CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00798_m2_s0_p7 (902)

Formula C₂₁H₄₈N₅O₇

MW 482.64

InChIKey CEAZRRDELHUEMR-UALOILTONA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.92

logP -7.5303

PSA 213.75

MR 124.596

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 879.97331

PM7_Total_Energy_ev -6172.92382

PM7_Electronic_Energy_ev -63950.339

PM7_Dipole_Debye 17.49536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.367

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 484.83

PM7_COSMO_Volue_cubic_ang 609.14

PM7_Electron_Affinity_ev -0.741

PM7_Ionization_Energy_ev -9.315

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -4.149

PM7_Electronigativity_ev 4.149

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 1.848008695652174

OPENEYE_Name [(1~{R})-1-[(2~{S},5~{R},6~{R})-5-azaniumyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azaniumyl)-3-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-2-yl]ethyl]-methyl-ammonium

SMILES C1CC(OC(C1[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])C(C)[NH2+]C

Canonical_SMILES C[NH2+][C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+])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/p+5/fC21H48N5O7/h22-26H/q+5

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/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

AuxInfo 1/1/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/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.4912,5.201,0;5.7198,6.7422,0;.8675,.4975,0;.8286,4.2596,0;1.1333,5.9677,0;4.3863,7.8523,0;1.8182,4.0831,0;2.1229,5.7912,0;3.7443,7.0856,0;2.4703,4.848,0;-.8675,1.5027,0;.8675,1.5027,0;4.0918,6.1424,0;5.3723,7.6854,0;7.0942,7.9977,0;-2.7659,2.1799,0;5.3142,10.441,0;-4.5592,.8443,0;-2.5903,1.1954,0;2.5912,.7997,0;-.896,3.9625,0;1.4762,6.907,0;4.9768,9.4997,0;-3.5748,1.0198,0;5.0813,5.9659,0;0,2.0104,0;2.6167,8.4239,0;3.5899,3.503,0;5.3664,8.6854,0;1.2132,2.441,0;3.1073,5.9668,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;.1702,5.5844,0;.0574,4.9523,0;6.0442,6.3617,0;6.1513,6.9947,0;1.0376,.0273,0;.8272,3.7596,0;.7003,6.2177,0;3.9525,8.101,0;2.2497,3.8306,0;2.1229,6.2912,0;3.312,6.8343,0;2.9034,5.098,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.0918,5.6424,0;7.1834,7.5057,0;7.005,8.4897,0;7.5862,8.087,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;4.8435,10.6097,0;5.7848,10.2723,0;5.4829,10.9117,0;-4.647,1.3365,0;-4.4714,.352,0;-5.0515,.7565,0;-2.5025,.7032,0;2.6776,.3072,0;3.0837,.8861,0;-.9809,4.4552,0;-.8111,3.4697,0;1.0066,7.0785,0;1.9459,6.7355,0;4.5061,9.6684,0;-3.6626,1.5121,0;2.1245,8.3361,0;4.0827,3.5879,0;5.798,8.9379,0;2.5049,1.2922,0;-1.3887,3.8776,0;1.6477,7.3767,0;5.4474,9.331,0;-3.487,.5276,0;

Duplicates DB00798_m2_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p7.sdf

Formula	C₂₁H₄₈N₅O₇
MW	482.64
InChIKey	CEAZRRDELHUEMR-UALOILTONA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.92
logP	-7.5303
PSA	213.75
MR	124.596
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	879.97331
PM7_Total_Energy_ev	-6172.92382
PM7_Electronic_Energy_ev	-63950.339
PM7_Dipole_Debye	17.49536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.367
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	484.83
PM7_COSMO_Volue_cubic_ang	609.14
PM7_Electron_Affinity_ev	-0.741
PM7_Ionization_Energy_ev	-9.315
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-4.149
PM7_Electronigativity_ev	4.149
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	1.848008695652174
OPENEYE_Name	[(1~{R})-1-[(2~{S},5~{R},6~{R})-5-azaniumyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azaniumyl)-3-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-2-yl]ethyl]-methyl-ammonium
SMILES	C1CC(OC(C1[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])C(C)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)[NH3+])[NH3+])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/p+5/fC21H48N5O7/h22-26H/q+5
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/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
AuxInfo	1/1/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/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.4912,5.201,0;5.7198,6.7422,0;.8675,.4975,0;.8286,4.2596,0;1.1333,5.9677,0;4.3863,7.8523,0;1.8182,4.0831,0;2.1229,5.7912,0;3.7443,7.0856,0;2.4703,4.848,0;-.8675,1.5027,0;.8675,1.5027,0;4.0918,6.1424,0;5.3723,7.6854,0;7.0942,7.9977,0;-2.7659,2.1799,0;5.3142,10.441,0;-4.5592,.8443,0;-2.5903,1.1954,0;2.5912,.7997,0;-.896,3.9625,0;1.4762,6.907,0;4.9768,9.4997,0;-3.5748,1.0198,0;5.0813,5.9659,0;0,2.0104,0;2.6167,8.4239,0;3.5899,3.503,0;5.3664,8.6854,0;1.2132,2.441,0;3.1073,5.9668,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;.1702,5.5844,0;.0574,4.9523,0;6.0442,6.3617,0;6.1513,6.9947,0;1.0376,.0273,0;.8272,3.7596,0;.7003,6.2177,0;3.9525,8.101,0;2.2497,3.8306,0;2.1229,6.2912,0;3.312,6.8343,0;2.9034,5.098,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.0918,5.6424,0;7.1834,7.5057,0;7.005,8.4897,0;7.5862,8.087,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;4.8435,10.6097,0;5.7848,10.2723,0;5.4829,10.9117,0;-4.647,1.3365,0;-4.4714,.352,0;-5.0515,.7565,0;-2.5025,.7032,0;2.6776,.3072,0;3.0837,.8861,0;-.9809,4.4552,0;-.8111,3.4697,0;1.0066,7.0785,0;1.9459,6.7355,0;4.5061,9.6684,0;-3.6626,1.5121,0;2.1245,8.3361,0;4.0827,3.5879,0;5.798,8.9379,0;2.5049,1.2922,0;-1.3887,3.8776,0;1.6477,7.3767,0;5.4474,9.331,0;-3.487,.5276,0;
Duplicates	DB00798_m2_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m2_s0_p7.sdf