CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17725 (6582)

Formula C₂₅H₄₂N₂O₁₉

MW 674.61

InChIKey RPSBVJXBTXEJJG-NYPIAOHINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 21

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -7.91

logP -7.2978

PSA 343.95

MR 140.803

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -821.64724

PM7_Total_Energy_ev -9621.20432

PM7_Electronic_Energy_ev -108873.90966

PM7_Dipole_Debye 1.5833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 552.96

PM7_COSMO_Volue_cubic_ang 750.34

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 9.779

PM7_Global_Hardness_ev 4.8895

PM7_Global_Softness_ev 0.20451988955925965

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.222375

PM7_Electrophilicity_ev 2.3019000153389917

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OCC2C(C(C(C(O2)OC3C(C(C(OC3CO)O)NC(=O)C)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O

InChI 1/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/f/h26-27,40H

InChI_3D 1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1

AuxInfo 1/1/N:19,20,4,23,22,21,2,3,7,25,15,14,5,6,24,10,8,9,12,11,13,16,17,1,18,26,27,42,41,29,30,35,44,43,38,36,37,39,40,28,34,46,32,31,45,33/E:(40,41)/F:19,20,4,23,22,21,2,3,7,25,15,14,5,6,24,10,8,9,12,11,13,16,17,1,18,26,27,42,41,29,30,35,44,43,38,36,37,39,40,34,28,46,32,31,45,33/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s9;s8;s9;s5;s10;s11;s6;s12;s1s4;s2;s3;s14;s15;;s13;s23s24;s2s5;s3s6;d1;d2;d3;s14s17;s15s16;s13s18;s1;s7;s8;s9;s10;s12;s16;s22;s23;s24;s25;s11s17;s18s21;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-1.852,1.3271,0;2.4945,-.0965,0;-4.4225,-1.34,0;-.8675,.4975,0;.8675,.4975,0;-5.203,.9411,0;;-4.3369,1.441,0;-2.7721,5.8204,0;-1.9046,5.3229,0;-4.3311,2.441,0;-3.6396,5.3229,0;.8675,1.5027,0;-1.9046,4.3177,0;-5.2001,2.9462,0;-6.0721,1.4462,0;-3.6396,4.3177,0;-.8675,1.5027,0;3.4795,.0762,0;-3.7805,-2.1067,0;-1.5589,3.3794,0;-6.3157,4.2945,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-4.0795,-.4007,0;-2.4963,2.0919,0;2.1516,-1.0358,0;-5.4075,-1.5126,0;-2.7721,3.81,0;-6.075,2.4514,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-3.3515,1.6108,0;-3.8957,7.1621,0;-1.3093,6.9685,0;-4.6246,5.1502,0;-6.6722,-.1976,0;-6.9532,5.065,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-3.9854,3.3794,0;-1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-5.5252,.5587,0;-.321,-.3833,0;-4.1669,.9708,0;-2.4511,6.2038,0;-1.4122,5.2366,0;-3.8391,2.3518,0;-3.8097,5.7931,0;1.3597,1.4149,0;-1.4124,4.4055,0;-4.8768,3.3277,0;-6.5645,1.5326,0;-4.1319,4.4055,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-3.3972,-1.7857,0;-4.1639,-2.4277,0;-3.4595,-2.4901,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-6.7009,3.9758,0;-5.9305,4.6133,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-3.587,-.3144,0;-2.6844,.299,0;.9521,-1.8113,0;-3.0316,1.2265,0;-3.7243,7.6318,0;-.8171,7.0563,0;-4.9456,5.5336,0;-7.1647,-.2839,0;-7.4462,4.9816,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI17725;ChEBI71945;ChEBI146556_s0;ChEBI146969_s0;ChEBI147599;ChEBI148912_s0;ChEBI153345;ChEBI153787_s0;ChEBI155297;ChEBI155432;ChEBI156948_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17725.sdf

Formula	C₂₅H₄₂N₂O₁₉
MW	674.61
InChIKey	RPSBVJXBTXEJJG-NYPIAOHINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	21
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-7.91
logP	-7.2978
PSA	343.95
MR	140.803
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-821.64724
PM7_Total_Energy_ev	-9621.20432
PM7_Electronic_Energy_ev	-108873.90966
PM7_Dipole_Debye	1.5833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	552.96
PM7_COSMO_Volue_cubic_ang	750.34
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	9.779
PM7_Global_Hardness_ev	4.8895
PM7_Global_Softness_ev	0.20451988955925965
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.222375
PM7_Electrophilicity_ev	2.3019000153389917
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OCC2C(C(C(C(O2)OC3C(C(C(OC3CO)O)NC(=O)C)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI	1/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/f/h26-27,40H
InChI_3D	1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1
AuxInfo	1/1/N:19,20,4,23,22,21,2,3,7,25,15,14,5,6,24,10,8,9,12,11,13,16,17,1,18,26,27,42,41,29,30,35,44,43,38,36,37,39,40,28,34,46,32,31,45,33/E:(40,41)/F:19,20,4,23,22,21,2,3,7,25,15,14,5,6,24,10,8,9,12,11,13,16,17,1,18,26,27,42,41,29,30,35,44,43,38,36,37,39,40,34,28,46,32,31,45,33/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;;s9;s8;s9;s5;s10;s11;s6;s12;s1s4;s2;s3;s14;s15;;s13;s23s24;s2s5;s3s6;d1;d2;d3;s14s17;s15s16;s13s18;s1;s7;s8;s9;s10;s12;s16;s22;s23;s24;s25;s11s17;s18s21;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-1.852,1.3271,0;2.4945,-.0965,0;-4.4225,-1.34,0;-.8675,.4975,0;.8675,.4975,0;-5.203,.9411,0;;-4.3369,1.441,0;-2.7721,5.8204,0;-1.9046,5.3229,0;-4.3311,2.441,0;-3.6396,5.3229,0;.8675,1.5027,0;-1.9046,4.3177,0;-5.2001,2.9462,0;-6.0721,1.4462,0;-3.6396,4.3177,0;-.8675,1.5027,0;3.4795,.0762,0;-3.7805,-2.1067,0;-1.5589,3.3794,0;-6.3157,4.2945,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-4.0795,-.4007,0;-2.4963,2.0919,0;2.1516,-1.0358,0;-5.4075,-1.5126,0;-2.7721,3.81,0;-6.075,2.4514,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-3.3515,1.6108,0;-3.8957,7.1621,0;-1.3093,6.9685,0;-4.6246,5.1502,0;-6.6722,-.1976,0;-6.9532,5.065,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-3.9854,3.3794,0;-1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-5.5252,.5587,0;-.321,-.3833,0;-4.1669,.9708,0;-2.4511,6.2038,0;-1.4122,5.2366,0;-3.8391,2.3518,0;-3.8097,5.7931,0;1.3597,1.4149,0;-1.4124,4.4055,0;-4.8768,3.3277,0;-6.5645,1.5326,0;-4.1319,4.4055,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-3.3972,-1.7857,0;-4.1639,-2.4277,0;-3.4595,-2.4901,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-6.7009,3.9758,0;-5.9305,4.6133,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-3.587,-.3144,0;-2.6844,.299,0;.9521,-1.8113,0;-3.0316,1.2265,0;-3.7243,7.6318,0;-.8171,7.0563,0;-4.9456,5.5336,0;-7.1647,-.2839,0;-7.4462,4.9816,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI17725;ChEBI71945;ChEBI146556_s0;ChEBI146969_s0;ChEBI147599;ChEBI148912_s0;ChEBI153345;ChEBI153787_s0;ChEBI155297;ChEBI155432;ChEBI156948_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17725.sdf