CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08877 (8504)

Formula C₁₇H₁₈N₆

MW 306.37

InChIKey HFNKQEVNSGCOJV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.46638

PSA 83.18

MR 87.6557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.25491

PM7_Total_Energy_ev -3446.11952

PM7_Electronic_Energy_ev -26305.90877

PM7_Dipole_Debye 5.59013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 330.73

PM7_COSMO_Volue_cubic_ang 372.6

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.8913921544515495

OPENEYE_Name (3~{R})-3-cyclopentyl-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

SMILES C(#N)CC(C1CCCC1)n2cc(cn2)c3c4cc[nH]c4ncn3

Canonical_SMILES N#CC[C@@H](n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1

InChI 1/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1

AuxInfo 1/1/N:11,12,13,14,16,2,1,4,3,5,6,15,8,7,17,9,10,18,22,20,21,19,23/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;d2;;;s2;s3d5;d7s8;s7;;s11;s11;s12;s13s14;s1;s15s16;t1;d3;d6s9;s6d10;s4s10;s5s17s19;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s22;/rC:-1.2967,4.7242,0;;-1.0176,1.7857,0;.592,-.8146,0;-2.6353,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;-1.8258,.1969,0;-.9578,-1.3181,0;-5.8081,3.1778,0;-5.9143,2.1819,0;-4.8287,3.3867,0;-4.9966,1.7736,0;-4.3303,2.5197,0;-2.1057,4.1363,0;-2.9147,3.5485,0;-.4878,5.3121,0;-1.3222,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.3268,2.7395,0;.1545,.4755,0;-.5423,1.6304,0;1.092,-.8146,0;-3.1108,1.6322,0;-3.1265,-1.5674,0;-6.3081,3.1782,0;-5.8603,3.6751,0;-6.069,1.7064,0;-6.4033,2.2863,0;-4.9831,3.8623,0;-4.3717,3.5896,0;-4.5912,1.4809,0;-5.2459,1.3402,0;-3.995,2.1489,0;-2.3996,4.5408,0;-1.8118,3.7319,0;-3.2086,3.953,0;.1545,-2.1049,0;

Duplicates DB08877

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08877.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08877.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08877.sdf

Formula	C₁₇H₁₈N₆
MW	306.37
InChIKey	HFNKQEVNSGCOJV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.46638
PSA	83.18
MR	87.6557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.25491
PM7_Total_Energy_ev	-3446.11952
PM7_Electronic_Energy_ev	-26305.90877
PM7_Dipole_Debye	5.59013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	330.73
PM7_COSMO_Volue_cubic_ang	372.6
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.8913921544515495
OPENEYE_Name	(3~{R})-3-cyclopentyl-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILES	C(#N)CC(C1CCCC1)n2cc(cn2)c3c4cc[nH]c4ncn3
Canonical_SMILES	N#CC[C@@H](n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1
InChI	1/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
AuxInfo	1/1/N:11,12,13,14,16,2,1,4,3,5,6,15,8,7,17,9,10,18,22,20,21,19,23/E:(1,2)(3,4)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;d2;;;s2;s3d5;d7s8;s7;;s11;s11;s12;s13s14;s1;s15s16;t1;d3;d6s9;s6d10;s4s10;s5s17s19;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s22;/rC:-1.2967,4.7242,0;;-1.0176,1.7857,0;.592,-.8146,0;-2.6353,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;-1.8258,.1969,0;-.9578,-1.3181,0;-5.8081,3.1778,0;-5.9143,2.1819,0;-4.8287,3.3867,0;-4.9966,1.7736,0;-4.3303,2.5197,0;-2.1057,4.1363,0;-2.9147,3.5485,0;-.4878,5.3121,0;-1.3222,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.3268,2.7395,0;.1545,.4755,0;-.5423,1.6304,0;1.092,-.8146,0;-3.1108,1.6322,0;-3.1265,-1.5674,0;-6.3081,3.1782,0;-5.8603,3.6751,0;-6.069,1.7064,0;-6.4033,2.2863,0;-4.9831,3.8623,0;-4.3717,3.5896,0;-4.5912,1.4809,0;-5.2459,1.3402,0;-3.995,2.1489,0;-2.3996,4.5408,0;-1.8118,3.7319,0;-3.2086,3.953,0;.1545,-2.1049,0;
Duplicates	DB08877
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08877.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08877.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08877.sdf