CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196220_p0_t0 (2538979)

Formula C₂₁H₃₂N₆O₇

MW 480.52

InChIKey XQDBSGWKEMRNGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.84

logP 0.1943

PSA 205.58

MR 122.125

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.79202

PM7_Total_Energy_ev -6191.25696

PM7_Electronic_Energy_ev -52840.07524

PM7_Dipole_Debye 13.71776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 486.41

PM7_COSMO_Volue_cubic_ang 564.46

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 3.470244493969586

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[2-nitro-4-(triazol-1-yl)anilino]hexylamino]cyclohexane-1,2,3,4-tetrol

SMILES c1cc(c(cc1n2ccnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O

Canonical_SMILES OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N](=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

InChI_3D 1S/C21H33N6O7/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,(H,33,34)/t16-,18-,19+,20-,21-/m0/s1

AuxInfo 1/0/N:16,17,18,19,1,2,20,21,4,5,3,9,15,6,7,10,8,11,12,13,14,25,26,22,23,24,27,34,30,31,32,33,28,29/E:(33,34)/CRV:27.5/rA:66cCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;s9;s10;s11;s12;s9s13;s14;;s16;s16;s17;s18;s19;s4;d22;s5s6s23;s7s20;s10s21;s8;s27;d27;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;s26;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;-5.2664,11.7089,0;-5.6028,10.7617,0;-6.5868,10.5832,0;-7.2378,11.3423,0;-6.9014,12.2895,0;-5.9141,12.4777,0;-4.4037,13.3616,0;-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;-5.5924,9.0117,0;2.2358,4.5555,0;2.2328,5.5555,0;3.1033,4.0581,0;-8.0945,9.6948,0;-8.761,12.2038,0;-6.9221,14.0394,0;-6.2653,13.4139,0;-3.5406,13.8667,0;-.7991,2.7913,0;-.8068,4.2906,0;1.8013,2.7978,0;-.2944,-.4041,0;-.7821,1.1061,0;-4.832,11.4615,0;-4.9466,12.0932,0;-5.1098,10.6783,0;-6.4125,10.1145,0;-7.5554,10.9561,0;-7.3947,12.3715,0;-4.1511,12.9301,0;-4.6562,13.7931,0;-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;-6.024,8.7592,0;-8.0901,9.1948,0;-9.1918,11.95,0;-7.358,14.2843,0;-5.9477,13.8001,0;-3.1062,13.6192,0;

Duplicates CHEMBL5196220_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t0.sdf

Formula	C₂₁H₃₂N₆O₇
MW	480.52
InChIKey	XQDBSGWKEMRNGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.84
logP	0.1943
PSA	205.58
MR	122.125
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.79202
PM7_Total_Energy_ev	-6191.25696
PM7_Electronic_Energy_ev	-52840.07524
PM7_Dipole_Debye	13.71776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	486.41
PM7_COSMO_Volue_cubic_ang	564.46
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	3.470244493969586
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[2-nitro-4-(triazol-1-yl)anilino]hexylamino]cyclohexane-1,2,3,4-tetrol
SMILES	c1cc(c(cc1n2ccnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
Canonical_SMILES	OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N](=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
InChI_3D	1S/C21H33N6O7/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,(H,33,34)/t16-,18-,19+,20-,21-/m0/s1
AuxInfo	1/0/N:16,17,18,19,1,2,20,21,4,5,3,9,15,6,7,10,8,11,12,13,14,25,26,22,23,24,27,34,30,31,32,33,28,29/E:(33,34)/CRV:27.5/rA:66cCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;s9;s10;s11;s12;s9s13;s14;;s16;s16;s17;s18;s19;s4;d22;s5s6s23;s7s20;s10s21;s8;s27;d27;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;s26;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;-5.2664,11.7089,0;-5.6028,10.7617,0;-6.5868,10.5832,0;-7.2378,11.3423,0;-6.9014,12.2895,0;-5.9141,12.4777,0;-4.4037,13.3616,0;-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;-5.5924,9.0117,0;2.2358,4.5555,0;2.2328,5.5555,0;3.1033,4.0581,0;-8.0945,9.6948,0;-8.761,12.2038,0;-6.9221,14.0394,0;-6.2653,13.4139,0;-3.5406,13.8667,0;-.7991,2.7913,0;-.8068,4.2906,0;1.8013,2.7978,0;-.2944,-.4041,0;-.7821,1.1061,0;-4.832,11.4615,0;-4.9466,12.0932,0;-5.1098,10.6783,0;-6.4125,10.1145,0;-7.5554,10.9561,0;-7.3947,12.3715,0;-4.1511,12.9301,0;-4.6562,13.7931,0;-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;-6.024,8.7592,0;-8.0901,9.1948,0;-9.1918,11.95,0;-7.358,14.2843,0;-5.9477,13.8001,0;-3.1062,13.6192,0;
Duplicates	CHEMBL5196220_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196220_p0_t0.sdf