CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191116_t0 (2533400)

Formula C₃₃H₂₇N₅O₁₀

MW 653.6

InChIKey YDESJKPBCZPXQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.9

logP 2.4179

PSA 181.38

MR 168.662

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.87919

PM7_Total_Energy_ev -8297.58863

PM7_Electronic_Energy_ev -87901.24582

PM7_Dipole_Debye 10.02212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -2.186

PM7_COSMO_Area_square_ang 574.99

PM7_COSMO_Volue_cubic_ang 734.66

PM7_Electron_Affinity_ev 2.186

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev -5.5465

PM7_Electronigativity_ev 5.5465

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 4.577244792441601

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-3,4-diacetoxy-5-[4-[(20-oxido-2,12-dioxo-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaen-10-yl)methyl]triazol-1-yl]tetrahydrofuran-2-yl]methyl acetate

SMILES c1ccc2c(c1)c3c(n2Cc4cn(nn4)C5C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)C(=O)c6c7ccccc7[n+](cc6C3=O)[O-]

Canonical_SMILES CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1nnc(c1)Cn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O)COC(=O)C

InChI 1/C33H27N5O10/c1-16(39)45-15-25-31(46-17(2)40)32(47-18(3)41)33(48-25)37-13-19(34-35-37)12-36-23-10-6-4-8-20(23)27-28(36)30(43)26-21-9-5-7-11-24(21)38(44)14-22(26)29(27)42/h4-11,13-14,25,31-33H,12,15H2,1-3H3

InChI_3D 1S/C33H37N5O10/c1-16(39)45-15-25-31(46-17(2)40)32(47-18(3)41)33(48-25)37-13-19(34-35-37)12-36-23-10-6-4-8-20(23)27-28(36)30(43)26-21-9-5-7-11-24(21)38(44)14-22(26)29(27)42/h4,6,8,10,13,21-22,24-26,31-33,44H,5,7,9,11-12,14-15H2,1-3H3/t21?,22?,24?,25-,26?,31-,32-,33-/m1/s1

AuxInfo 1/0/N:31,29,30,1,2,3,4,5,6,7,8,32,9,10,33,24,22,23,19,11,12,13,16,17,27,15,14,18,20,21,25,26,28,34,35,37,36,38,44,42,43,40,41,39,48,46,47,45/CRV:38.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s10;s11;s12d13;d7s11;d8s12;d14;d9;s13s14;s15s18;;;;;s25;s25;s26;s22;s23;s24;s19;s27;s19;d34;s9s28s35;s16s18s32;d10s17;s38;d20;d21;d22;d23;d24;s27s28;s22s25;s23s26;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.046,1.5754,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-5.2352,.9901,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-8.6314,6.3789,0;-5.6054,5.5419,0;-10.0497,.5284,0;-7.7497,4.135,0;-6.7543,4.2458,0;-7.949,3.1551,0;-6.3391,3.3343,0;-8.6385,7.3788,0;-4.6567,5.8583,0;-10.4521,-.387,0;-5.2309,-.0099,0;-8.6532,1.5531,0;-4.4283,1.5833,0;-4.741,2.5349,0;-5.7455,2.5296,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-9.4939,5.8728,0;-6.3537,6.2052,0;-10.6413,1.3346,0;-7.0813,2.6573,0;-7.7619,5.8849,0;-5.8057,4.5622,0;-9.0557,.6376,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-6.5206,1.418,0;-1.7309,-3.5362,0;-8.2473,4.1833,0;-6.8617,4.7341,0;-8.4255,3.3064,0;-5.9081,3.5877,0;-9.1384,7.3753,0;-8.642,7.8788,0;-8.1385,7.3823,0;-4.8149,6.3326,0;-4.4985,5.3839,0;-4.1824,6.0165,0;-10.9098,-.1858,0;-9.9944,-.5883,0;-10.6533,-.8448,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-9.111,1.7543,0;-8.1955,1.3519,0;

Duplicates CHEMBL5191116_t0;CHEMBL5191116_t1;CHEMBL5193854_t0;CHEMBL5193854_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191116_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191116_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191116_t0.sdf

Formula	C₃₃H₂₇N₅O₁₀
MW	653.6
InChIKey	YDESJKPBCZPXQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.9
logP	2.4179
PSA	181.38
MR	168.662
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.87919
PM7_Total_Energy_ev	-8297.58863
PM7_Electronic_Energy_ev	-87901.24582
PM7_Dipole_Debye	10.02212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-2.186
PM7_COSMO_Area_square_ang	574.99
PM7_COSMO_Volue_cubic_ang	734.66
PM7_Electron_Affinity_ev	2.186
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	-5.5465
PM7_Electronigativity_ev	5.5465
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	4.577244792441601
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-3,4-diacetoxy-5-[4-[(20-oxido-2,12-dioxo-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaen-10-yl)methyl]triazol-1-yl]tetrahydrofuran-2-yl]methyl acetate
SMILES	c1ccc2c(c1)c3c(n2Cc4cn(nn4)C5C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)C(=O)c6c7ccccc7[n+](cc6C3=O)[O-]
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1nnc(c1)Cn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O)COC(=O)C
InChI	1/C33H27N5O10/c1-16(39)45-15-25-31(46-17(2)40)32(47-18(3)41)33(48-25)37-13-19(34-35-37)12-36-23-10-6-4-8-20(23)27-28(36)30(43)26-21-9-5-7-11-24(21)38(44)14-22(26)29(27)42/h4-11,13-14,25,31-33H,12,15H2,1-3H3
InChI_3D	1S/C33H37N5O10/c1-16(39)45-15-25-31(46-17(2)40)32(47-18(3)41)33(48-25)37-13-19(34-35-37)12-36-23-10-6-4-8-20(23)27-28(36)30(43)26-21-9-5-7-11-24(21)38(44)14-22(26)29(27)42/h4,6,8,10,13,21-22,24-26,31-33,44H,5,7,9,11-12,14-15H2,1-3H3/t21?,22?,24?,25-,26?,31-,32-,33-/m1/s1
AuxInfo	1/0/N:31,29,30,1,2,3,4,5,6,7,8,32,9,10,33,24,22,23,19,11,12,13,16,17,27,15,14,18,20,21,25,26,28,34,35,37,36,38,44,42,43,40,41,39,48,46,47,45/CRV:38.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s10;s11;s12d13;d7s11;d8s12;d14;d9;s13s14;s15s18;;;;;s25;s25;s26;s22;s23;s24;s19;s27;s19;d34;s9s28s35;s16s18s32;d10s17;s38;d20;d21;d22;d23;d24;s27s28;s22s25;s23s26;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.046,1.5754,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-5.2352,.9901,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-8.6314,6.3789,0;-5.6054,5.5419,0;-10.0497,.5284,0;-7.7497,4.135,0;-6.7543,4.2458,0;-7.949,3.1551,0;-6.3391,3.3343,0;-8.6385,7.3788,0;-4.6567,5.8583,0;-10.4521,-.387,0;-5.2309,-.0099,0;-8.6532,1.5531,0;-4.4283,1.5833,0;-4.741,2.5349,0;-5.7455,2.5296,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-9.4939,5.8728,0;-6.3537,6.2052,0;-10.6413,1.3346,0;-7.0813,2.6573,0;-7.7619,5.8849,0;-5.8057,4.5622,0;-9.0557,.6376,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-6.5206,1.418,0;-1.7309,-3.5362,0;-8.2473,4.1833,0;-6.8617,4.7341,0;-8.4255,3.3064,0;-5.9081,3.5877,0;-9.1384,7.3753,0;-8.642,7.8788,0;-8.1385,7.3823,0;-4.8149,6.3326,0;-4.4985,5.3839,0;-4.1824,6.0165,0;-10.9098,-.1858,0;-9.9944,-.5883,0;-10.6533,-.8448,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-9.111,1.7543,0;-8.1955,1.3519,0;
Duplicates	CHEMBL5191116_t0;CHEMBL5191116_t1;CHEMBL5193854_t0;CHEMBL5193854_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191116_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191116_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191116_t0.sdf