CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12910 (10676)

Formula C₂₂H₂₄N₆O₂

MW 404.47

InChIKey JFHJGXQFESYQGY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.5753

PSA 75.52

MR 125.156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.09089

PM7_Total_Energy_ev -4731.85651

PM7_Electronic_Energy_ev -40572.97263

PM7_Dipole_Debye 5.44648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.764

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 414.29

PM7_COSMO_Volue_cubic_ang 472.27

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 7.764

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.098

PM7_Electronigativity_ev 4.098

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 2.2904533551554827

OPENEYE_Name 1-[1-[1-(4-methoxy-2-methyl-phenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one

SMILES c1cc(cc(c1N2c3c(c(cc(n3)C)n4ccc(n4)N5C(=O)NCC5)CC2)C)OC

Canonical_SMILES COc1ccc(c(c1)C)N1CCc2c1nc(C)cc2n1ccc(n1)N1CCNC1=O

InChI 1/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)/f/h23H

InChI_3D 1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)

AuxInfo 1/1/N:20,21,22,2,1,16,3,18,17,6,19,4,5,8,12,11,7,10,9,13,14,15,26,23,24,27,28,25,29,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;d5s7;s1d8;s2d4;s5;s3;d7;;s7;s16;;s18;s8;s12;;d12s14;d13;s6s9s24;s15s18;s10s14s17;s13s15s19;d15;s11s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:3.9815,-2.4746,0;4.2921,-3.4306,0;.3665,3.0503,0;2.642,-3.9667,0;;.0583,2.0974,0;1.736,0,0;2.3314,-3.0107,0;.868,.5079,0;3.0028,-2.2695,0;3.6239,-4.1815,0;0,-1.0058,0;1.3664,3.0491,0;1.736,-1.0071,0;1.6424,4.8145,0;2.6938,.311,0;3.2858,-.5036,0;3.2642,4.8133,0;2.9529,3.8629,0;1.3536,-2.8013,0;-.8653,-1.507,0;3.2637,-5.8757,0;.868,-1.5037,0;1.6801,2.0992,0;.868,1.5079,0;2.4539,5.4016,0;2.6938,-1.3184,0;1.9527,3.8592,0;.6917,5.1245,0;3.9329,-5.1326,0;4.3156,-2.1026,0;4.7815,-3.5332,0;.0725,3.4548,0;2.3063,-4.3372,0;-.4337,.2487,0;-.4172,1.9428,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.5145,5.2461,0;3.7207,4.6092,0;3.442,3.7588,0;2.9015,3.3656,0;1.2489,-3.2902,0;1.4583,-2.3124,0;.8647,-2.6966,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.8922,-5.5411,0;3.6353,-6.2103,0;2.9291,-6.2472,0;2.4543,5.9016,0;

Duplicates DB12910

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12910.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12910.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12910.sdf

Formula	C₂₂H₂₄N₆O₂
MW	404.47
InChIKey	JFHJGXQFESYQGY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.5753
PSA	75.52
MR	125.156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.09089
PM7_Total_Energy_ev	-4731.85651
PM7_Electronic_Energy_ev	-40572.97263
PM7_Dipole_Debye	5.44648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.764
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	414.29
PM7_COSMO_Volue_cubic_ang	472.27
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	7.764
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.098
PM7_Electronigativity_ev	4.098
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	2.2904533551554827
OPENEYE_Name	1-[1-[1-(4-methoxy-2-methyl-phenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one
SMILES	c1cc(cc(c1N2c3c(c(cc(n3)C)n4ccc(n4)N5C(=O)NCC5)CC2)C)OC
Canonical_SMILES	COc1ccc(c(c1)C)N1CCc2c1nc(C)cc2n1ccc(n1)N1CCNC1=O
InChI	1/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)/f/h23H
InChI_3D	1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
AuxInfo	1/1/N:20,21,22,2,1,16,3,18,17,6,19,4,5,8,12,11,7,10,9,13,14,15,26,23,24,27,28,25,29,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;d5s7;s1d8;s2d4;s5;s3;d7;;s7;s16;;s18;s8;s12;;d12s14;d13;s6s9s24;s15s18;s10s14s17;s13s15s19;d15;s11s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:3.9815,-2.4746,0;4.2921,-3.4306,0;.3665,3.0503,0;2.642,-3.9667,0;;.0583,2.0974,0;1.736,0,0;2.3314,-3.0107,0;.868,.5079,0;3.0028,-2.2695,0;3.6239,-4.1815,0;0,-1.0058,0;1.3664,3.0491,0;1.736,-1.0071,0;1.6424,4.8145,0;2.6938,.311,0;3.2858,-.5036,0;3.2642,4.8133,0;2.9529,3.8629,0;1.3536,-2.8013,0;-.8653,-1.507,0;3.2637,-5.8757,0;.868,-1.5037,0;1.6801,2.0992,0;.868,1.5079,0;2.4539,5.4016,0;2.6938,-1.3184,0;1.9527,3.8592,0;.6917,5.1245,0;3.9329,-5.1326,0;4.3156,-2.1026,0;4.7815,-3.5332,0;.0725,3.4548,0;2.3063,-4.3372,0;-.4337,.2487,0;-.4172,1.9428,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.5145,5.2461,0;3.7207,4.6092,0;3.442,3.7588,0;2.9015,3.3656,0;1.2489,-3.2902,0;1.4583,-2.3124,0;.8647,-2.6966,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.8922,-5.5411,0;3.6353,-6.2103,0;2.9291,-6.2472,0;2.4543,5.9016,0;
Duplicates	DB12910
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12910.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12910.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12910.sdf