CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100803 (847)

Formula C₁₆H₁₉N₅O

MW 297.36

InChIKey VPJKMSTVIOAGLV-CMNYYERHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.17

PSA 75.72

MR 86.5484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.3647

PM7_Total_Energy_ev -3446.31079

PM7_Electronic_Energy_ev -24805.35331

PM7_Dipole_Debye 6.14906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 334.25

PM7_COSMO_Volue_cubic_ang 360.61

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.5507425327079734

OPENEYE_Name 3-isopropyl-~{N}-[(4-methoxyphenyl)methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1cc(ccc1CNc2c3c(c(n[nH]3)C(C)C)ncn2)OC

Canonical_SMILES COc1ccc(cc1)CNc1ncnc2c1[nH]nc2C(C)C

InChI 1/C16H19N5O/c1-10(2)13-14-15(21-20-13)16(19-9-18-14)17-8-11-4-6-12(22-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)/f/h17,21H

InChI_3D 1S/C16H19N5O/c1-10(2)13-14-15(21-20-13)16(19-9-18-14)17-8-11-4-6-12(22-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)

AuxInfo 1/1/N:12,13,14,1,2,3,4,15,5,16,6,9,10,7,8,11,21,17,18,19,20,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;s7;s8;;;;s6;s10s12s13;d5s7;s5d11;d10;s8s19;s11s15;s9s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s21;/rC:-1.7291,3,0;-2.5966,1.4975,0;-2.5997,3.5026,0;-3.4672,2.0001,0;-.868,-1.5137,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-3.4731,3.0052,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-4.3391,4.5052,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-4.3391,3.5052,0;-1.2958,3.2494,0;-2.5959,.9975,0;-2.5982,4.0026,0;-3.8994,1.7488,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-3.8391,4.5052,0;-4.8391,4.5052,0;-4.3391,5.0052,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;

Duplicates CHEMBL100803

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100803.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100803.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100803.sdf

Formula	C₁₆H₁₉N₅O
MW	297.36
InChIKey	VPJKMSTVIOAGLV-CMNYYERHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.17
PSA	75.72
MR	86.5484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.3647
PM7_Total_Energy_ev	-3446.31079
PM7_Electronic_Energy_ev	-24805.35331
PM7_Dipole_Debye	6.14906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	334.25
PM7_COSMO_Volue_cubic_ang	360.61
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.5507425327079734
OPENEYE_Name	3-isopropyl-~{N}-[(4-methoxyphenyl)methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1cc(ccc1CNc2c3c(c(n[nH]3)C(C)C)ncn2)OC
Canonical_SMILES	COc1ccc(cc1)CNc1ncnc2c1[nH]nc2C(C)C
InChI	1/C16H19N5O/c1-10(2)13-14-15(21-20-13)16(19-9-18-14)17-8-11-4-6-12(22-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)/f/h17,21H
InChI_3D	1S/C16H19N5O/c1-10(2)13-14-15(21-20-13)16(19-9-18-14)17-8-11-4-6-12(22-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,17,18,19)
AuxInfo	1/1/N:12,13,14,1,2,3,4,15,5,16,6,9,10,7,8,11,21,17,18,19,20,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;s7;s8;;;;s6;s10s12s13;d5s7;s5d11;d10;s8s19;s11s15;s9s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s21;/rC:-1.7291,3,0;-2.5966,1.4975,0;-2.5997,3.5026,0;-3.4672,2.0001,0;-.868,-1.5137,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-3.4731,3.0052,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-4.3391,4.5052,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-4.3391,3.5052,0;-1.2958,3.2494,0;-2.5959,.9975,0;-2.5982,4.0026,0;-3.8994,1.7488,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-3.8391,4.5052,0;-4.8391,4.5052,0;-4.3391,5.0052,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	CHEMBL100803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100803.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100803.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100803.sdf