CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196220_p0_t1 (2538980)

Formula C₂₁H₃₃N₆O₇

MW 481.53

InChIKey XQDBSGWKEMRNGZ-YZAVDOMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.23

logP -1.1142

PSA 206.32

MR 124.963

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.77683

PM7_Total_Energy_ev -6199.29014

PM7_Electronic_Energy_ev -55509.19765

PM7_Dipole_Debye 24.92128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.563

PM7_LUMO_Energy_ev -3.179

PM7_COSMO_Area_square_ang 475.85

PM7_COSMO_Volue_cubic_ang 567.25

PM7_Electron_Affinity_ev 3.179

PM7_Ionization_Energy_ev 10.563

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -6.871

PM7_Electronigativity_ev 6.871

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 6.393640438786566

OPENEYE_Name 6-[2-nitro-4-(triazol-1-yl)anilino]hexyl-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium

SMILES c1cc(c(cc1n2ccnn2)N(=O)=O)NCCCCCC[NH2+]C3CC(C(C(C3O)O)O)(CO)O

Canonical_SMILES OC[C@@]1(O)C[C@H]([NH2+]CCCCCCNc2ccc(cc2N(=O)=O)n2ccnn2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/p+1/fC21H33N6O7/h23H/q+1

InChI_3D 1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/p+1/t16-,18-,19+,20-,21-/m0/s1

AuxInfo 1/1/N:16,17,18,19,1,2,20,21,4,5,3,9,15,6,7,10,8,11,12,13,14,25,27,22,23,24,26,34,30,31,32,33,28,29/E:(33,34)/F:m/E:m/CRV:27.5/rA:67cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;s9;s10;s11;s12;s9s13;s14;;s16;s16;s17;s18;s19;s4;d22;s5s6s23;s7s20;s8;s10s21;d26;d26;s11;s12;s13;s14;s15;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;s27;s30;s31;s32;s33;s34;/rC:-.3668,3.0425,0;-.3727,4.0426,0;1.3683,3.0478,0;;-.3065,.9518,0;.4993,2.5426,0;.4963,4.5478,0;1.3712,4.0529,0;-8.1038,10.0483,0;-7.1131,9.8777,0;-6.4756,10.6482,0;-6.8187,11.5876,0;-7.8093,11.7582,0;-8.4569,10.9894,0;-9.9672,10.1054,0;-2.1165,7.0323,0;-2.9855,7.5272,0;-1.2476,6.5374,0;-3.8545,8.022,0;-.3786,6.0426,0;-4.7235,8.5169,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;.4904,5.5477,0;2.2358,4.5555,0;-5.5924,9.0117,0;2.2328,5.5555,0;3.1033,4.0581,0;-4.9627,11.5278,0;-6.824,13.3375,0;-9.3249,12.6331,0;-9.1012,11.7541,0;-10.8302,9.6002,0;-.7991,2.7913,0;-.8068,4.2906,0;1.8013,2.7978,0;-.2944,-.4041,0;-.7821,1.1061,0;-8.1008,9.5483,0;-8.5955,9.9576,0;-7.2818,9.407,0;-6.1523,10.2668,0;-6.3265,11.6754,0;-7.6392,12.2283,0;-9.7146,9.6739,0;-10.2197,10.5369,0;-1.8691,7.4668,0;-2.364,6.5978,0;-3.2329,7.0927,0;-2.7381,7.9616,0;-1.0001,6.9719,0;-1.495,6.103,0;-4.1019,7.5875,0;-3.6071,8.4565,0;-.1312,6.4771,0;-.626,5.6081,0;-4.9709,8.0824,0;-4.476,8.9514,0;.9219,5.8003,0;-5.345,9.4462,0;-5.8399,8.5772,0;-4.529,11.2791,0;-6.3917,13.5889,0;-9.3249,13.1331,0;-9.5934,11.6663,0;-10.8272,9.1002,0;

Duplicates CHEMBL5196220_p0_t1;CHEMBL5196220_p7_t0;CHEMBL5196220_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t1.sdf

Formula	C₂₁H₃₃N₆O₇
MW	481.53
InChIKey	XQDBSGWKEMRNGZ-YZAVDOMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.23
logP	-1.1142
PSA	206.32
MR	124.963
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.77683
PM7_Total_Energy_ev	-6199.29014
PM7_Electronic_Energy_ev	-55509.19765
PM7_Dipole_Debye	24.92128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.563
PM7_LUMO_Energy_ev	-3.179
PM7_COSMO_Area_square_ang	475.85
PM7_COSMO_Volue_cubic_ang	567.25
PM7_Electron_Affinity_ev	3.179
PM7_Ionization_Energy_ev	10.563
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-6.871
PM7_Electronigativity_ev	6.871
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	6.393640438786566
OPENEYE_Name	6-[2-nitro-4-(triazol-1-yl)anilino]hexyl-[(1~{S},2~{S},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]ammonium
SMILES	c1cc(c(cc1n2ccnn2)N(=O)=O)NCCCCCC[NH2+]C3CC(C(C(C3O)O)O)(CO)O
Canonical_SMILES	OC[C@@]1(O)C[C@H]([NH2+]CCCCCCNc2ccc(cc2N(=O)=O)n2ccnn2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/p+1/fC21H33N6O7/h23H/q+1
InChI_3D	1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/p+1/t16-,18-,19+,20-,21-/m0/s1
AuxInfo	1/1/N:16,17,18,19,1,2,20,21,4,5,3,9,15,6,7,10,8,11,12,13,14,25,27,22,23,24,26,34,30,31,32,33,28,29/E:(33,34)/F:m/E:m/CRV:27.5/rA:67cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;s9;s10;s11;s12;s9s13;s14;;s16;s16;s17;s18;s19;s4;d22;s5s6s23;s7s20;s8;s10s21;d26;d26;s11;s12;s13;s14;s15;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;s27;s30;s31;s32;s33;s34;/rC:-.3668,3.0425,0;-.3727,4.0426,0;1.3683,3.0478,0;;-.3065,.9518,0;.4993,2.5426,0;.4963,4.5478,0;1.3712,4.0529,0;-8.1038,10.0483,0;-7.1131,9.8777,0;-6.4756,10.6482,0;-6.8187,11.5876,0;-7.8093,11.7582,0;-8.4569,10.9894,0;-9.9672,10.1054,0;-2.1165,7.0323,0;-2.9855,7.5272,0;-1.2476,6.5374,0;-3.8545,8.022,0;-.3786,6.0426,0;-4.7235,8.5169,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;.4904,5.5477,0;2.2358,4.5555,0;-5.5924,9.0117,0;2.2328,5.5555,0;3.1033,4.0581,0;-4.9627,11.5278,0;-6.824,13.3375,0;-9.3249,12.6331,0;-9.1012,11.7541,0;-10.8302,9.6002,0;-.7991,2.7913,0;-.8068,4.2906,0;1.8013,2.7978,0;-.2944,-.4041,0;-.7821,1.1061,0;-8.1008,9.5483,0;-8.5955,9.9576,0;-7.2818,9.407,0;-6.1523,10.2668,0;-6.3265,11.6754,0;-7.6392,12.2283,0;-9.7146,9.6739,0;-10.2197,10.5369,0;-1.8691,7.4668,0;-2.364,6.5978,0;-3.2329,7.0927,0;-2.7381,7.9616,0;-1.0001,6.9719,0;-1.495,6.103,0;-4.1019,7.5875,0;-3.6071,8.4565,0;-.1312,6.4771,0;-.626,5.6081,0;-4.9709,8.0824,0;-4.476,8.9514,0;.9219,5.8003,0;-5.345,9.4462,0;-5.8399,8.5772,0;-4.529,11.2791,0;-6.3917,13.5889,0;-9.3249,13.1331,0;-9.5934,11.6663,0;-10.8272,9.1002,0;
Duplicates	CHEMBL5196220_p0_t1;CHEMBL5196220_p7_t0;CHEMBL5196220_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t1.sdf