CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195913_t0 (2538660)

Formula C₃₆H₃₁N₅O₁₂

MW 725.67

InChIKey YALYHJCICRNYSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 17

HB_Donor 0

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.96

logP 2.3496

PSA 207.68

MR 184.368

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.24165

PM7_Total_Energy_ev -9311.02986

PM7_Electronic_Energy_ev -104846.52392

PM7_Dipole_Debye 8.67021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -2.151

PM7_COSMO_Area_square_ang 611.34

PM7_COSMO_Volue_cubic_ang 820.63

PM7_Electron_Affinity_ev 2.151

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 4.518627345844504

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[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]tetrahydropyran-2-yl]methyl acetate

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

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](n2nnc(c2)Cn2c3ccccc3c3c2C(=O)C2C4CCCCC4N(CC2C3=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C36H31N5O12/c1-17(42)49-16-27-33(50-18(2)43)34(51-19(3)44)35(52-20(4)45)36(53-27)40-14-21(37-38-40)13-39-25-11-7-5-9-22(25)29-30(39)32(47)28-23-10-6-8-12-26(23)41(48)15-24(28)31(29)46/h5-12,14-15,27,33-36H,13,16H2,1-4H3

InChI_3D 1S/C36H41N5O12/c1-17(42)49-16-27-33(50-18(2)43)34(51-19(3)44)35(52-20(4)45)36(53-27)40-14-21(37-38-40)13-39-25-11-7-5-9-22(25)29-30(39)32(47)28-23-10-6-8-12-26(23)41(48)15-24(28)31(29)46/h5,7,9,11,14,23-24,26-28,33-36,48H,6,8,10,12-13,15-16H2,1-4H3/t23?,24?,26?,27-,28?,33-,34+,35-,36-/m1/s1

AuxInfo 1/0/N:34,32,31,33,1,2,3,4,5,6,7,8,35,9,10,36,25,23,22,24,19,11,12,13,16,17,29,15,14,18,20,21,27,26,28,30,37,38,40,39,41,48,46,45,47,43,44,42,53,51,50,52,49/CRV:41.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s10;s11;s12d13;d7s11;d8s12;d14;d9;s13s14;s15s18;;;;;;s26;s26;s27;s28;s22;s23;s24;s25;s19;s29;s19;d37;s9s30s38;s16s18s35;d10s17;s41;d20;d21;d22;d23;d24;d25;s29s30;s22s26;s23s27;s24s28;s25s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;/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;-6.3373,6.8496,0;-9.3558,6.7481,0;-4.7337,4.287,0;-11.7739,3.9715,0;-8.0364,5.1392,0;-8.7308,4.4196,0;-7.0646,4.9032,0;-8.4505,3.4542,0;-6.7843,3.9379,0;-5.9344,7.7649,0;-9.9446,7.5563,0;-3.7397,4.3958,0;-12.7683,3.8656,0;-5.2309,-.0099,0;-10.1907,3.269,0;-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;-5.7461,6.0431,0;-8.3614,6.8539,0;-5.1366,3.3718,0;-11.3684,4.8855,0;-7.4759,3.2085,0;-7.3313,6.7409,0;-9.7613,5.834,0;-5.3249,5.0935,0;-11.1851,3.1632,0;-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;-8.4515,5.4178,0;-9.1797,4.1993,0;-7.0323,5.4022,0;-8.4858,2.9555,0;-6.3361,4.1594,0;-5.4768,7.5635,0;-6.392,7.9663,0;-5.733,8.2225,0;-9.5405,7.8507,0;-10.3487,7.2619,0;-10.2391,7.9604,0;-3.6853,3.8987,0;-3.794,4.8928,0;-3.2426,4.4501,0;-12.8212,4.3628,0;-12.7154,3.3684,0;-13.2655,3.8127,0;-5.7309,-.0121,0;-4.7309,-.0077,0;-10.2436,3.7662,0;-10.1378,2.7718,0;

Duplicates CHEMBL5195913_t0;CHEMBL5195913_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195913_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195913_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195913_t0.sdf

Formula	C₃₆H₃₁N₅O₁₂
MW	725.67
InChIKey	YALYHJCICRNYSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	17
HB_Donor	0
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.96
logP	2.3496
PSA	207.68
MR	184.368
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.24165
PM7_Total_Energy_ev	-9311.02986
PM7_Electronic_Energy_ev	-104846.52392
PM7_Dipole_Debye	8.67021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-2.151
PM7_COSMO_Area_square_ang	611.34
PM7_COSMO_Volue_cubic_ang	820.63
PM7_Electron_Affinity_ev	2.151
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	4.518627345844504
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[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]tetrahydropyran-2-yl]methyl acetate
SMILES	c1ccc2c(c1)c3c(n2Cc4cn(nn4)C5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c6c7ccccc7[n+](cc6C3=O)[O-]
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](n2nnc(c2)Cn2c3ccccc3c3c2C(=O)C2C4CCCCC4N(CC2C3=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C36H31N5O12/c1-17(42)49-16-27-33(50-18(2)43)34(51-19(3)44)35(52-20(4)45)36(53-27)40-14-21(37-38-40)13-39-25-11-7-5-9-22(25)29-30(39)32(47)28-23-10-6-8-12-26(23)41(48)15-24(28)31(29)46/h5-12,14-15,27,33-36H,13,16H2,1-4H3
InChI_3D	1S/C36H41N5O12/c1-17(42)49-16-27-33(50-18(2)43)34(51-19(3)44)35(52-20(4)45)36(53-27)40-14-21(37-38-40)13-39-25-11-7-5-9-22(25)29-30(39)32(47)28-23-10-6-8-12-26(23)41(48)15-24(28)31(29)46/h5,7,9,11,14,23-24,26-28,33-36,48H,6,8,10,12-13,15-16H2,1-4H3/t23?,24?,26?,27-,28?,33-,34+,35-,36-/m1/s1
AuxInfo	1/0/N:34,32,31,33,1,2,3,4,5,6,7,8,35,9,10,36,25,23,22,24,19,11,12,13,16,17,29,15,14,18,20,21,27,26,28,30,37,38,40,39,41,48,46,45,47,43,44,42,53,51,50,52,49/CRV:41.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s10;s11;s12d13;d7s11;d8s12;d14;d9;s13s14;s15s18;;;;;;s26;s26;s27;s28;s22;s23;s24;s25;s19;s29;s19;d37;s9s30s38;s16s18s35;d10s17;s41;d20;d21;d22;d23;d24;d25;s29s30;s22s26;s23s27;s24s28;s25s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;/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;-6.3373,6.8496,0;-9.3558,6.7481,0;-4.7337,4.287,0;-11.7739,3.9715,0;-8.0364,5.1392,0;-8.7308,4.4196,0;-7.0646,4.9032,0;-8.4505,3.4542,0;-6.7843,3.9379,0;-5.9344,7.7649,0;-9.9446,7.5563,0;-3.7397,4.3958,0;-12.7683,3.8656,0;-5.2309,-.0099,0;-10.1907,3.269,0;-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;-5.7461,6.0431,0;-8.3614,6.8539,0;-5.1366,3.3718,0;-11.3684,4.8855,0;-7.4759,3.2085,0;-7.3313,6.7409,0;-9.7613,5.834,0;-5.3249,5.0935,0;-11.1851,3.1632,0;-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;-8.4515,5.4178,0;-9.1797,4.1993,0;-7.0323,5.4022,0;-8.4858,2.9555,0;-6.3361,4.1594,0;-5.4768,7.5635,0;-6.392,7.9663,0;-5.733,8.2225,0;-9.5405,7.8507,0;-10.3487,7.2619,0;-10.2391,7.9604,0;-3.6853,3.8987,0;-3.794,4.8928,0;-3.2426,4.4501,0;-12.8212,4.3628,0;-12.7154,3.3684,0;-13.2655,3.8127,0;-5.7309,-.0121,0;-4.7309,-.0077,0;-10.2436,3.7662,0;-10.1378,2.7718,0;
Duplicates	CHEMBL5195913_t0;CHEMBL5195913_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195913_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195913_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195913_t0.sdf