CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101951 (2100)

Formula C₁₃H₂₁N₅

MW 247.34

InChIKey OUGKDJPQQRMFJL-VRWLZDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.1514

PSA 66.49

MR 74.7974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.17355

PM7_Total_Energy_ev -2810.58377

PM7_Electronic_Energy_ev -19533.56633

PM7_Dipole_Debye 5.25593

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 303.29

PM7_COSMO_Volue_cubic_ang 321.27

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.575490496173784

OPENEYE_Name 3-isopropyl-~{N}-pentyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1nc2c(c(n1)NCCCCC)[nH]nc2C(C)C

Canonical_SMILES CCCCCNc1ncnc2c1[nH]nc2C(C)C

InChI 1/C13H21N5/c1-4-5-6-7-14-13-12-11(15-8-16-13)10(9(2)3)17-18-12/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)/f/h14,18H

InChI_3D 1S/C13H21N5/c1-4-5-6-7-14-13-12-11(15-8-16-13)10(9(2)3)17-18-12/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)

AuxInfo 1/1/N:6,7,8,9,10,11,12,1,13,4,2,3,5,18,14,15,16,17/E:(2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s6;s9;s10;s11;s4s7s8;d1s2;s1d5;d4;s3s16;s5s12;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;s18;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;-4.3301,3.5,0;3.0858,-2.4684,0;1.1837,-3.0863,0;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.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;-1.3007,-1.7643,0;-4.5801,3.067,0;-4.0801,3.933,0;-4.7631,3.75,0;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;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;

Duplicates CHEMBL101951

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101951.sdf

Formula	C₁₃H₂₁N₅
MW	247.34
InChIKey	OUGKDJPQQRMFJL-VRWLZDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.1514
PSA	66.49
MR	74.7974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.17355
PM7_Total_Energy_ev	-2810.58377
PM7_Electronic_Energy_ev	-19533.56633
PM7_Dipole_Debye	5.25593
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	303.29
PM7_COSMO_Volue_cubic_ang	321.27
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.575490496173784
OPENEYE_Name	3-isopropyl-~{N}-pentyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1nc2c(c(n1)NCCCCC)[nH]nc2C(C)C
Canonical_SMILES	CCCCCNc1ncnc2c1[nH]nc2C(C)C
InChI	1/C13H21N5/c1-4-5-6-7-14-13-12-11(15-8-16-13)10(9(2)3)17-18-12/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)/f/h14,18H
InChI_3D	1S/C13H21N5/c1-4-5-6-7-14-13-12-11(15-8-16-13)10(9(2)3)17-18-12/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
AuxInfo	1/1/N:6,7,8,9,10,11,12,1,13,4,2,3,5,18,14,15,16,17/E:(2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s6;s9;s10;s11;s4s7s8;d1s2;s1d5;d4;s3s16;s5s12;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;s18;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;-4.3301,3.5,0;3.0858,-2.4684,0;1.1837,-3.0863,0;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.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;-1.3007,-1.7643,0;-4.5801,3.067,0;-4.0801,3.933,0;-4.7631,3.75,0;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;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	CHEMBL101951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101951.sdf