CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08052 (7582)

Formula C₁₇H₁₇N₇

MW 319.37

InChIKey NVRXTLZYXZNATH-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.6481

PSA 98.3

MR 93.1911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.16374

PM7_Total_Energy_ev -3619.29066

PM7_Electronic_Energy_ev -28446.64218

PM7_Dipole_Debye 3.46752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 327.79

PM7_COSMO_Volue_cubic_ang 368.16

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.8235249938134124

OPENEYE_Name 1-cyclopentyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

SMILES c1c[nH]c2c1cc(cn2)c3c4c(ncnc4N)n(n3)C5CCCC5

Canonical_SMILES Nc1ncnc2c1c(nn2C1CCCC1)c1cnc2c(c1)cc[nH]2

InChI 1/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2

InChI_3D 1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

AuxInfo 1/1/N:13,14,15,16,1,4,2,3,5,6,8,17,7,9,12,10,11,24,22,18,20,19,21,23/E:(1,2)(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;;s2d3;s7s8;s6;d7;s7;;s13;s13;s14;s15s16;s3d10;d5s11;s5d12;d9;s4s10;s11s17s21;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s24;s24;/rC:2.6938,1.3168,0;.868,1.5137,0;;3.2858,.5022,0;-2.2546,4.7829,0;1.736,1.0058,0;-1.6261,2.8776,0;0,1.0058,0;-1.5181,1.8764,0;1.736,-.0013,0;-2.6118,3.0841,0;-.951,3.623,0;-5.8071,3.3286,0;-6.3948,2.5175,0;-4.8536,3.0225,0;-5.8019,1.7068,0;-4.8527,2.0225,0;.868,-.4979,0;-2.9199,4.0355,0;-1.2702,4.5767,0;-2.4368,1.464,0;2.6938,-.3126,0;-3.1129,2.2105,0;.0277,3.418,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-2.4112,5.2578,0;-6.2406,3.5777,0;-5.605,3.7859,0;-6.7656,2.182,0;-6.767,2.8514,0;-4.751,3.5119,0;-4.3563,2.9711,0;-5.5959,1.2512,0;-6.2338,1.4549,0;-4.7464,1.5339,0;2.8483,-.7881,0;.3612,3.7906,0;.1836,2.9429,0;

Duplicates DB08052

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08052.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08052.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08052.sdf

Formula	C₁₇H₁₇N₇
MW	319.37
InChIKey	NVRXTLZYXZNATH-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.6481
PSA	98.3
MR	93.1911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.16374
PM7_Total_Energy_ev	-3619.29066
PM7_Electronic_Energy_ev	-28446.64218
PM7_Dipole_Debye	3.46752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	327.79
PM7_COSMO_Volue_cubic_ang	368.16
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.8235249938134124
OPENEYE_Name	1-cyclopentyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	c1c[nH]c2c1cc(cn2)c3c4c(ncnc4N)n(n3)C5CCCC5
Canonical_SMILES	Nc1ncnc2c1c(nn2C1CCCC1)c1cnc2c(c1)cc[nH]2
InChI	1/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2
InChI_3D	1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
AuxInfo	1/1/N:13,14,15,16,1,4,2,3,5,6,8,17,7,9,12,10,11,24,22,18,20,19,21,23/E:(1,2)(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;;s2d3;s7s8;s6;d7;s7;;s13;s13;s14;s15s16;s3d10;d5s11;s5d12;d9;s4s10;s11s17s21;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s24;s24;/rC:2.6938,1.3168,0;.868,1.5137,0;;3.2858,.5022,0;-2.2546,4.7829,0;1.736,1.0058,0;-1.6261,2.8776,0;0,1.0058,0;-1.5181,1.8764,0;1.736,-.0013,0;-2.6118,3.0841,0;-.951,3.623,0;-5.8071,3.3286,0;-6.3948,2.5175,0;-4.8536,3.0225,0;-5.8019,1.7068,0;-4.8527,2.0225,0;.868,-.4979,0;-2.9199,4.0355,0;-1.2702,4.5767,0;-2.4368,1.464,0;2.6938,-.3126,0;-3.1129,2.2105,0;.0277,3.418,0;2.8483,1.7923,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-2.4112,5.2578,0;-6.2406,3.5777,0;-5.605,3.7859,0;-6.7656,2.182,0;-6.767,2.8514,0;-4.751,3.5119,0;-4.3563,2.9711,0;-5.5959,1.2512,0;-6.2338,1.4549,0;-4.7464,1.5339,0;2.8483,-.7881,0;.3612,3.7906,0;.1836,2.9429,0;
Duplicates	DB08052
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08052.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08052.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08052.sdf