s8s18;s9s17;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-.8186,-1.9129,0;-6.4582,5.1576,0;-3.2314,2.3075,0;-.8675,.4975,0;-7.7893,4.0494,0;-4.5593,1.1954,0;;-7.4518,3.108,0;-3.5748,1.0198,0;.8675,.4975,0;-8.0939,2.3413,0;-3.2291,.0815,0;.8675,1.5027,0;-9.0835,2.5178,0;-3.8744,-.6892,0;-8.7789,4.2259,0;-.8675,1.5027,0;-5.2046,.4247,0;-1.1588,-2.8533,0;-5.4727,5.3274,0;-2.8885,3.2468,0;1.4725,3.1448,0;-10.8063,2.2105,0;-4.4649,-2.3366,0;-1.4629,-1.1481,0;-6.8038,4.2192,0;-4.2164,2.1347,0;.1659,-1.7374,0;-7.098,5.9261,0;-2.5893,1.5408,0;-9.431,3.461,0;0,2.0104,0;-4.8655,-.5215,0;1.1236,-1.3417,0;2.5912,.7997,0;-8.694,.6975,0;-2.5848,-.6833,0;-8.1739,5.868,0;1.8182,4.0831,0;-11.7907,2.0349,0;-4.8022,-3.278,0;-6.3282,1.7664,0;-1.852,1.3271,0;-1.36,.5838,0;-7.7878,4.5494,0;-4.9923,1.4454,0;-.321,-.3833,0;-7.0181,3.3568,0;-3.5748,1.5198,0;1.0376,.0273,0;-7.6609,2.0913,0;-2.7968,.3327,0;1.3597,1.4149,0;-9.0834,2.0178,0;-3.4407,-.9379,0;-9.2104,4.4784,0;-1.0404,1.9719,0;-5.6384,.176,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.5576,5.8202,0;-5.3878,4.8347,0;-4.98,5.4123,0;-3.3582,3.4183,0;-2.4188,3.0754,0;-2.7171,3.7165,0;1.0033,3.3177,0;1.9417,2.9719,0;-10.8941,2.7027,0;-10.7185,1.7182,0;-4.9355,-2.1679,0;-3.9942,-2.5053,0;-1.9551,-1.2359,0;-6.4839,3.835,0;-4.5374,2.5181,0;1.6161,-1.2553,0;2.9122,.4164,0;-8.373,.3141,0;-2.7549,-1.1535,0;-8.4938,6.2522,0;1.4983,4.4674,0;-12.1129,2.4172,0;-5.2942,-3.3672,0;

Duplicates ChEBI194077

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194077.sdf

Formula	C₂₄H₄₁N₃O₁₆
MW	627.6
InChIKey	BFGUGLCUYUSKKT-PLJOYGPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.78
logP	-5.9689
PSA	295.29
MR	134.865
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-693.00792
PM7_Total_Energy_ev	-8785.36206
PM7_Electronic_Energy_ev	-93967.80441
PM7_Dipole_Debye	8.62134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	0.559
PM7_COSMO_Area_square_ang	548.25
PM7_COSMO_Volue_cubic_ang	693.13
PM7_Electron_Affinity_ev	-0.559
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	10.226
PM7_Global_Hardness_ev	5.113
PM7_Global_Softness_ev	0.19557989438685702
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.27825
PM7_Electrophilicity_ev	2.02805750048895
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3C(C(OC(C3O)CO)O)NC(=O)C)NC(=O)C)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@@H]2O)CO)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C
InChI	1/C24H41N3O16/c1-7(31)25-13-19(37)16(34)10(4-28)40-23(13)43-21-15(27-9(3)33)24(41-12(6-30)18(21)36)42-20-14(26-8(2)32)22(38)39-11(5-29)17(20)35/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/f/h25-27H
InChI_3D	1S/C24H41N3O16/c1-7(31)25-13-19(37)16(34)10(4-28)40-23(13)43-21-15(27-9(3)33)24(41-12(6-30)18(21)36)42-20-14(26-8(2)32)22(38)39-11(5-29)17(20)35/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23+,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,1,2,3,13,14,15,4,5,6,10,11,12,7,8,9,16,17,18,25,26,27,39,40,41,28,29,30,35,36,37,34,38,31,32,33,42,43/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s5;s4;s6;s1;s2;s3;s13;s14;s15;s1s4;s2s5;s3s6;d1;d2;d3;s14s16;s13s17;s15s18;s7;s10;s11;s12;s16;s22;s23;s24;s8s18;s9s17;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-.8186,-1.9129,0;-6.4582,5.1576,0;-3.2314,2.3075,0;-.8675,.4975,0;-7.7893,4.0494,0;-4.5593,1.1954,0;;-7.4518,3.108,0;-3.5748,1.0198,0;.8675,.4975,0;-8.0939,2.3413,0;-3.2291,.0815,0;.8675,1.5027,0;-9.0835,2.5178,0;-3.8744,-.6892,0;-8.7789,4.2259,0;-.8675,1.5027,0;-5.2046,.4247,0;-1.1588,-2.8533,0;-5.4727,5.3274,0;-2.8885,3.2468,0;1.4725,3.1448,0;-10.8063,2.2105,0;-4.4649,-2.3366,0;-1.4629,-1.1481,0;-6.8038,4.2192,0;-4.2164,2.1347,0;.1659,-1.7374,0;-7.098,5.9261,0;-2.5893,1.5408,0;-9.431,3.461,0;0,2.0104,0;-4.8655,-.5215,0;1.1236,-1.3417,0;2.5912,.7997,0;-8.694,.6975,0;-2.5848,-.6833,0;-8.1739,5.868,0;1.8182,4.0831,0;-11.7907,2.0349,0;-4.8022,-3.278,0;-6.3282,1.7664,0;-1.852,1.3271,0;-1.36,.5838,0;-7.7878,4.5494,0;-4.9923,1.4454,0;-.321,-.3833,0;-7.0181,3.3568,0;-3.5748,1.5198,0;1.0376,.0273,0;-7.6609,2.0913,0;-2.7968,.3327,0;1.3597,1.4149,0;-9.0834,2.0178,0;-3.4407,-.9379,0;-9.2104,4.4784,0;-1.0404,1.9719,0;-5.6384,.176,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.5576,5.8202,0;-5.3878,4.8347,0;-4.98,5.4123,0;-3.3582,3.4183,0;-2.4188,3.0754,0;-2.7171,3.7165,0;1.0033,3.3177,0;1.9417,2.9719,0;-10.8941,2.7027,0;-10.7185,1.7182,0;-4.9355,-2.1679,0;-3.9942,-2.5053,0;-1.9551,-1.2359,0;-6.4839,3.835,0;-4.5374,2.5181,0;1.6161,-1.2553,0;2.9122,.4164,0;-8.373,.3141,0;-2.7549,-1.1535,0;-8.4938,6.2522,0;1.4983,4.4674,0;-12.1129,2.4172,0;-5.2942,-3.3672,0;
Duplicates	ChEBI194077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194077.sdf