CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192779 (106322)

Formula C₃₃H₅₅N₃O₂₃

MW 861.8

InChIKey SMIJDRHHLOVPFC-OZHLZVJBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 26

HB_Donor 15

HB_Acceptor 16

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 22

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -8.9

logP -7.9113

PSA 411.74

MR 183.479

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1011.83061

PM7_Total_Energy_ev -12147.51331

PM7_Electronic_Energy_ev -161321.05639

PM7_Dipole_Debye 8.00844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 635.7

PM7_COSMO_Volue_cubic_ang 974.78

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.525

PM7_Global_Hardness_ev 4.7625

PM7_Global_Softness_ev 0.2099737532808399

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.190625

PM7_Electrophilicity_ev 2.6063313648293964

OPENEYE_Name (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-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)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)O)NC(=O)C)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)O

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

InChI 1/C33H55N3O23/c1-9-20(45)23(48)24(49)31(53-9)57-28-19(36-12(4)42)29(50)54-16(8-39)26(28)56-30-18(35-11(3)41)22(47)25(15(7-38)55-30)58-33(32(51)52)5-13(43)17(34-10(2)40)27(59-33)21(46)14(44)6-37/h9,13-31,37-39,43-50H,5-8H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,51,52)/f/h34-36,51H

InChI_3D 1S/C33H55N3O23/c1-9-20(45)23(48)24(49)31(53-9)57-28-19(36-12(4)42)29(50)54-16(8-39)26(28)56-30-18(35-11(3)41)22(47)25(15(7-38)55-30)58-33(32(51)52)5-13(43)17(34-10(2)40)27(59-33)21(46)14(44)6-37/h9,13-31,37-39,43-50H,5-8H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,51,52)/t9-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,29+,30-,31-,33+/m0/s1

AuxInfo 1/1/N:28,25,26,27,5,31,30,29,18,2,3,4,9,33,20,19,6,7,8,13,32,10,12,16,15,14,17,11,21,22,23,1,24,34,35,36,54,53,52,38,39,40,46,56,49,55,47,48,50,51,37,45,41,42,43,58,57,59,44/E:(51,52)/F:28,25,26,27,5,31,30,29,18,2,3,4,9,33,20,19,6,7,8,13,32,10,12,16,15,14,17,11,21,22,23,1,24,34,35,36,54,53,52,38,39,40,46,56,49,55,47,48,50,51,45,37,41,42,43,58,57,59,44/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;;s12;s11;s10;s12;s6;s13;s14;s15;s8;s7;s16;s1s5;s2;s3;s4;s18;s19;s20;;s17;s31s32;s2s6;s3s7;s4s8;d1;d2;d3;d4;s18s23;s19s21;s20s22;s17s24;s1;s9;s10;s12;s13;s16;s21;s29;s30;s31;s32;s33;s11s23;s14s22;s15s24;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-1.852,1.3271,0;2.4945,-.0965,0;-2.1319,6.5854,0;-6.3607,9.1964,0;-.8675,.4975,0;.8675,.4975,0;-2.4309,4.8794,0;-4.2905,7.9609,0;;-1.5648,4.3794,0;-4.6279,7.0195,0;-7.2356,4.3643,0;-7.8844,5.1253,0;-3.9858,6.2529,0;-1.5589,3.3794,0;-6.2511,4.5399,0;.8675,1.5027,0;-7.5452,6.0715,0;-2.9962,6.4294,0;-2.428,2.8742,0;-3.3009,8.1374,0;-3.2999,4.3742,0;-5.912,5.4862,0;-.8675,1.5027,0;3.4795,.0762,0;-1.4899,7.3521,0;-5.7209,9.965,0;-7.5541,7.0715,0;-1.2734,6.1221,0;-3.5436,1.5259,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-1.7889,5.6461,0;-6.0151,8.2581,0;-2.4963,2.0919,0;2.1516,-1.0358,0;-3.1169,6.758,0;-7.3462,9.3662,0;-6.5573,6.2568,0;-2.6488,7.3725,0;-3.3029,3.369,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-.5793,4.2096,0;-6.6305,2.7222,0;-9,3.777,0;-5.2656,4.3702,0;-3.9059,9.7795,0;-.289,5.9465,0;-4.1811,.7554,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-5.2699,6.2529,0;-3.6429,5.3135,0;-1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-2.753,5.2617,0;-4.2919,8.4609,0;-.321,-.3833,0;-1.3947,4.8496,0;-5.0617,7.2683,0;-7.6671,4.1117,0;-8.3189,5.3727,0;-4.4188,6.0029,0;-1.067,3.4686,0;-6.2496,4.0399,0;1.3597,1.4149,0;-8.0382,6.155,0;-2.9963,5.9294,0;-2.1047,2.4928,0;-2.8694,8.39,0;-3.7924,4.2878,0;-5.4782,5.2375,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.8732,7.6731,0;-1.1065,7.0311,0;-1.1689,7.7355,0;-5.3367,9.6451,0;-6.1052,10.2849,0;-5.4011,10.3492,0;-8.0541,7.0671,0;-7.0541,7.0759,0;-7.5585,7.5715,0;-1.1856,6.6143,0;-1.3612,5.6299,0;-3.9288,1.8446,0;-3.1583,1.2071,0;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;-1.2964,5.5597,0;-6.335,7.8738,0;-2.6844,.299,0;.9521,-1.8113,0;-.2594,4.5939,0;-6.9504,2.3379,0;-9.493,3.8604,0;-5.0927,3.901,0;-3.586,10.1638,0;.0332,6.3289,0;-4.674,.8389,0;3.0024,6.0447,0;2.7951,3.119,0;.4956,4.109,0;

Duplicates ChEBI192779

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192779.sdf

Formula	C₃₃H₅₅N₃O₂₃
MW	861.8
InChIKey	SMIJDRHHLOVPFC-OZHLZVJBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	26
HB_Donor	15
HB_Acceptor	16
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	22
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-8.9
logP	-7.9113
PSA	411.74
MR	183.479
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1011.83061
PM7_Total_Energy_ev	-12147.51331
PM7_Electronic_Energy_ev	-161321.05639
PM7_Dipole_Debye	8.00844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	635.7
PM7_COSMO_Volue_cubic_ang	974.78
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.525
PM7_Global_Hardness_ev	4.7625
PM7_Global_Softness_ev	0.2099737532808399
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.190625
PM7_Electrophilicity_ev	2.6063313648293964
OPENEYE_Name	(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-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)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)O)NC(=O)C)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI	1/C33H55N3O23/c1-9-20(45)23(48)24(49)31(53-9)57-28-19(36-12(4)42)29(50)54-16(8-39)26(28)56-30-18(35-11(3)41)22(47)25(15(7-38)55-30)58-33(32(51)52)5-13(43)17(34-10(2)40)27(59-33)21(46)14(44)6-37/h9,13-31,37-39,43-50H,5-8H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,51,52)/f/h34-36,51H
InChI_3D	1S/C33H55N3O23/c1-9-20(45)23(48)24(49)31(53-9)57-28-19(36-12(4)42)29(50)54-16(8-39)26(28)56-30-18(35-11(3)41)22(47)25(15(7-38)55-30)58-33(32(51)52)5-13(43)17(34-10(2)40)27(59-33)21(46)14(44)6-37/h9,13-31,37-39,43-50H,5-8H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,51,52)/t9-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,29+,30-,31-,33+/m0/s1
AuxInfo	1/1/N:28,25,26,27,5,31,30,29,18,2,3,4,9,33,20,19,6,7,8,13,32,10,12,16,15,14,17,11,21,22,23,1,24,34,35,36,54,53,52,38,39,40,46,56,49,55,47,48,50,51,37,45,41,42,43,58,57,59,44/E:(51,52)/F:28,25,26,27,5,31,30,29,18,2,3,4,9,33,20,19,6,7,8,13,32,10,12,16,15,14,17,11,21,22,23,1,24,34,35,36,54,53,52,38,39,40,46,56,49,55,47,48,50,51,45,37,41,42,43,58,57,59,44/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s8;;s12;s11;s10;s12;s6;s13;s14;s15;s8;s7;s16;s1s5;s2;s3;s4;s18;s19;s20;;s17;s31s32;s2s6;s3s7;s4s8;d1;d2;d3;d4;s18s23;s19s21;s20s22;s17s24;s1;s9;s10;s12;s13;s16;s21;s29;s30;s31;s32;s33;s11s23;s14s22;s15s24;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-1.852,1.3271,0;2.4945,-.0965,0;-2.1319,6.5854,0;-6.3607,9.1964,0;-.8675,.4975,0;.8675,.4975,0;-2.4309,4.8794,0;-4.2905,7.9609,0;;-1.5648,4.3794,0;-4.6279,7.0195,0;-7.2356,4.3643,0;-7.8844,5.1253,0;-3.9858,6.2529,0;-1.5589,3.3794,0;-6.2511,4.5399,0;.8675,1.5027,0;-7.5452,6.0715,0;-2.9962,6.4294,0;-2.428,2.8742,0;-3.3009,8.1374,0;-3.2999,4.3742,0;-5.912,5.4862,0;-.8675,1.5027,0;3.4795,.0762,0;-1.4899,7.3521,0;-5.7209,9.965,0;-7.5541,7.0715,0;-1.2734,6.1221,0;-3.5436,1.5259,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-1.7889,5.6461,0;-6.0151,8.2581,0;-2.4963,2.0919,0;2.1516,-1.0358,0;-3.1169,6.758,0;-7.3462,9.3662,0;-6.5573,6.2568,0;-2.6488,7.3725,0;-3.3029,3.369,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;-.5793,4.2096,0;-6.6305,2.7222,0;-9,3.777,0;-5.2656,4.3702,0;-3.9059,9.7795,0;-.289,5.9465,0;-4.1811,.7554,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-5.2699,6.2529,0;-3.6429,5.3135,0;-1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-2.753,5.2617,0;-4.2919,8.4609,0;-.321,-.3833,0;-1.3947,4.8496,0;-5.0617,7.2683,0;-7.6671,4.1117,0;-8.3189,5.3727,0;-4.4188,6.0029,0;-1.067,3.4686,0;-6.2496,4.0399,0;1.3597,1.4149,0;-8.0382,6.155,0;-2.9963,5.9294,0;-2.1047,2.4928,0;-2.8694,8.39,0;-3.7924,4.2878,0;-5.4782,5.2375,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.8732,7.6731,0;-1.1065,7.0311,0;-1.1689,7.7355,0;-5.3367,9.6451,0;-6.1052,10.2849,0;-5.4011,10.3492,0;-8.0541,7.0671,0;-7.0541,7.0759,0;-7.5585,7.5715,0;-1.1856,6.6143,0;-1.3612,5.6299,0;-3.9288,1.8446,0;-3.1583,1.2071,0;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;-1.2964,5.5597,0;-6.335,7.8738,0;-2.6844,.299,0;.9521,-1.8113,0;-.2594,4.5939,0;-6.9504,2.3379,0;-9.493,3.8604,0;-5.0927,3.901,0;-3.586,10.1638,0;.0332,6.3289,0;-4.674,.8389,0;3.0024,6.0447,0;2.7951,3.119,0;.4956,4.109,0;
Duplicates	ChEBI192779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192779.sdf