CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00798_m2_s0_p0 (901)

Formula C₂₁H₄₃N₅O₇

MW 477.6

InChIKey CEAZRRDELHUEMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.92

logP -0.4448

PSA 199.73

MR 118.308

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.30085

PM7_Total_Energy_ev -6158.16099

PM7_Electronic_Energy_ev -61702.58256

PM7_Dipole_Debye 5.2237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev 0.741

PM7_COSMO_Area_square_ang 467.81

PM7_COSMO_Volue_cubic_ang 587.71

PM7_Electron_Affinity_ev -0.741

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 9.78

PM7_Global_Hardness_ev 4.89

PM7_Global_Softness_ev 0.20449897750511248

PM7_Chemical_Potential_ev -4.149

PM7_Electronigativity_ev 4.149

PM7_Back_Donation_Energy_ev -1.2225

PM7_Electrophilicity_ev 1.7601432515337423

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{R},3~{R},6~{S})-3-amino-6-[(1~{R})-1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

SMILES C1CC(OC(C1N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)C(C)NC

Canonical_SMILES CN[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C

InChI 1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3

InChI_3D 1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

AuxInfo 1/0/N:18,17,20,19,1,2,3,4,21,5,6,7,13,12,11,9,10,8,14,15,16,22,23,24,26,25,30,29,31,27,28,32,33/rA:76cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s3;;s6;s7;s8;s9s10;s2;s5;s11;s4s8;s16;;;;s13s18;s5;s6;s7;s8s19;s20s21;s4s15;s13s14;s11;s12;s16;s9s14;s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;/rC:;-.8675,.4975,0;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;-.8675,1.5027,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;6.8349,7.294,0;-3.5748,1.0198,0;3.8179,8.8528,0;-3.7063,2.5201,0;-2.5903,1.1954,0;2.5912,.7997,0;-1.1552,3.2587,0;1.2169,6.2033,0;4.4644,8.0899,0;-2.7659,2.1799,0;4.822,5.2621,0;0,2.0104,0;2.3574,7.7201,0;3.3307,2.7993,0;5.1027,8.7316,0;1.2132,2.441,0;2.848,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8325,4.9386,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-3.5362,2.9902,0;-4.1764,2.6901,0;-3.8763,2.0499,0;-2.5025,.7032,0;2.9122,.4164,0;2.7627,1.2694,0;-1.4751,3.643,0;-1.3281,2.7895,0;1.7094,6.2896,0;.8959,6.5866,0;4.9564,8.1791,0;-2.3835,2.502,0;1.8652,7.6323,0;3.8234,2.8842,0;5.5343,8.9841,0;

Duplicates DB00798_m2_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p0.sdf

Formula	C₂₁H₄₃N₅O₇
MW	477.6
InChIKey	CEAZRRDELHUEMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.92
logP	-0.4448
PSA	199.73
MR	118.308
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.30085
PM7_Total_Energy_ev	-6158.16099
PM7_Electronic_Energy_ev	-61702.58256
PM7_Dipole_Debye	5.2237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	0.741
PM7_COSMO_Area_square_ang	467.81
PM7_COSMO_Volue_cubic_ang	587.71
PM7_Electron_Affinity_ev	-0.741
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	9.78
PM7_Global_Hardness_ev	4.89
PM7_Global_Softness_ev	0.20449897750511248
PM7_Chemical_Potential_ev	-4.149
PM7_Electronigativity_ev	4.149
PM7_Back_Donation_Energy_ev	-1.2225
PM7_Electrophilicity_ev	1.7601432515337423
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{R},3~{R},6~{S})-3-amino-6-[(1~{R})-1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol
SMILES	C1CC(OC(C1N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)C(C)NC
Canonical_SMILES	CN[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C
InChI	1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3
InChI_3D	1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
AuxInfo	1/0/N:18,17,20,19,1,2,3,4,21,5,6,7,13,12,11,9,10,8,14,15,16,22,23,24,26,25,30,29,31,27,28,32,33/rA:76cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s3;;s6;s7;s8;s9s10;s2;s5;s11;s4s8;s16;;;;s13s18;s5;s6;s7;s8s19;s20s21;s4s15;s13s14;s11;s12;s16;s9s14;s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;/rC:;-.8675,.4975,0;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;-.8675,1.5027,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;6.8349,7.294,0;-3.5748,1.0198,0;3.8179,8.8528,0;-3.7063,2.5201,0;-2.5903,1.1954,0;2.5912,.7997,0;-1.1552,3.2587,0;1.2169,6.2033,0;4.4644,8.0899,0;-2.7659,2.1799,0;4.822,5.2621,0;0,2.0104,0;2.3574,7.7201,0;3.3307,2.7993,0;5.1027,8.7316,0;1.2132,2.441,0;2.848,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8325,4.9386,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-3.5362,2.9902,0;-4.1764,2.6901,0;-3.8763,2.0499,0;-2.5025,.7032,0;2.9122,.4164,0;2.7627,1.2694,0;-1.4751,3.643,0;-1.3281,2.7895,0;1.7094,6.2896,0;.8959,6.5866,0;4.9564,8.1791,0;-2.3835,2.502,0;1.8652,7.6323,0;3.8234,2.8842,0;5.5343,8.9841,0;
Duplicates	DB00798_m2_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p0.sdf