CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06696_p0 (6012)

Formula C₂₂H₄₄N₆O₁₀

MW 552.62

InChIKey MKKYBZZTJQGVCD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.05

logP -2.507

PSA 297.27

MR 128.214

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.02021

PM7_Total_Energy_ev -7367.05395

PM7_Electronic_Energy_ev -77312.35805

PM7_Dipole_Debye 7.06884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev 0.788

PM7_COSMO_Area_square_ang 507.46

PM7_COSMO_Volue_cubic_ang 651.98

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 10.261

PM7_Global_Hardness_ev 5.1305

PM7_Global_Softness_ev 0.19491277653250172

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.282625

PM7_Electrophilicity_ev 1.837764959555599

OPENEYE_Name (2~{S})-4-amino-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-amino-4-[(2~{R},3~{R},6~{S})-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide

SMILES C(=O)(C(CCN)O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CCC(O3)CN)N)N

Canonical_SMILES NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)CC[C@H]1N)O

InChI 1/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/f/h28H

InChI_3D 1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1

AuxInfo 1/1/N:3,2,20,21,4,18,19,14,5,6,7,22,15,8,11,12,13,9,10,1,16,17,27,26,23,24,25,28,35,36,32,33,34,29,30,31,37,38/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s4;;s6;s7;s8;s8;s9s10;s3;s11;s5;s12;s14;s15;;s20;s1s20;s5;s6;s8;s18;s21;s1s7;d1;s14s16;s15s17;s11;s12;s13;s19;s22;s9s16;s10s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;s36;/rC:5.1579,6.88,0;;-.8675,.4975,0;3.5533,4.0728,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;.5654,8.6329,0;1.8182,4.0831,0;2.6946,5.5805,0;1.4329,9.1303,0;.5566,7.6329,0;1.8182,5.0883,0;-.8675,1.5027,0;2.3005,8.6226,0;.8675,1.5027,0;1.4241,7.1252,0;-1.4725,3.1448,0;2.9055,10.2647,0;5.8548,8.7547,0;6.2033,9.692,0;5.5064,7.8173,0;1.8525,.6702,0;3.8053,2.2304,0;-1.1601,8.3409,0;-1.8182,4.0831,0;6.5518,10.6293,0;4.1719,6.7131,0;5.7954,6.1096,0;0,2.0104,0;2.3005,7.6175,0;.3134,10.4754,0;.2081,6.6956,0;.0936,4.7912,0;3.2512,11.203,0;6.4437,7.4689,0;1.2132,2.441,0;2.0593,6.3529,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;4.0463,4.1563,0;3.722,3.6021,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;.3967,9.1036,0;1.326,4.1709,0;3.019,5.961,0;1.7562,9.5118,0;.0649,7.7236,0;1.6509,5.5595,0;-1.3597,1.4149,0;2.7927,8.5348,0;1.3597,1.4149,0;1.0997,6.7447,0;-1.0033,3.3177,0;-1.9417,2.9719,0;2.4363,10.4376,0;3.3746,10.0918,0;6.3235,8.5804,0;5.3862,8.9289,0;5.7346,9.8662,0;6.672,9.5177,0;5.0377,7.9916,0;2.1735,.2869,0;2.0239,1.1399,0;4.2981,2.3152,0;3.6324,1.7612,0;-1.3343,7.8722,0;-1.4788,8.7261,0;-1.4983,4.4674,0;-2.311,4.168,0;6.233,11.0145,0;7.0448,10.7127,0;3.8532,7.0983,0;.4862,10.9445,0;-.2849,6.6122,0;-.2263,5.1755,0;2.9313,11.5873,0;6.5271,6.9759,0;

Duplicates DB06696_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p0.sdf

Formula	C₂₂H₄₄N₆O₁₀
MW	552.62
InChIKey	MKKYBZZTJQGVCD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.05
logP	-2.507
PSA	297.27
MR	128.214
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.02021
PM7_Total_Energy_ev	-7367.05395
PM7_Electronic_Energy_ev	-77312.35805
PM7_Dipole_Debye	7.06884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	0.788
PM7_COSMO_Area_square_ang	507.46
PM7_COSMO_Volue_cubic_ang	651.98
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	10.261
PM7_Global_Hardness_ev	5.1305
PM7_Global_Softness_ev	0.19491277653250172
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.282625
PM7_Electrophilicity_ev	1.837764959555599
OPENEYE_Name	(2~{S})-4-amino-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-amino-4-[(2~{R},3~{R},6~{S})-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide
SMILES	C(=O)(C(CCN)O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CCC(O3)CN)N)N
Canonical_SMILES	NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)CC[C@H]1N)O
InChI	1/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/f/h28H
InChI_3D	1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
AuxInfo	1/1/N:3,2,20,21,4,18,19,14,5,6,7,22,15,8,11,12,13,9,10,1,16,17,27,26,23,24,25,28,35,36,32,33,34,29,30,31,37,38/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s4;;s6;s7;s8;s8;s9s10;s3;s11;s5;s12;s14;s15;;s20;s1s20;s5;s6;s8;s18;s21;s1s7;d1;s14s16;s15s17;s11;s12;s13;s19;s22;s9s16;s10s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;s36;/rC:5.1579,6.88,0;;-.8675,.4975,0;3.5533,4.0728,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;.5654,8.6329,0;1.8182,4.0831,0;2.6946,5.5805,0;1.4329,9.1303,0;.5566,7.6329,0;1.8182,5.0883,0;-.8675,1.5027,0;2.3005,8.6226,0;.8675,1.5027,0;1.4241,7.1252,0;-1.4725,3.1448,0;2.9055,10.2647,0;5.8548,8.7547,0;6.2033,9.692,0;5.5064,7.8173,0;1.8525,.6702,0;3.8053,2.2304,0;-1.1601,8.3409,0;-1.8182,4.0831,0;6.5518,10.6293,0;4.1719,6.7131,0;5.7954,6.1096,0;0,2.0104,0;2.3005,7.6175,0;.3134,10.4754,0;.2081,6.6956,0;.0936,4.7912,0;3.2512,11.203,0;6.4437,7.4689,0;1.2132,2.441,0;2.0593,6.3529,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;4.0463,4.1563,0;3.722,3.6021,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;.3967,9.1036,0;1.326,4.1709,0;3.019,5.961,0;1.7562,9.5118,0;.0649,7.7236,0;1.6509,5.5595,0;-1.3597,1.4149,0;2.7927,8.5348,0;1.3597,1.4149,0;1.0997,6.7447,0;-1.0033,3.3177,0;-1.9417,2.9719,0;2.4363,10.4376,0;3.3746,10.0918,0;6.3235,8.5804,0;5.3862,8.9289,0;5.7346,9.8662,0;6.672,9.5177,0;5.0377,7.9916,0;2.1735,.2869,0;2.0239,1.1399,0;4.2981,2.3152,0;3.6324,1.7612,0;-1.3343,7.8722,0;-1.4788,8.7261,0;-1.4983,4.4674,0;-2.311,4.168,0;6.233,11.0145,0;7.0448,10.7127,0;3.8532,7.0983,0;.4862,10.9445,0;-.2849,6.6122,0;-.2263,5.1755,0;2.9313,11.5873,0;6.5271,6.9759,0;
Duplicates	DB06696_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06696_p0.sdf