CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01922_p0_t0 (2157)

Formula C₁₈H₃₂N₂O₁₅

MW 516.46

InChIKey AHRWQUNEPBVNOT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 17

HB_Donor 12

HB_Acceptor 11

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -7.31

logP -7.7042

PSA 283.84

MR 108.798

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -574.7147

PM7_Total_Energy_ev -7442.0644

PM7_Electronic_Energy_ev -69348.95126

PM7_Dipole_Debye 5.23635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev 0.432

PM7_COSMO_Area_square_ang 444.32

PM7_COSMO_Volue_cubic_ang 556.92

PM7_Electron_Affinity_ev -0.432

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 1.9068711859838274

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[[(2~{R},3~{R},4~{R},5~{S})-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(=NC(C(C(C1O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)CO)NO

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)N=C([C@@H]([C@H]2O)O)NO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/f/h20H

InChI_3D 1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1

AuxInfo 1/1/N:16,17,18,11,12,13,7,4,3,5,2,9,10,6,8,1,14,15,19,20,30,31,32,27,25,24,26,23,28,29,33,21,22,34,35/F:m/rA:67cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1s11;s1;s12s14;s13s15;s2;s3;s4;s5;s7;s9;s10;s16;s17;s18;s20;s6s15;s8s14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-.8675,1.5027,0;-.8675,.4975,0;;9.7581,.4838,0;5.3113,.9776,0;.8675,.4975,0;9.7698,-.5161,0;5.3172,-.0224,0;8.8891,.9787,0;4.4452,1.4776,0;.8675,1.5027,0;8.9038,-1.0264,0;4.4481,-.5276,0;8.023,.4684,0;3.5762,.9724,0;1.4725,3.1448,0;7.7961,-2.3812,0;3.3325,-1.8759,0;0,2.0104,0;-1.735,2.0001,0;8.026,-.5367,0;3.5732,-.0327,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;10.3437,2.1329,0;5.9065,2.6233,0;11.4899,-.1937,0;7.7537,2.3104,0;3.3177,2.8159,0;1.8182,4.0831,0;7.1631,-3.1554,0;2.695,-2.6463,0;-2.5995,1.4976,0;2.5912,.7997,0;7.0391,.2899,0;-1.36,.5838,0;-.321,-.3833,0;10.2513,.4018,0;5.804,.8927,0;1.0376,.0273,0;9.9454,-.9843,0;5.49,-.4915,0;9.2078,1.3639,0;4.7662,1.8609,0;1.3597,1.4149,0;9.2293,-1.4059,0;4.7714,-.909,0;7.8488,.9371,0;3.4047,1.4421,0;1.0033,3.3177,0;1.9417,2.9719,0;8.1832,-2.6977,0;7.409,-2.0648,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-1.7365,2.5001,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.8354,2.2236,0;6.3988,2.7111,0;11.8154,-.5732,0;7.921,2.7816,0;3.4877,3.2861,0;1.4983,4.4674,0;7.3401,-3.6231,0;2.8693,-3.115,0;-3.0333,1.7463,0;

Duplicates DB01922_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01922_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01922_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01922_p0_t0.sdf

Formula	C₁₈H₃₂N₂O₁₅
MW	516.46
InChIKey	AHRWQUNEPBVNOT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	17
HB_Donor	12
HB_Acceptor	11
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-7.31
logP	-7.7042
PSA	283.84
MR	108.798
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-574.7147
PM7_Total_Energy_ev	-7442.0644
PM7_Electronic_Energy_ev	-69348.95126
PM7_Dipole_Debye	5.23635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	0.432
PM7_COSMO_Area_square_ang	444.32
PM7_COSMO_Volue_cubic_ang	556.92
PM7_Electron_Affinity_ev	-0.432
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	1.9068711859838274
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[[(2~{R},3~{R},4~{R},5~{S})-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(=NC(C(C(C1O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)CO)NO
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)N=C([C@@H]([C@H]2O)O)NO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/f/h20H
InChI_3D	1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1
AuxInfo	1/1/N:16,17,18,11,12,13,7,4,3,5,2,9,10,6,8,1,14,15,19,20,30,31,32,27,25,24,26,23,28,29,33,21,22,34,35/F:m/rA:67cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1s11;s1;s12s14;s13s15;s2;s3;s4;s5;s7;s9;s10;s16;s17;s18;s20;s6s15;s8s14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-.8675,1.5027,0;-.8675,.4975,0;;9.7581,.4838,0;5.3113,.9776,0;.8675,.4975,0;9.7698,-.5161,0;5.3172,-.0224,0;8.8891,.9787,0;4.4452,1.4776,0;.8675,1.5027,0;8.9038,-1.0264,0;4.4481,-.5276,0;8.023,.4684,0;3.5762,.9724,0;1.4725,3.1448,0;7.7961,-2.3812,0;3.3325,-1.8759,0;0,2.0104,0;-1.735,2.0001,0;8.026,-.5367,0;3.5732,-.0327,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;10.3437,2.1329,0;5.9065,2.6233,0;11.4899,-.1937,0;7.7537,2.3104,0;3.3177,2.8159,0;1.8182,4.0831,0;7.1631,-3.1554,0;2.695,-2.6463,0;-2.5995,1.4976,0;2.5912,.7997,0;7.0391,.2899,0;-1.36,.5838,0;-.321,-.3833,0;10.2513,.4018,0;5.804,.8927,0;1.0376,.0273,0;9.9454,-.9843,0;5.49,-.4915,0;9.2078,1.3639,0;4.7662,1.8609,0;1.3597,1.4149,0;9.2293,-1.4059,0;4.7714,-.909,0;7.8488,.9371,0;3.4047,1.4421,0;1.0033,3.3177,0;1.9417,2.9719,0;8.1832,-2.6977,0;7.409,-2.0648,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-1.7365,2.5001,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.8354,2.2236,0;6.3988,2.7111,0;11.8154,-.5732,0;7.921,2.7816,0;3.4877,3.2861,0;1.4983,4.4674,0;7.3401,-3.6231,0;2.8693,-3.115,0;-3.0333,1.7463,0;
Duplicates	DB01922_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01922_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01922_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01922_p0_t0.sdf