CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185733_p0 (2527531)

Formula C₂₀H₂₈N₈O₃

MW 428.49

InChIKey NVMKZAOUINYKRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.37

logP 0.9192

PSA 176.28

MR 113.017

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.37678

PM7_Total_Energy_ev -5207.96965

PM7_Electronic_Energy_ev -48204.57426

PM7_Dipole_Debye 7.35442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 402.02

PM7_COSMO_Volue_cubic_ang 526.61

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.1885

PM7_Electronigativity_ev 4.1885

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 2.23001553959578

OPENEYE_Name (1~{S},2~{R},3~{R},4~{S},6~{R})-4,6-diamino-3-[2-[4-[[4-(3-aminophenyl)imidazol-1-yl]methyl]triazol-1-yl]ethoxy]cyclohexane-1,2-diol

SMILES c1cc(cc(c1)N)c2cn(cn2)Cc3cn(nn3)CCOC4C(CC(C(C4O)O)N)N

Canonical_SMILES N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1OCCn1nnc(c1)Cn1cnc(c1)c1cccc(c1)N)O)O

InChI 1/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2

InChI_3D 1S/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2/t15-,16+,18+,19-,20-/m1/s1

AuxInfo 1/0/N:1,2,3,19,20,4,12,18,6,5,7,8,9,11,13,14,10,15,17,16,26,27,28,21,22,23,24,25,29,30,31/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s8;d6;;s12;s12;s13;s14;s15s16;s11;;s19;d7s10;s11;d22;s5s7s18;s6s19s23;s9;s13;s14;s15;s17;s16s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-.4635,-3.4857,0;.1219,-2.6748,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-3.2842,9.5153,0;-2.3903,9.9638,0;-3.3485,8.5174,0;-1.5523,9.4086,0;-2.5105,7.9622,0;-1.6082,8.405,0;.8057,1.5907,0;-.2931,4.9381,0;-.8844,5.7445,0;1.3079,-.9519,0;1.6127,3.1817,0;1.3028,4.1341,0;.8072,.5907,0;.2982,4.1316,0;-2.8721,-2.3605,0;-3.4334,11.3689,0;-4.0486,6.9135,0;-.857,11.0145,0;.1303,8.6058,0;-1.4757,6.5509,0;-.2594,-3.9421,0;.6191,-2.727,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;-.48,3.0222,0;2.0953,.1539,0;-3.781,9.4594,0;-3.4264,9.9947,0;-2.0463,10.3266,0;-3.8344,8.6352,0;-1.0657,9.2936,0;-2.8556,7.6004,0;-1.4673,7.9253,0;1.3057,1.5915,0;.3057,1.5899,0;.1101,5.2337,0;-.6963,4.6424,0;-1.2876,5.4488,0;-.4812,6.0402,0;-3.1659,-2.7651,0;-3.0755,-1.9038,0;-3.9301,11.3116,0;-3.2347,11.8278,0;-3.7517,6.5112,0;-4.5454,6.8576,0;-.3603,11.0719,0;.4283,8.2043,0;

Duplicates CHEMBL5185733_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p0.sdf

Formula	C₂₀H₂₈N₈O₃
MW	428.49
InChIKey	NVMKZAOUINYKRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.37
logP	0.9192
PSA	176.28
MR	113.017
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.37678
PM7_Total_Energy_ev	-5207.96965
PM7_Electronic_Energy_ev	-48204.57426
PM7_Dipole_Debye	7.35442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	402.02
PM7_COSMO_Volue_cubic_ang	526.61
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.1885
PM7_Electronigativity_ev	4.1885
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	2.23001553959578
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{S},6~{R})-4,6-diamino-3-[2-[4-[[4-(3-aminophenyl)imidazol-1-yl]methyl]triazol-1-yl]ethoxy]cyclohexane-1,2-diol
SMILES	c1cc(cc(c1)N)c2cn(cn2)Cc3cn(nn3)CCOC4C(CC(C(C4O)O)N)N
Canonical_SMILES	N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1OCCn1nnc(c1)Cn1cnc(c1)c1cccc(c1)N)O)O
InChI	1/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2
InChI_3D	1S/C20H28N8O3/c21-13-3-1-2-12(6-13)17-10-27(11-24-17)8-14-9-28(26-25-14)4-5-31-20-16(23)7-15(22)18(29)19(20)30/h1-3,6,9-11,15-16,18-20,29-30H,4-5,7-8,21-23H2/t15-,16+,18+,19-,20-/m1/s1
AuxInfo	1/0/N:1,2,3,19,20,4,12,18,6,5,7,8,9,11,13,14,10,15,17,16,26,27,28,21,22,23,24,25,29,30,31/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s8;d6;;s12;s12;s13;s14;s15s16;s11;;s19;d7s10;s11;d22;s5s7s18;s6s19s23;s9;s13;s14;s15;s17;s16s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-.4635,-3.4857,0;.1219,-2.6748,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-3.2842,9.5153,0;-2.3903,9.9638,0;-3.3485,8.5174,0;-1.5523,9.4086,0;-2.5105,7.9622,0;-1.6082,8.405,0;.8057,1.5907,0;-.2931,4.9381,0;-.8844,5.7445,0;1.3079,-.9519,0;1.6127,3.1817,0;1.3028,4.1341,0;.8072,.5907,0;.2982,4.1316,0;-2.8721,-2.3605,0;-3.4334,11.3689,0;-4.0486,6.9135,0;-.857,11.0145,0;.1303,8.6058,0;-1.4757,6.5509,0;-.2594,-3.9421,0;.6191,-2.727,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;-.48,3.0222,0;2.0953,.1539,0;-3.781,9.4594,0;-3.4264,9.9947,0;-2.0463,10.3266,0;-3.8344,8.6352,0;-1.0657,9.2936,0;-2.8556,7.6004,0;-1.4673,7.9253,0;1.3057,1.5915,0;.3057,1.5899,0;.1101,5.2337,0;-.6963,4.6424,0;-1.2876,5.4488,0;-.4812,6.0402,0;-3.1659,-2.7651,0;-3.0755,-1.9038,0;-3.9301,11.3116,0;-3.2347,11.8278,0;-3.7517,6.5112,0;-4.5454,6.8576,0;-.3603,11.0719,0;.4283,8.2043,0;
Duplicates	CHEMBL5185733_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185733_p0.sdf