CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110756_p7_t0 (11640)

Formula C₁₂H₁₈N₅O₄

MW 296.31

InChIKey KDSZZXDFRPUIGD-ZRRGGEAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP -0.3228

PSA 118.28

MR 81.23

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.66308

PM7_Total_Energy_ev -3820.59246

PM7_Electronic_Energy_ev -27163.63769

PM7_Dipole_Debye 3.88863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.748

PM7_LUMO_Energy_ev -4.12

PM7_COSMO_Area_square_ang 306.98

PM7_COSMO_Volue_cubic_ang 334.92

PM7_Electron_Affinity_ev 4.12

PM7_Ionization_Energy_ev 11.748

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -7.934

PM7_Electronigativity_ev 7.934

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 8.252275301520713

OPENEYE_Name 2-[[(3~{R})-9-hydroxy-6-methyl-1,2-dihydroimidazo[1,2-a]purin-5-ium-3-yl]methoxy]propane-1,3-diol

SMILES c1c([nH+]c2n1c(c3c(n2)N(CN3)COC(CO)CO)O)C

Canonical_SMILES OCC(OCN1CNc2c1nc1[nH]c(cn1c2O)C)CO

InChI 1/C12H17N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13,18-20H,3-6H2,1H3/p+1/fC12H18N5O4/h14H/q+1

InChI_3D 1S/C12H18N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13-14,18-20H,3-6H2,1H3

AuxInfo 1/1/N:8,1,9,10,7,11,2,12,4,6,5,3,16,13,14,17,15,19,20,18,21/E:(3,4)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s2;;;;s9s10;s2d3;s3d6;s1s3s5;s4s7;s6s7s11;s5;s9;s10;s11s12;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s18;s19;s20;s13;/rC:.5942,.8178,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;-1,0,0;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;.5941,-.8175,0;2.4229,-1.0029,0;1.5554,.5054,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;3.2666,-4.2816,0;7.071,-3.046,0;4.8599,-2.7127,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;-1,.5,0;-1,-.5,0;-1.5,-.0001,0;4.3721,-4.4482,0;4.0632,-3.4971,0;5.9654,-2.8793,0;6.2743,-3.8304,0;5.0265,-1.6071,0;4.0755,-1.916,0;5.3232,-4.1393,0;4.3968,1.2844,0;1.9929,2.2586,0;3.1626,-4.7706,0;7.175,-2.5569,0;.4396,-1.293,0;

Duplicates CHEMBL110756_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p7_t0.sdf

Formula	C₁₂H₁₈N₅O₄
MW	296.31
InChIKey	KDSZZXDFRPUIGD-ZRRGGEAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	-0.3228
PSA	118.28
MR	81.23
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.66308
PM7_Total_Energy_ev	-3820.59246
PM7_Electronic_Energy_ev	-27163.63769
PM7_Dipole_Debye	3.88863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.748
PM7_LUMO_Energy_ev	-4.12
PM7_COSMO_Area_square_ang	306.98
PM7_COSMO_Volue_cubic_ang	334.92
PM7_Electron_Affinity_ev	4.12
PM7_Ionization_Energy_ev	11.748
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-7.934
PM7_Electronigativity_ev	7.934
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	8.252275301520713
OPENEYE_Name	2-[[(3~{R})-9-hydroxy-6-methyl-1,2-dihydroimidazo[1,2-a]purin-5-ium-3-yl]methoxy]propane-1,3-diol
SMILES	c1c([nH+]c2n1c(c3c(n2)N(CN3)COC(CO)CO)O)C
Canonical_SMILES	OCC(OCN1CNc2c1nc1[nH]c(cn1c2O)C)CO
InChI	1/C12H17N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13,18-20H,3-6H2,1H3/p+1/fC12H18N5O4/h14H/q+1
InChI_3D	1S/C12H18N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,8,13-14,18-20H,3-6H2,1H3
AuxInfo	1/1/N:8,1,9,10,7,11,2,12,4,6,5,3,16,13,14,17,15,19,20,18,21/E:(3,4)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s2;;;;s9s10;s2d3;s3d6;s1s3s5;s4s7;s6s7s11;s5;s9;s10;s11s12;s1;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s18;s19;s20;s13;/rC:.5942,.8178,0;;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;4.8306,-.0007,0;-1,0,0;4.2177,-3.9727,0;6.1199,-3.3549,0;4.551,-1.7616,0;5.1688,-3.6638,0;.5941,-.8175,0;2.4229,-1.0029,0;1.5554,.5054,0;4.2423,.8089,0;4.2421,-.8105,0;2.4253,2.0075,0;3.2666,-4.2816,0;7.071,-3.046,0;4.8599,-2.7127,0;.4397,1.2933,0;5.2022,.3339,0;5.2022,-.3353,0;-1,.5,0;-1,-.5,0;-1.5,-.0001,0;4.3721,-4.4482,0;4.0632,-3.4971,0;5.9654,-2.8793,0;6.2743,-3.8304,0;5.0265,-1.6071,0;4.0755,-1.916,0;5.3232,-4.1393,0;4.3968,1.2844,0;1.9929,2.2586,0;3.1626,-4.7706,0;7.175,-2.5569,0;.4396,-1.293,0;
Duplicates	CHEMBL110756_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110756_p7_t0.sdf