CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111373_s0_p0_t1 (12380)

Formula C₁₁H₁₃BrN₅O₃

MW 343.16

InChIKey MVRWUGCCQRLDAT-NNISNHFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -1.0839

PSA 95.22

MR 81.0765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.92987

PM7_Total_Energy_ev -3556.51631

PM7_Electronic_Energy_ev -24173.76556

PM7_Dipole_Debye 8.80625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.052

PM7_LUMO_Energy_ev -5.848

PM7_COSMO_Area_square_ang 300.18

PM7_COSMO_Volue_cubic_ang 326.92

PM7_Electron_Affinity_ev 5.848

PM7_Ionization_Energy_ev 13.052

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -9.45

PM7_Electronigativity_ev 9.45

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 12.396238200999445

OPENEYE_Name (2~{R},3~{S})-2-bromo-3-(2-hydroxyethoxymethyl)-6-methyl-2~{H}-imidazo[1,2-a]purin-5-ium-9-one

SMILES c1c([nH+]c2n1c(=O)c3=NC(N(c3n2)COCCO)Br)C

Canonical_SMILES OCCOCN1[C@H](Br)N=c2c1nc1[nH]c(cn1c2=O)C

InChI 1/C11H12BrN5O3/c1-6-4-16-9(19)7-8(15-11(16)13-6)17(10(12)14-7)5-20-3-2-18/h4,10,18H,2-3,5H2,1H3/p+1/fC11H13BrN5O3/h13H/q+1

InChI_3D 1S/C11H13BrN5O3/c1-6-4-16-9(19)7-8(15-11(16)13-6)17(10(12)14-7)5-20-3-2-18/h4,10,13,18H,2-3,5H2,1H3/t10-/m1/s1

AuxInfo 1/1/N:8,9,10,1,11,2,4,5,6,7,3,20,15,13,12,14,16,18,17,19/F:m/rA:33cCCCCCCCCCCCNNNN+NOOOBrHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s2;;s9;;s3d5;d4s7;s1s3s6;s2d3;s5s7s11;d6;s9;s10s11;s7;s1;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;/rC:-.5883,.8096,0;;-1.5403,-.5004,0;-3.2752,.5061,0;-3.2752,-.5047,0;-2.4077,1.0082,0;-4.8306,.0007,0;1,0,0;-5.4728,-4.621,0;-5.1637,-3.6699,0;-4.5456,-1.7678,0;-2.4077,-1.0022,0;-4.2364,.8185,0;-1.5403,.5005,0;-.5885,-.8098,0;-4.2365,-.8168,0;-2.4053,2.0082,0;-5.7818,-5.572,0;-4.8546,-2.7189,0;-5.5737,-.6685,0;-.4338,1.2851,0;-5.2022,.3353,0;1,.5,0;1.5,0,0;1,-.5,0;-4.9973,-4.7755,0;-5.9483,-4.4664,0;-5.6392,-3.5154,0;-4.6882,-3.8245,0;-4.07,-1.9224,0;-5.0211,-1.6133,0;-.4341,-1.2853,0;-5.4473,-5.9436,0;

Duplicates CHEMBL111373_s0_p0_t1;CHEMBL111373_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111373_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111373_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111373_s0_p0_t1.sdf

Formula	C₁₁H₁₃BrN₅O₃
MW	343.16
InChIKey	MVRWUGCCQRLDAT-NNISNHFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-1.0839
PSA	95.22
MR	81.0765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.92987
PM7_Total_Energy_ev	-3556.51631
PM7_Electronic_Energy_ev	-24173.76556
PM7_Dipole_Debye	8.80625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.052
PM7_LUMO_Energy_ev	-5.848
PM7_COSMO_Area_square_ang	300.18
PM7_COSMO_Volue_cubic_ang	326.92
PM7_Electron_Affinity_ev	5.848
PM7_Ionization_Energy_ev	13.052
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-9.45
PM7_Electronigativity_ev	9.45
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	12.396238200999445
OPENEYE_Name	(2~{R},3~{S})-2-bromo-3-(2-hydroxyethoxymethyl)-6-methyl-2~{H}-imidazo[1,2-a]purin-5-ium-9-one
SMILES	c1c([nH+]c2n1c(=O)c3=NC(N(c3n2)COCCO)Br)C
Canonical_SMILES	OCCOCN1[C@H](Br)N=c2c1nc1[nH]c(cn1c2=O)C
InChI	1/C11H12BrN5O3/c1-6-4-16-9(19)7-8(15-11(16)13-6)17(10(12)14-7)5-20-3-2-18/h4,10,18H,2-3,5H2,1H3/p+1/fC11H13BrN5O3/h13H/q+1
InChI_3D	1S/C11H13BrN5O3/c1-6-4-16-9(19)7-8(15-11(16)13-6)17(10(12)14-7)5-20-3-2-18/h4,10,13,18H,2-3,5H2,1H3/t10-/m1/s1
AuxInfo	1/1/N:8,9,10,1,11,2,4,5,6,7,3,20,15,13,12,14,16,18,17,19/F:m/rA:33cCCCCCCCCCCCNNNN+NOOOBrHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s2;;s9;;s3d5;d4s7;s1s3s6;s2d3;s5s7s11;d6;s9;s10s11;s7;s1;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;/rC:-.5883,.8096,0;;-1.5403,-.5004,0;-3.2752,.5061,0;-3.2752,-.5047,0;-2.4077,1.0082,0;-4.8306,.0007,0;1,0,0;-5.4728,-4.621,0;-5.1637,-3.6699,0;-4.5456,-1.7678,0;-2.4077,-1.0022,0;-4.2364,.8185,0;-1.5403,.5005,0;-.5885,-.8098,0;-4.2365,-.8168,0;-2.4053,2.0082,0;-5.7818,-5.572,0;-4.8546,-2.7189,0;-5.5737,-.6685,0;-.4338,1.2851,0;-5.2022,.3353,0;1,.5,0;1.5,0,0;1,-.5,0;-4.9973,-4.7755,0;-5.9483,-4.4664,0;-5.6392,-3.5154,0;-4.6882,-3.8245,0;-4.07,-1.9224,0;-5.0211,-1.6133,0;-.4341,-1.2853,0;-5.4473,-5.9436,0;
Duplicates	CHEMBL111373_s0_p0_t1;CHEMBL111373_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111373_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111373_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111373_s0_p0_t1.sdf