CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2637_p7 (725)

Formula C₂₂H₄₇N₅O₁₃

MW 589.64

InChIKey LKCWBDHBTVXHDL-LBZCGQFTNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 16

ONatoms 18

HB_Donor 13

HB_Acceptor 9

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -8.1

logP -10.9005

PSA 338.42

MR 134.023

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.32693

PM7_Total_Energy_ev -8071.14961

PM7_Electronic_Energy_ev -86304.26544

PM7_Dipole_Debye 26.72993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.379

PM7_LUMO_Energy_ev -9.085

PM7_COSMO_Area_square_ang 536.74

PM7_COSMO_Volue_cubic_ang 672.11

PM7_Electron_Affinity_ev 9.085

PM7_Ionization_Energy_ev 18.379

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -13.732

PM7_Electronigativity_ev 13.732

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 20.28919991392296

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-6-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[[(2~{S})-4-azaniumyl-2-hydroxy-butanoyl]amino]-2-hydroxy-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylammonium

SMILES C(=O)(C(CC[NH3+])O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)[NH3+])O)O)OC3C(C(C(C(O3)C[NH3+])O)O)O)[NH3+]

Canonical_SMILES [NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)O)O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/fC22H47N5O13/h23-27H/q+4

InChI_3D 1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1

AuxInfo 1/1/N:20,21,2,18,19,3,4,22,15,14,5,8,12,9,11,13,10,6,7,1,16,17,26,25,23,24,27,37,38,31,35,32,34,36,33,28,30,29,39,40/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s4;s5;s5;s6s7;;s11;s11;s8;s12;s9;s13;s15;s14;;s20;s1s20;s3;s5;s18;s21;s1s4;d1;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s19;s22;s6s17;s7s16;s2;s2;s3;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;s31;s32;s33;s34;s35;s36;s37;s38;s23;s24;s25;s26;/rC:-.0681,4.9785,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;2.4264,2.8717,0;7.6329,4.4524,0;7.2954,5.3938,0;6.9908,3.6857,0;-.8675,1.5027,0;6.3058,5.5703,0;.8675,1.5027,0;6.0012,3.8622,0;6.6516,6.5086,0;-2.5903,1.1954,0;-1.2258,5.7908,0;-1.3985,6.7758,0;-1.0531,4.8059,0;3.8893,6.0302,0;1.1236,-1.3417,0;6.9973,7.447,0;-1.5712,7.7608,0;.574,4.2119,0;.2748,5.9179,0;0,2.0104,0;5.6537,4.8054,0;-1.4629,-1.1481,0;1.8525,.6702,0;3.5539,1.5333,0;8.7564,3.1107,0;9.02,5.6909,0;6.3906,2.0419,0;-3.5748,1.0198,0;-.8804,3.8209,0;5.0167,3.6867,0;1.2132,2.441,0;2.1054,5.2654,0;2.7474,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;-.321,-.3833,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;2.1043,2.4893,0;8.0666,4.7011,0;7.2969,5.8938,0;7.4238,3.4357,0;-1.0404,1.9719,0;5.8743,5.8228,0;1.3597,1.4149,0;6.0012,3.3622,0;7.1207,6.3358,0;6.1824,6.6815,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.7333,5.8772,0;-1.7183,5.7045,0;-1.8909,6.6895,0;-.906,6.8622,0;-1.5456,4.7195,0;3.4191,6.2003,0;4.3595,5.8601,0;.7402,-1.6627,0;1.4446,-1.725,0;7.4664,7.2741,0;6.5281,7.6198,0;-1.0787,7.8471,0;-1.6575,8.2533,0;.4025,3.7422,0;-1.9551,-1.2359,0;2.1735,.2869,0;3.3839,1.0631,0;9.2489,3.197,0;9.1929,6.1601,0;6.7116,1.6585,0;-3.7449,.5497,0;-1.2637,3.4999,0;4.0594,6.5004,0;1.5069,-1.0206,0;7.1701,7.9161,0;-2.0636,7.6744,0;

Duplicates ChEBI2637_p7;ChEBI2638_m1_p7;ChEBI84739

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p7.sdf

Formula	C₂₂H₄₇N₅O₁₃
MW	589.64
InChIKey	LKCWBDHBTVXHDL-LBZCGQFTNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	16
ONatoms	18
HB_Donor	13
HB_Acceptor	9
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-8.1
logP	-10.9005
PSA	338.42
MR	134.023
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.32693
PM7_Total_Energy_ev	-8071.14961
PM7_Electronic_Energy_ev	-86304.26544
PM7_Dipole_Debye	26.72993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.379
PM7_LUMO_Energy_ev	-9.085
PM7_COSMO_Area_square_ang	536.74
PM7_COSMO_Volue_cubic_ang	672.11
PM7_Electron_Affinity_ev	9.085
PM7_Ionization_Energy_ev	18.379
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-13.732
PM7_Electronigativity_ev	13.732
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	20.28919991392296
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-6-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[[(2~{S})-4-azaniumyl-2-hydroxy-butanoyl]amino]-2-hydroxy-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylammonium
SMILES	C(=O)(C(CC[NH3+])O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)[NH3+])O)O)OC3C(C(C(C(O3)C[NH3+])O)O)O)[NH3+]
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)[NH3+])O)O)O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/fC22H47N5O13/h23-27H/q+4
InChI_3D	1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1
AuxInfo	1/1/N:20,21,2,18,19,3,4,22,15,14,5,8,12,9,11,13,10,6,7,1,16,17,26,25,23,24,27,37,38,31,35,32,34,36,33,28,30,29,39,40/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s4;s5;s5;s6s7;;s11;s11;s8;s12;s9;s13;s15;s14;;s20;s1s20;s3;s5;s18;s21;s1s4;d1;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s19;s22;s6s17;s7s16;s2;s2;s3;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;s31;s32;s33;s34;s35;s36;s37;s38;s23;s24;s25;s26;/rC:-.0681,4.9785,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;;3.2939,3.3794,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;2.4264,2.8717,0;7.6329,4.4524,0;7.2954,5.3938,0;6.9908,3.6857,0;-.8675,1.5027,0;6.3058,5.5703,0;.8675,1.5027,0;6.0012,3.8622,0;6.6516,6.5086,0;-2.5903,1.1954,0;-1.2258,5.7908,0;-1.3985,6.7758,0;-1.0531,4.8059,0;3.8893,6.0302,0;1.1236,-1.3417,0;6.9973,7.447,0;-1.5712,7.7608,0;.574,4.2119,0;.2748,5.9179,0;0,2.0104,0;5.6537,4.8054,0;-1.4629,-1.1481,0;1.8525,.6702,0;3.5539,1.5333,0;8.7564,3.1107,0;9.02,5.6909,0;6.3906,2.0419,0;-3.5748,1.0198,0;-.8804,3.8209,0;5.0167,3.6867,0;1.2132,2.441,0;2.1054,5.2654,0;2.7474,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;-.321,-.3833,0;3.4668,2.9102,0;1.0667,3.4672,0;-1.36,.5838,0;1.0376,.0273,0;2.1043,2.4893,0;8.0666,4.7011,0;7.2969,5.8938,0;7.4238,3.4357,0;-1.0404,1.9719,0;5.8743,5.8228,0;1.3597,1.4149,0;6.0012,3.3622,0;7.1207,6.3358,0;6.1824,6.6815,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.7333,5.8772,0;-1.7183,5.7045,0;-1.8909,6.6895,0;-.906,6.8622,0;-1.5456,4.7195,0;3.4191,6.2003,0;4.3595,5.8601,0;.7402,-1.6627,0;1.4446,-1.725,0;7.4664,7.2741,0;6.5281,7.6198,0;-1.0787,7.8471,0;-1.6575,8.2533,0;.4025,3.7422,0;-1.9551,-1.2359,0;2.1735,.2869,0;3.3839,1.0631,0;9.2489,3.197,0;9.1929,6.1601,0;6.7116,1.6585,0;-3.7449,.5497,0;-1.2637,3.4999,0;4.0594,6.5004,0;1.5069,-1.0206,0;7.1701,7.9161,0;-2.0636,7.6744,0;
Duplicates	ChEBI2637_p7;ChEBI2638_m1_p7;ChEBI84739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p7.sdf