CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108884_p7_t0 (9506)

Formula C₁₂H₁₈N₅O

MW 248.31

InChIKey CWYRSPHCTWUPMZ-NCLNLTMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 0.2804

PSA 79.46

MR 73.6974

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.49997

PM7_Total_Energy_ev -2936.60822

PM7_Electronic_Energy_ev -21272.96058

PM7_Dipole_Debye 9.42001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.856

PM7_LUMO_Energy_ev -4.729

PM7_COSMO_Area_square_ang 265.81

PM7_COSMO_Volue_cubic_ang 292.76

PM7_Electron_Affinity_ev 4.729

PM7_Ionization_Energy_ev 12.856

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -8.7925

PM7_Electronigativity_ev 8.7925

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 9.512496154792666

OPENEYE_Name 4-propyl-7,8,9,10-tetrahydro-1~{H}-[1,3]diazepino[2,1-f]purin-11-ium-5-one

SMILES c1nc2c([nH]1)C3=[NH+]CCCCN3C(=O)N2CCC

Canonical_SMILES CCCn1c(=O)n2CCCC[NH]=c2c2c1nc[nH]2

InChI 1/C12H17N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8H,2-7H2,1H3,(H,14,15)/p+1/fC12H18N5O/h13-14H/q+1

InChI_3D 1S/C12H18N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8,13H,2-7H2,1H3,(H,14,15)

AuxInfo 1/1/N:10,11,6,7,8,12,9,1,2,4,3,5,14,15,13,16,17,18/F:m/rA:36nCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s10;s11;d1s3;d4s8;s1s2;s3s5s12;s4s5s9;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s14;/rC:;1.309,-.9511,0;.5,-1.5388,0;2.2226,-1.3578,0;1.5181,-2.9401,0;4.4535,-1.6261,0;4.1161,-2.5675,0;3.9278,-.7754,0;3.1698,-2.8907,0;-1.8225,-4.2967,0;-1.0135,-3.7089,0;-.2045,-3.1211,0;-.309,-.9511,0;2.9349,-.656,0;1,0,0;.6045,-2.5334,0;2.3271,-2.3523,0;1.6226,-3.9346,0;-.2939,.4045,0;4.8097,-1.2752,0;4.8748,-1.8952,0;4.6126,-2.6272,0;4.1684,-3.0647,0;3.8755,-.2781,0;4.4009,-.6138,0;3.4327,-3.316,0;2.8136,-3.2416,0;-2.1164,-3.8922,0;-1.5286,-4.7012,0;-2.227,-4.5906,0;-1.3074,-3.3044,0;-.7196,-4.1134,0;-.4984,-2.7166,0;.0894,-3.5257,0;1.2939,.4045,0;2.7733,-.1828,0;

Duplicates CHEMBL108884_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p7_t0.sdf

Formula	C₁₂H₁₈N₅O
MW	248.31
InChIKey	CWYRSPHCTWUPMZ-NCLNLTMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	0.2804
PSA	79.46
MR	73.6974
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.49997
PM7_Total_Energy_ev	-2936.60822
PM7_Electronic_Energy_ev	-21272.96058
PM7_Dipole_Debye	9.42001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.856
PM7_LUMO_Energy_ev	-4.729
PM7_COSMO_Area_square_ang	265.81
PM7_COSMO_Volue_cubic_ang	292.76
PM7_Electron_Affinity_ev	4.729
PM7_Ionization_Energy_ev	12.856
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-8.7925
PM7_Electronigativity_ev	8.7925
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	9.512496154792666
OPENEYE_Name	4-propyl-7,8,9,10-tetrahydro-1~{H}-[1,3]diazepino[2,1-f]purin-11-ium-5-one
SMILES	c1nc2c([nH]1)C3=[NH+]CCCCN3C(=O)N2CCC
Canonical_SMILES	CCCn1c(=O)n2CCCC[NH]=c2c2c1nc[nH]2
InChI	1/C12H17N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8H,2-7H2,1H3,(H,14,15)/p+1/fC12H18N5O/h13-14H/q+1
InChI_3D	1S/C12H18N5O/c1-2-6-16-11-9(14-8-15-11)10-13-5-3-4-7-17(10)12(16)18/h8,13H,2-7H2,1H3,(H,14,15)
AuxInfo	1/1/N:10,11,6,7,8,12,9,1,2,4,3,5,14,15,13,16,17,18/F:m/rA:36nCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s10;s11;d1s3;d4s8;s1s2;s3s5s12;s4s5s9;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s14;/rC:;1.309,-.9511,0;.5,-1.5388,0;2.2226,-1.3578,0;1.5181,-2.9401,0;4.4535,-1.6261,0;4.1161,-2.5675,0;3.9278,-.7754,0;3.1698,-2.8907,0;-1.8225,-4.2967,0;-1.0135,-3.7089,0;-.2045,-3.1211,0;-.309,-.9511,0;2.9349,-.656,0;1,0,0;.6045,-2.5334,0;2.3271,-2.3523,0;1.6226,-3.9346,0;-.2939,.4045,0;4.8097,-1.2752,0;4.8748,-1.8952,0;4.6126,-2.6272,0;4.1684,-3.0647,0;3.8755,-.2781,0;4.4009,-.6138,0;3.4327,-3.316,0;2.8136,-3.2416,0;-2.1164,-3.8922,0;-1.5286,-4.7012,0;-2.227,-4.5906,0;-1.3074,-3.3044,0;-.7196,-4.1134,0;-.4984,-2.7166,0;.0894,-3.5257,0;1.2939,.4045,0;2.7733,-.1828,0;
Duplicates	CHEMBL108884_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108884_p7_t0.sdf