CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04226_p7 (4537)

Formula C₂₅H₄₆NO₁₈

MW 648.63

InChIKey CUAQESWNTOXZJZ-JWOOJAEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 19

HB_Donor 14

HB_Acceptor 13

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.57

logP -9.5108

PSA 325.75

MR 138.421

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -650.40222

PM7_Total_Energy_ev -9187.14838

PM7_Electronic_Energy_ev -101424.01866

PM7_Dipole_Debye 14.26566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.998

PM7_LUMO_Energy_ev -3.276

PM7_COSMO_Area_square_ang 530.47

PM7_COSMO_Volue_cubic_ang 732.38

PM7_Electron_Affinity_ev 3.276

PM7_Ionization_Energy_ev 11.998

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -7.637

PM7_Electronigativity_ev 7.637

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 6.6869719101123595

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-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-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-[(1~{S},2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]ammonium

SMILES C1C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)O)O)O)CO

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[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/p+1/fC25H46NO18/h26H/q+1

InChI_3D 1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/p+1/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1

AuxInfo 1/1/N:22,1,23,24,25,16,2,3,17,18,4,5,6,7,8,9,10,14,13,15,11,12,19,20,21,26,40,41,42,30,31,32,33,34,35,37,36,38,39,27,28,29,43,44/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;;;s9;s10;s7;s9;s10;s4;s11;s12;s14;s13;s15;s16;s2;s17;s18;s3s4;s16s20;s17s19;s18s21;s5;s6;s7;s8;s9;s10;s13;s14;s15;s19;s23;s24;s25;s12s20;s11s21;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;/rC:-2.0582,-3.7938,0;-2.9213,-4.2988,0;-2.0582,-2.7937,0;-.8675,.4975,0;-3.7933,-3.7987,0;-2.9302,-2.2937,0;;-3.8022,-2.7936,0;5.3865,7.1453,0;2.6828,3.5806,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-1.79,-5.6339,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;5.4101,9.1556,0;2.6946,5.5909,0;-4.3838,-5.4461,0;-4.0537,-.9519,0;1.1236,-1.3417,0;-5.5241,-3.1059,0;6.4943,5.7905,0;3.7985,2.2323,0;2.5912,.7997,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-1.1435,-6.3968,0;3.6164,11.2495,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-1.566,-3.706,0;-1.8854,-4.2629,0;-3.2412,-4.6831,0;-1.5657,-2.8801,0;-1.36,.5838,0;-4.2863,-3.7153,0;-2.6092,-1.9103,0;-.321,-.3833,0;-3.9736,-2.3239,0;5.061,6.7658,0;2.3595,3.1991,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-1.4085,-5.3107,0;-2.1715,-5.9572,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-1.933,-.978,0;-4.8758,-5.5353,0;-3.8822,-.4823,0;.9521,-1.8113,0;-5.8473,-2.7244,0;6.3173,5.3229,0;3.6242,1.7637,0;2.9122,.4164,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-.6515,-6.3076,0;3.1247,11.3402,0;.3963,7.7621,0;-.9927,-1.3182,0;

Duplicates DB04226_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p7.sdf

Formula	C₂₅H₄₆NO₁₈
MW	648.63
InChIKey	CUAQESWNTOXZJZ-JWOOJAEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	19
HB_Donor	14
HB_Acceptor	13
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.57
logP	-9.5108
PSA	325.75
MR	138.421
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-650.40222
PM7_Total_Energy_ev	-9187.14838
PM7_Electronic_Energy_ev	-101424.01866
PM7_Dipole_Debye	14.26566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.998
PM7_LUMO_Energy_ev	-3.276
PM7_COSMO_Area_square_ang	530.47
PM7_COSMO_Volue_cubic_ang	732.38
PM7_Electron_Affinity_ev	3.276
PM7_Ionization_Energy_ev	11.998
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-7.637
PM7_Electronigativity_ev	7.637
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	6.6869719101123595
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-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-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-[(1~{S},2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)O)O)O)CO
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[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/p+1/fC25H46NO18/h26H/q+1
InChI_3D	1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/p+1/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1
AuxInfo	1/1/N:22,1,23,24,25,16,2,3,17,18,4,5,6,7,8,9,10,14,13,15,11,12,19,20,21,26,40,41,42,30,31,32,33,34,35,37,36,38,39,27,28,29,43,44/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;;;s9;s10;s7;s9;s10;s4;s11;s12;s14;s13;s15;s16;s2;s17;s18;s3s4;s16s20;s17s19;s18s21;s5;s6;s7;s8;s9;s10;s13;s14;s15;s19;s23;s24;s25;s12s20;s11s21;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;/rC:-2.0582,-3.7938,0;-2.9213,-4.2988,0;-2.0582,-2.7937,0;-.8675,.4975,0;-3.7933,-3.7987,0;-2.9302,-2.2937,0;;-3.8022,-2.7936,0;5.3865,7.1453,0;2.6828,3.5806,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-1.79,-5.6339,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;5.4101,9.1556,0;2.6946,5.5909,0;-4.3838,-5.4461,0;-4.0537,-.9519,0;1.1236,-1.3417,0;-5.5241,-3.1059,0;6.4943,5.7905,0;3.7985,2.2323,0;2.5912,.7997,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-1.1435,-6.3968,0;3.6164,11.2495,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-1.566,-3.706,0;-1.8854,-4.2629,0;-3.2412,-4.6831,0;-1.5657,-2.8801,0;-1.36,.5838,0;-4.2863,-3.7153,0;-2.6092,-1.9103,0;-.321,-.3833,0;-3.9736,-2.3239,0;5.061,6.7658,0;2.3595,3.1991,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-1.4085,-5.3107,0;-2.1715,-5.9572,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-1.933,-.978,0;-4.8758,-5.5353,0;-3.8822,-.4823,0;.9521,-1.8113,0;-5.8473,-2.7244,0;6.3173,5.3229,0;3.6242,1.7637,0;2.9122,.4164,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-.6515,-6.3076,0;3.1247,11.3402,0;.3963,7.7621,0;-.9927,-1.3182,0;
Duplicates	DB04226_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04226_p7.sdf