CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03296 (3574)

Formula C₂₃H₃₉NO₁₉

MW 633.56

InChIKey CILYIEBUXJIHCO-IXQCASLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 20

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -7.15

logP -7.8325

PSA 335.08

MR 129.349

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -819.15066

PM7_Total_Energy_ev -9148.45603

PM7_Electronic_Energy_ev -96080.5567

PM7_Dipole_Debye 12.18506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.174

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 529.46

PM7_COSMO_Volue_cubic_ang 697.79

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 10.174

PM7_Energy_Gap_ev 9.717

PM7_Global_Hardness_ev 4.8585

PM7_Global_Softness_ev 0.20582484305855717

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.214625

PM7_Electrophilicity_ev 2.9077431563239684

OPENEYE_Name (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-4-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(OC(C2O)OC3C(C(C(OC3CO)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O

InChI 1/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/f/h24,37H

InChI_3D 1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1

AuxInfo 1/1/N:18,3,21,19,20,2,5,23,13,14,4,22,8,6,10,11,9,12,7,15,16,1,17,24,39,37,38,26,31,41,40,33,32,34,35,36,25,30,28,27,42,29,43/E:(37,38)/F:18,3,21,19,20,2,5,23,13,14,4,22,8,6,10,11,9,12,7,15,16,1,17,24,39,37,38,26,31,41,40,33,32,34,35,36,30,25,28,27,42,29,43/rA:82cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;;s7;s6;s6;s7;s4;s8;s9;s10;s11;s1s3;s2;s13;s14;;s12;s21s22;s2s4;d1;d2;s13s16;s14s15;s12s17;s1;s5;s6;s8;s10;s11;s15;s19;s20;s21;s22;s23;s9s16;s7s17;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-.8675,.4975,0;.8675,.4975,0;;-4.5551,-3.5794,0;-4.3131,.8882,0;-5.2976,1.0637,0;-5.5406,-3.4097,0;-4.2039,-4.5157,0;-3.9674,-.0502,0;.8675,1.5027,0;-5.943,.293,0;-6.1814,-4.1841,0;-4.8447,-5.2902,0;-4.6128,-.8209,0;-.8675,1.5027,0;3.4795,.0762,0;-7.4611,-.5775,0;-7.6944,-5.0636,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;-5.6038,-.6532,0;-5.8367,-5.1283,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.8341,-3.262,0;-4.6976,2.7076,0;-3.0685,-5.8475,0;-2.8399,-1.3886,0;-5.1765,-6.2335,0;-8.3286,-1.075,0;-8.5589,-5.5661,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-4.9502,-1.7623,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-4.558,-3.0794,0;-4.3131,1.3882,0;-5.7307,1.3137,0;-5.9751,-3.1622,0;-3.7731,-4.2619,0;-3.5352,.201,0;1.3597,1.4149,0;-6.264,.6763,0;-6.5047,-3.8027,0;-4.4095,-5.5364,0;-4.179,-1.0696,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-7.7098,-.1438,0;-7.2124,-1.0113,0;-7.9457,-4.6313,0;-7.4431,-5.4958,0;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;-2.3716,3.08,0;.9521,-1.8113,0;-2.6668,-2.7909,0;-5.0186,3.0909,0;-2.5768,-5.7568,0;-3.01,-1.8588,0;-5.668,-6.3257,0;-8.7609,-.8237,0;-8.9927,-5.3174,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates DB03296

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03296.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03296.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03296.sdf

Formula	C₂₃H₃₉NO₁₉
MW	633.56
InChIKey	CILYIEBUXJIHCO-IXQCASLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	20
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-7.15
logP	-7.8325
PSA	335.08
MR	129.349
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-819.15066
PM7_Total_Energy_ev	-9148.45603
PM7_Electronic_Energy_ev	-96080.5567
PM7_Dipole_Debye	12.18506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.174
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	529.46
PM7_COSMO_Volue_cubic_ang	697.79
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	10.174
PM7_Energy_Gap_ev	9.717
PM7_Global_Hardness_ev	4.8585
PM7_Global_Softness_ev	0.20582484305855717
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.214625
PM7_Electrophilicity_ev	2.9077431563239684
OPENEYE_Name	(2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-4-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(OC(C2O)OC3C(C(C(OC3CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O
InChI	1/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/f/h24,37H
InChI_3D	1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1
AuxInfo	1/1/N:18,3,21,19,20,2,5,23,13,14,4,22,8,6,10,11,9,12,7,15,16,1,17,24,39,37,38,26,31,41,40,33,32,34,35,36,25,30,28,27,42,29,43/E:(37,38)/F:18,3,21,19,20,2,5,23,13,14,4,22,8,6,10,11,9,12,7,15,16,1,17,24,39,37,38,26,31,41,40,33,32,34,35,36,30,25,28,27,42,29,43/rA:82cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;;s7;s6;s6;s7;s4;s8;s9;s10;s11;s1s3;s2;s13;s14;;s12;s21s22;s2s4;d1;d2;s13s16;s14s15;s12s17;s1;s5;s6;s8;s10;s11;s15;s19;s20;s21;s22;s23;s9s16;s7s17;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-.8675,.4975,0;.8675,.4975,0;;-4.5551,-3.5794,0;-4.3131,.8882,0;-5.2976,1.0637,0;-5.5406,-3.4097,0;-4.2039,-4.5157,0;-3.9674,-.0502,0;.8675,1.5027,0;-5.943,.293,0;-6.1814,-4.1841,0;-4.8447,-5.2902,0;-4.6128,-.8209,0;-.8675,1.5027,0;3.4795,.0762,0;-7.4611,-.5775,0;-7.6944,-5.0636,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;-5.6038,-.6532,0;-5.8367,-5.1283,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.8341,-3.262,0;-4.6976,2.7076,0;-3.0685,-5.8475,0;-2.8399,-1.3886,0;-5.1765,-6.2335,0;-8.3286,-1.075,0;-8.5589,-5.5661,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-4.9502,-1.7623,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-4.558,-3.0794,0;-4.3131,1.3882,0;-5.7307,1.3137,0;-5.9751,-3.1622,0;-3.7731,-4.2619,0;-3.5352,.201,0;1.3597,1.4149,0;-6.264,.6763,0;-6.5047,-3.8027,0;-4.4095,-5.5364,0;-4.179,-1.0696,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-7.7098,-.1438,0;-7.2124,-1.0113,0;-7.9457,-4.6313,0;-7.4431,-5.4958,0;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;-2.3716,3.08,0;.9521,-1.8113,0;-2.6668,-2.7909,0;-5.0186,3.0909,0;-2.5768,-5.7568,0;-3.01,-1.8588,0;-5.668,-6.3257,0;-8.7609,-.8237,0;-8.9927,-5.3174,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	DB03296
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03296.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03296.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03296.sdf