CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101378_t0 (1457)

Formula C₁₃H₁₃N₇O₄

MW 331.29

InChIKey RODHWFQOANIJGV-VPZSYHKSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.64

logP 2.6867

PSA 174.62

MR 86.154

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.59421

PM7_Total_Energy_ev -4251.46363

PM7_Electronic_Energy_ev -30337.10088

PM7_Dipole_Debye 10.00403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 322.22

PM7_COSMO_Volue_cubic_ang 349.04

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.8787913396127682

OPENEYE_Name 8-(4,5-dimethoxy-2-nitro-phenyl)-3~{H}-purine-2,6-diamine

SMILES c1c(c(cc(c1OC)OC)[N+](=O)[O-])c2nc-3c(nc([nH]c3n2)N)N

Canonical_SMILES COc1cc([N](=O)O)c(cc1OC)c1nc2c(n1)c(N)nc([nH]2)N

InChI 1/C13H13N7O4/c1-23-7-3-5(6(20(21)22)4-8(7)24-2)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-4H,1-2H3,(H5,14,15,16,17,18,19)/f/h19H,14-15H2

InChI_3D 1S/C13H14N7O4/c1-23-7-3-5(6(20(21)22)4-8(7)24-2)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-4H,1-2H3,(H,21,22)(H5,14,15,16,17,18,19)

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,8,9,7,10,11,18,19,14,16,15,17,20,21,22,23,24/E:(21,22)/F:m/E:m/CRV:20.5/rA:37nCCCCCCCCCCCCCNNNNNNN+O-OOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;d8;s8;;;;d7s8;s7d10;s9d11;s10s11;s9;s11;s4;s20;d20;s5s12;s6s13;s1;s2;s12;s12;s12;s13;s13;s13;s17;s18;s18;s19;s19;/rC:3.9154,-1.8789,0;4.9204,-.1439,0;3.4178,-1.0114,0;3.9152,-.1439,0;4.9206,-1.8789,0;5.4282,-1.0113,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;4.9155,-3.6109,0;6.9283,-1.8773,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;3.4139,.7214,0;3.9126,1.5881,0;2.4139,.7198,0;5.418,-2.7463,0;6.4282,-1.0113,0;3.6647,-2.3116,0;5.1691,.2899,0;4.4833,-3.3596,0;5.3478,-3.8622,0;4.6643,-4.0432,0;6.4953,-2.1273,0;7.3612,-1.6272,0;7.1783,-2.3103,0;-.0003,-2.5116,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL101378_t0;CHEMBL101378_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101378_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101378_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101378_t0.sdf

Formula	C₁₃H₁₃N₇O₄
MW	331.29
InChIKey	RODHWFQOANIJGV-VPZSYHKSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.64
logP	2.6867
PSA	174.62
MR	86.154
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.59421
PM7_Total_Energy_ev	-4251.46363
PM7_Electronic_Energy_ev	-30337.10088
PM7_Dipole_Debye	10.00403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	322.22
PM7_COSMO_Volue_cubic_ang	349.04
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.8787913396127682
OPENEYE_Name	8-(4,5-dimethoxy-2-nitro-phenyl)-3~{H}-purine-2,6-diamine
SMILES	c1c(c(cc(c1OC)OC)[N+](=O)[O-])c2nc-3c(nc([nH]c3n2)N)N
Canonical_SMILES	COc1cc([N](=O)O)c(cc1OC)c1nc2c(n1)c(N)nc([nH]2)N
InChI	1/C13H13N7O4/c1-23-7-3-5(6(20(21)22)4-8(7)24-2)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-4H,1-2H3,(H5,14,15,16,17,18,19)/f/h19H,14-15H2
InChI_3D	1S/C13H14N7O4/c1-23-7-3-5(6(20(21)22)4-8(7)24-2)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-4H,1-2H3,(H,21,22)(H5,14,15,16,17,18,19)
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,8,9,7,10,11,18,19,14,16,15,17,20,21,22,23,24/E:(21,22)/F:m/E:m/CRV:20.5/rA:37nCCCCCCCCCCCCCNNNNNNN+O-OOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;d8;s8;;;;d7s8;s7d10;s9d11;s10s11;s9;s11;s4;s20;d20;s5s12;s6s13;s1;s2;s12;s12;s12;s13;s13;s13;s17;s18;s18;s19;s19;/rC:3.9154,-1.8789,0;4.9204,-.1439,0;3.4178,-1.0114,0;3.9152,-.1439,0;4.9206,-1.8789,0;5.4282,-1.0113,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;4.9155,-3.6109,0;6.9283,-1.8773,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;3.4139,.7214,0;3.9126,1.5881,0;2.4139,.7198,0;5.418,-2.7463,0;6.4282,-1.0113,0;3.6647,-2.3116,0;5.1691,.2899,0;4.4833,-3.3596,0;5.3478,-3.8622,0;4.6643,-4.0432,0;6.4953,-2.1273,0;7.3612,-1.6272,0;7.1783,-2.3103,0;-.0003,-2.5116,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL101378_t0;CHEMBL101378_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101378_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101378_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101378_t0.sdf