CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06916 (6244)

Formula C₂₂H₂₄N₆O₃

MW 420.47

InChIKey LBCGUKCXRVUULK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.483

PSA 94.4

MR 116.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.09374

PM7_Total_Energy_ev -5027.78177

PM7_Electronic_Energy_ev -43576.00387

PM7_Dipole_Debye 6.87805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 422.42

PM7_COSMO_Volue_cubic_ang 492.63

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 3.1044259659463

OPENEYE_Name (2~{R})-~{N}-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)pyrrolidine-2-carboxamide

SMILES c1cc2c(cc1CCNC(=O)C3CCCN3c4cc(nc(n4)n5ccnc5)C)OCO2

Canonical_SMILES O=C([C@H]1CCCN1c1cc(C)nc(n1)n1cncc1)NCCc1ccc2c(c1)OCO2

InChI 1/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/f/h24H

InChI_3D 1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1

AuxInfo 1/1/N:20,15,16,1,2,21,22,5,17,6,4,3,7,18,11,8,19,9,10,12,14,13,23,28,24,25,26,27,29,30,31/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s1d3;s2;s3d9;d4;s4;;;;s15;s15;;s14s16;s11;s8;s21;s5d7;s11d13;d12s13;s6s7s13;s12s17s19;s14s22;d14;s9s18;s10s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;/rC:5.6803,-4.5835,0;6.1847,-5.4535,0;4.1731,-5.4455,0;;4.19,1.8333,0;3.5156,1.0948,0;2.712,2.501,0;4.6745,-4.5795,0;5.6733,-6.3195,0;4.6663,-6.3154,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.1812,-1.9749,0;.3642,-3.7894,0;1.3657,-3.791,0;.0592,-2.8372,0;5.1636,-7.8672,0;1.679,-2.8396,0;-.8675,1.5026,0;4.1767,-3.7121,0;3.679,-2.8448,0;3.6932,2.7027,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-2.2476,0;3.1812,-1.9775,0;1.6835,-1.1076,0;5.9805,-7.2785,0;4.3511,-7.272,0;5.9308,-4.1507,0;6.6847,-5.4555,0;3.6731,-5.4432,0;-.4327,-.2506,0;4.687,1.7781,0;3.6176,.6054,0;2.3424,2.8377,0;.4153,-4.2868,0;-.1252,-3.8918,0;1.8545,-3.8965,0;1.3123,-4.2881,0;-.398,-3.0396,0;-.1908,-2.4041,0;5.4967,-8.2401,0;4.8275,-8.2375,0;2.1351,-3.0445,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.7431,-3.961,0;4.6104,-3.4633,0;3.2453,-3.0937,0;4.1126,-2.596,0;3.4324,-1.5451,0;

Duplicates DB06916

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06916.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06916.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06916.sdf

Formula	C₂₂H₂₄N₆O₃
MW	420.47
InChIKey	LBCGUKCXRVUULK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.483
PSA	94.4
MR	116.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.09374
PM7_Total_Energy_ev	-5027.78177
PM7_Electronic_Energy_ev	-43576.00387
PM7_Dipole_Debye	6.87805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	422.42
PM7_COSMO_Volue_cubic_ang	492.63
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	3.1044259659463
OPENEYE_Name	(2~{R})-~{N}-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILES	c1cc2c(cc1CCNC(=O)C3CCCN3c4cc(nc(n4)n5ccnc5)C)OCO2
Canonical_SMILES	O=C([C@H]1CCCN1c1cc(C)nc(n1)n1cncc1)NCCc1ccc2c(c1)OCO2
InChI	1/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/f/h24H
InChI_3D	1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
AuxInfo	1/1/N:20,15,16,1,2,21,22,5,17,6,4,3,7,18,11,8,19,9,10,12,14,13,23,28,24,25,26,27,29,30,31/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s1d3;s2;s3d9;d4;s4;;;;s15;s15;;s14s16;s11;s8;s21;s5d7;s11d13;d12s13;s6s7s13;s12s17s19;s14s22;d14;s9s18;s10s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;/rC:5.6803,-4.5835,0;6.1847,-5.4535,0;4.1731,-5.4455,0;;4.19,1.8333,0;3.5156,1.0948,0;2.712,2.501,0;4.6745,-4.5795,0;5.6733,-6.3195,0;4.6663,-6.3154,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.1812,-1.9749,0;.3642,-3.7894,0;1.3657,-3.791,0;.0592,-2.8372,0;5.1636,-7.8672,0;1.679,-2.8396,0;-.8675,1.5026,0;4.1767,-3.7121,0;3.679,-2.8448,0;3.6932,2.7027,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-2.2476,0;3.1812,-1.9775,0;1.6835,-1.1076,0;5.9805,-7.2785,0;4.3511,-7.272,0;5.9308,-4.1507,0;6.6847,-5.4555,0;3.6731,-5.4432,0;-.4327,-.2506,0;4.687,1.7781,0;3.6176,.6054,0;2.3424,2.8377,0;.4153,-4.2868,0;-.1252,-3.8918,0;1.8545,-3.8965,0;1.3123,-4.2881,0;-.398,-3.0396,0;-.1908,-2.4041,0;5.4967,-8.2401,0;4.8275,-8.2375,0;2.1351,-3.0445,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.7431,-3.961,0;4.6104,-3.4633,0;3.2453,-3.0937,0;4.1126,-2.596,0;3.4324,-1.5451,0;
Duplicates	DB06916
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06916.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06916.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06916.sdf