CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191259 (2533553)

Formula C₂₂H₂₅N₅O₃

MW 407.47

InChIKey MFWAFLHGWFHHIQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.32018

PSA 104.96

MR 111.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.95673

PM7_Total_Energy_ev -4855.09618

PM7_Electronic_Energy_ev -39593.84646

PM7_Dipole_Debye 9.58118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 443.11

PM7_COSMO_Volue_cubic_ang 491.96

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.847321892875715

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

SMILES C(#N)c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4ccnc4

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

InChI 1/C22H25N5O3/c1-29-8-9-30-18-4-2-16(3-5-18)26-22(28)20-11-17(27-7-6-24-14-27)10-19-15(12-23)13-25-21(19)20/h6-7,10-11,13-14,16,18,25H,2-5,8-9H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C22H25N5O3/c1-29-8-9-30-18-4-2-16(3-5-18)26-22(28)20-11-17(27-7-6-24-14-27)10-19-15(12-23)13-25-21(19)20/h6-7,10-11,13-14,16,18,25H,2-5,8-9H2,1H3,(H,26,28)/t16-,18-

AuxInfo 1/1/N:20,14,15,16,17,4,5,22,21,2,3,1,6,7,8,18,12,19,9,10,11,13,23,24,25,27,26,28,30,29/E:(2,3)(4,5)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;;;s1d6;d2s8;s3;s9d10;s2d3;s10;;;s14;s15;s14s15;s16s17;;;s21;t1;s4d7;s6s11;s5s7s12;s13s18;d13;s19s21;s20s22;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;/rC:3.0028,-1.2636,0;.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;;.868,2.5138,0;.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;3.3117,-2.2146,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;-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;-.431,2.7638,0;

Duplicates CHEMBL5191259

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191259.sdf

Formula	C₂₂H₂₅N₅O₃
MW	407.47
InChIKey	MFWAFLHGWFHHIQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.32018
PSA	104.96
MR	111.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.95673
PM7_Total_Energy_ev	-4855.09618
PM7_Electronic_Energy_ev	-39593.84646
PM7_Dipole_Debye	9.58118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	443.11
PM7_COSMO_Volue_cubic_ang	491.96
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.847321892875715
OPENEYE_Name	3-cyano-5-imidazol-1-yl-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-1~{H}-indole-7-carboxamide
SMILES	C(#N)c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4ccnc4
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C#N)n1cncc1
InChI	1/C22H25N5O3/c1-29-8-9-30-18-4-2-16(3-5-18)26-22(28)20-11-17(27-7-6-24-14-27)10-19-15(12-23)13-25-21(19)20/h6-7,10-11,13-14,16,18,25H,2-5,8-9H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C22H25N5O3/c1-29-8-9-30-18-4-2-16(3-5-18)26-22(28)20-11-17(27-7-6-24-14-27)10-19-15(12-23)13-25-21(19)20/h6-7,10-11,13-14,16,18,25H,2-5,8-9H2,1H3,(H,26,28)/t16-,18-
AuxInfo	1/1/N:20,14,15,16,17,4,5,22,21,2,3,1,6,7,8,18,12,19,9,10,11,13,23,24,25,27,26,28,30,29/E:(2,3)(4,5)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;;;s1d6;d2s8;s3;s9d10;s2d3;s10;;;s14;s15;s14s15;s16s17;;;s21;t1;s4d7;s6s11;s5s7s12;s13s18;d13;s19s21;s20s22;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;/rC:3.0028,-1.2636,0;.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;;.868,2.5138,0;.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;3.3117,-2.2146,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;-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;-.431,2.7638,0;
Duplicates	CHEMBL5191259
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191259.sdf