CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14810 (12039)

Formula C₂₄H₂₆N₆O₅

MW 478.51

InChIKey FJEJHJINOKKDCW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.15

logP 2.8901

PSA 128.66

MR 129.822

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.1975

PM7_Total_Energy_ev -5889.96511

PM7_Electronic_Energy_ev -50371.39903

PM7_Dipole_Debye 4.72268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 507.02

PM7_COSMO_Volue_cubic_ang 559.55

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.2571910727316955

OPENEYE_Name 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(1~{S})-2-methoxy-1-methyl-ethoxy]-~{N}-(5-methylpyrazin-2-yl)benzamide

SMILES c1c(cc(cc1Oc2cnc(cn2)C(=O)N3CCC3)OC(C)COC)C(=O)Nc4cnc(cn4)C

Canonical_SMILES COC[C@@H](Oc1cc(Oc2ncc(nc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1ncc(nc1)C)C

InChI 1/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/f/h29H

InChI_3D 1S/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/t16-/m0/s1

AuxInfo 1/1/N:20,21,22,17,18,19,2,1,3,5,4,6,7,23,12,24,8,10,9,11,13,14,15,16,26,25,27,28,30,29,31,32,35,34,33/E:(5,6)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;s1d3;d2s3;d4;d5;s6;s7;s8;s11;;s17;s17;s12;;;;s21s23;d7s11;d6s12;s5d13;s4d14;s16s18s19;s13s15;d15;d16;s9s14;s10s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s30;/rC:3.4719,3.0014,0;2.6108,4.5077,0;1.7368,3.009,0;0,1.0051,0;6.1032,7.4861,0;6.0888,5.4812,0;1.7348,0,0;3.4792,4.0014,0;2.6052,2.5026,0;1.7353,4.0141,0;;6.9692,6.976,0;5.2228,5.9913,0;1.7348,1.0051,0;4.3481,4.4963,0;-.8653,-.5012,0;-.862,-2.9153,0;-1.57,-2.2092,0;-.1559,-2.2073,0;7.8402,7.4673,0;-.493,4.8898,0;-2.6013,2.5329,0;-.865,3.5254,0;.0032,4.0216,0;.8674,-.4976,0;6.9578,5.9761,0;5.2257,6.9963,0;.8674,1.5126,0;-.864,-1.5012,0;4.3539,5.4963,0;5.2112,3.9913,0;-1.732,-.0024,0;2.6023,1.5026,0;.8714,4.5179,0;-1.7332,3.0292,0;3.9039,2.7495,0;2.6145,5.0077,0;1.3035,2.7596,0;-.4337,1.2538,0;6.109,7.9861,0;6.0852,4.9812,0;2.1675,-.2506,0;-.508,-3.2683,0;-1.2151,-3.2693,0;-1.9231,-2.5633,0;-1.9241,-1.8562,0;.1971,-1.8532,0;.1981,-2.5603,0;8.0859,7.0318,0;7.5946,7.9028,0;8.2758,7.7129,0;-.0589,5.1379,0;-.9271,4.6417,0;-.7411,5.3239,0;-2.3532,2.0988,0;-2.8495,2.967,0;-3.0354,2.2848,0;-1.1131,3.9595,0;-.6169,3.0913,0;.2513,3.5875,0;3.9223,5.7488,0;

Duplicates DB14810

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14810.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14810.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14810.sdf

Formula	C₂₄H₂₆N₆O₅
MW	478.51
InChIKey	FJEJHJINOKKDCW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.15
logP	2.8901
PSA	128.66
MR	129.822
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.1975
PM7_Total_Energy_ev	-5889.96511
PM7_Electronic_Energy_ev	-50371.39903
PM7_Dipole_Debye	4.72268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	507.02
PM7_COSMO_Volue_cubic_ang	559.55
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.2571910727316955
OPENEYE_Name	3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(1~{S})-2-methoxy-1-methyl-ethoxy]-~{N}-(5-methylpyrazin-2-yl)benzamide
SMILES	c1c(cc(cc1Oc2cnc(cn2)C(=O)N3CCC3)OC(C)COC)C(=O)Nc4cnc(cn4)C
Canonical_SMILES	COC[C@@H](Oc1cc(Oc2ncc(nc2)C(=O)N2CCC2)cc(c1)C(=O)Nc1ncc(nc1)C)C
InChI	1/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/f/h29H
InChI_3D	1S/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/t16-/m0/s1
AuxInfo	1/1/N:20,21,22,17,18,19,2,1,3,5,4,6,7,23,12,24,8,10,9,11,13,14,15,16,26,25,27,28,30,29,31,32,35,34,33/E:(5,6)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;s1d3;d2s3;d4;d5;s6;s7;s8;s11;;s17;s17;s12;;;;s21s23;d7s11;d6s12;s5d13;s4d14;s16s18s19;s13s15;d15;d16;s9s14;s10s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s30;/rC:3.4719,3.0014,0;2.6108,4.5077,0;1.7368,3.009,0;0,1.0051,0;6.1032,7.4861,0;6.0888,5.4812,0;1.7348,0,0;3.4792,4.0014,0;2.6052,2.5026,0;1.7353,4.0141,0;;6.9692,6.976,0;5.2228,5.9913,0;1.7348,1.0051,0;4.3481,4.4963,0;-.8653,-.5012,0;-.862,-2.9153,0;-1.57,-2.2092,0;-.1559,-2.2073,0;7.8402,7.4673,0;-.493,4.8898,0;-2.6013,2.5329,0;-.865,3.5254,0;.0032,4.0216,0;.8674,-.4976,0;6.9578,5.9761,0;5.2257,6.9963,0;.8674,1.5126,0;-.864,-1.5012,0;4.3539,5.4963,0;5.2112,3.9913,0;-1.732,-.0024,0;2.6023,1.5026,0;.8714,4.5179,0;-1.7332,3.0292,0;3.9039,2.7495,0;2.6145,5.0077,0;1.3035,2.7596,0;-.4337,1.2538,0;6.109,7.9861,0;6.0852,4.9812,0;2.1675,-.2506,0;-.508,-3.2683,0;-1.2151,-3.2693,0;-1.9231,-2.5633,0;-1.9241,-1.8562,0;.1971,-1.8532,0;.1981,-2.5603,0;8.0859,7.0318,0;7.5946,7.9028,0;8.2758,7.7129,0;-.0589,5.1379,0;-.9271,4.6417,0;-.7411,5.3239,0;-2.3532,2.0988,0;-2.8495,2.967,0;-3.0354,2.2848,0;-1.1131,3.9595,0;-.6169,3.0913,0;.2513,3.5875,0;3.9223,5.7488,0;
Duplicates	DB14810
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14810.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14810.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14810.sdf