CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197813 (2540710)

Formula C₂₂H₂₇N₅O₄

MW 425.49

InChIKey ZJHQNDGDNTWUDP-LPDQZMHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.2477

PSA 124.26

MR 115.024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.95746

PM7_Total_Energy_ev -5178.44406

PM7_Electronic_Energy_ev -42944.35814

PM7_Dipole_Debye 9.85408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 452.83

PM7_COSMO_Volue_cubic_ang 502.98

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.523635829328484

OPENEYE_Name 5-imidazol-1-yl-~{N}7-[4-(2-methoxyethoxy)cyclohexyl]-1~{H}-indole-3,7-dicarboxamide

SMILES c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(=O)N

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(=O)N)n1cncc1

InChI 1/C22H27N5O4/c1-30-8-9-31-16-4-2-14(3-5-16)26-22(29)18-11-15(27-7-6-24-13-27)10-17-19(21(23)28)12-25-20(17)18/h6-7,10-14,16,25H,2-5,8-9H2,1H3,(H2,23,28)(H,26,29)/f/h26H,23H2

InChI_3D 1S/C22H27N5O4/c1-30-8-9-31-16-4-2-14(3-5-16)26-22(29)18-11-15(27-7-6-24-13-27)10-17-19(21(23)28)12-25-20(17)18/h6-7,10-14,16,25H,2-5,8-9H2,1H3,(H2,23,28)(H,26,29)/t14-,16-

AuxInfo 1/1/N:20,14,15,16,17,3,4,22,21,1,2,5,6,18,11,19,7,8,9,10,13,12,26,23,24,27,25,29,28,31,30/E:(2,3)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;s9;;;s14;s15;s14s15;s16s17;;;s21;s3d6;s5s10;s4s6s11;s13;s12s18;d12;d13;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;s26;s27;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;3.0028,-1.2636,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;3.9809,-1.4715,0;.002,3.0138,0;1.734,3.0138,0;2.3336,-2.0067,0;-1.2837,8.0551,0;-1.2749,11.0551,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;4.3155,-1.1,0;4.1354,-1.9471,0;-.431,2.7638,0;

Duplicates CHEMBL5197813

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197813.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197813.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197813.sdf

Formula	C₂₂H₂₇N₅O₄
MW	425.49
InChIKey	ZJHQNDGDNTWUDP-LPDQZMHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.2477
PSA	124.26
MR	115.024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.95746
PM7_Total_Energy_ev	-5178.44406
PM7_Electronic_Energy_ev	-42944.35814
PM7_Dipole_Debye	9.85408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	452.83
PM7_COSMO_Volue_cubic_ang	502.98
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.523635829328484
OPENEYE_Name	5-imidazol-1-yl-~{N}7-[4-(2-methoxyethoxy)cyclohexyl]-1~{H}-indole-3,7-dicarboxamide
SMILES	c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(=O)N
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(=O)N)n1cncc1
InChI	1/C22H27N5O4/c1-30-8-9-31-16-4-2-14(3-5-16)26-22(29)18-11-15(27-7-6-24-13-27)10-17-19(21(23)28)12-25-20(17)18/h6-7,10-14,16,25H,2-5,8-9H2,1H3,(H2,23,28)(H,26,29)/f/h26H,23H2
InChI_3D	1S/C22H27N5O4/c1-30-8-9-31-16-4-2-14(3-5-16)26-22(29)18-11-15(27-7-6-24-13-27)10-17-19(21(23)28)12-25-20(17)18/h6-7,10-14,16,25H,2-5,8-9H2,1H3,(H2,23,28)(H,26,29)/t14-,16-
AuxInfo	1/1/N:20,14,15,16,17,3,4,22,21,1,2,5,6,18,11,19,7,8,9,10,13,12,26,23,24,27,25,29,28,31,30/E:(2,3)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;s9;;;s14;s15;s14s15;s16s17;;;s21;s3d6;s5s10;s4s6s11;s13;s12s18;d12;d13;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;s26;s27;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;3.0028,-1.2636,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;3.9809,-1.4715,0;.002,3.0138,0;1.734,3.0138,0;2.3336,-2.0067,0;-1.2837,8.0551,0;-1.2749,11.0551,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;4.3155,-1.1,0;4.1354,-1.9471,0;-.431,2.7638,0;
Duplicates	CHEMBL5197813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197813.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197813.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197813.sdf