CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107815_s0 (8361)

Formula C₁₂H₁₇N₅

MW 231.3

InChIKey IBPWUJWVZCKLJZ-FQGZDDAFNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.6588

PSA 58.53

MR 68.7744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.55215

PM7_Total_Energy_ev -2632.57637

PM7_Electronic_Energy_ev -17934.82458

PM7_Dipole_Debye 2.92181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 272.36

PM7_COSMO_Volue_cubic_ang 295.52

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.4462693975903615

OPENEYE_Name ~{N}-cyclopropyl-9-[(1~{R})-1-methylpropyl]purin-9-ium-7-id-6-amine

SMILES c1[n-]c2c([n+]1C(C)CC)ncnc2NC3CC3

Canonical_SMILES CC[C@H](n1c[nH]c2c1ncnc2NC1CC1)C

InChI 1/C12H16N5/c1-3-8(2)17-7-15-10-11(16-9-4-5-9)13-6-14-12(10)17/h6-9H,3-5H2,1-2H3/q-1/p+1/fC12H17N5/h16H/q

InChI_3D 1S/C12H18N5/c1-3-8(2)17-7-15-10-11(16-9-4-5-9)13-6-14-12(10)17/h6-9,15H,3-5H2,1-2H3,(H,13,14,16)/t8-/m1/s1

AuxInfo 1/5/N:9,10,11,6,7,2,1,12,8,3,5,4,15,14,13,17,16/E:(4,5)/F:m/E:m/CRV:13-1/rA:34cCCCCCCCCCCCCN-NNN+NHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s9;s10s11;s1s3;d2s4;s2d5;d1s4s12;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s17;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;4.2686,-2.8727,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;4.1142,-2.3972,0;4.4231,-3.3483,0;4.7442,-2.7182,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.4721,-3.6572,0;3.1631,-2.7062,0;2.521,-3.9662,0;.433,1.25,0;

Duplicates CHEMBL107815_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107815_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107815_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107815_s0.sdf

Formula	C₁₂H₁₇N₅
MW	231.3
InChIKey	IBPWUJWVZCKLJZ-FQGZDDAFNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.6588
PSA	58.53
MR	68.7744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.55215
PM7_Total_Energy_ev	-2632.57637
PM7_Electronic_Energy_ev	-17934.82458
PM7_Dipole_Debye	2.92181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	272.36
PM7_COSMO_Volue_cubic_ang	295.52
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.4462693975903615
OPENEYE_Name	~{N}-cyclopropyl-9-[(1~{R})-1-methylpropyl]purin-9-ium-7-id-6-amine
SMILES	c1[n-]c2c([n+]1C(C)CC)ncnc2NC3CC3
Canonical_SMILES	CC[C@H](n1c[nH]c2c1ncnc2NC1CC1)C
InChI	1/C12H16N5/c1-3-8(2)17-7-15-10-11(16-9-4-5-9)13-6-14-12(10)17/h6-9H,3-5H2,1-2H3/q-1/p+1/fC12H17N5/h16H/q
InChI_3D	1S/C12H18N5/c1-3-8(2)17-7-15-10-11(16-9-4-5-9)13-6-14-12(10)17/h6-9,15H,3-5H2,1-2H3,(H,13,14,16)/t8-/m1/s1
AuxInfo	1/5/N:9,10,11,6,7,2,1,12,8,3,5,4,15,14,13,17,16/E:(4,5)/F:m/E:m/CRV:13-1/rA:34cCCCCCCCCCCCCN-NNN+NHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s9;s10s11;s1s3;d2s4;s2d5;d1s4s12;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s17;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;4.2686,-2.8727,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;4.1142,-2.3972,0;4.4231,-3.3483,0;4.7442,-2.7182,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.4721,-3.6572,0;3.1631,-2.7062,0;2.521,-3.9662,0;.433,1.25,0;
Duplicates	CHEMBL107815_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107815_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107815_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107815_s0.sdf