CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188239 (2530201)

Formula C₂₀H₂₅N₅O₃

MW 383.45

InChIKey ISSQLXAYCGYKHE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

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 2.35

logP 2.8435

PSA 94.06

MR 104.724

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.99105

PM7_Total_Energy_ev -4609.43946

PM7_Electronic_Energy_ev -36794.8385

PM7_Dipole_Debye 4.81929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 416.4

PM7_COSMO_Volue_cubic_ang 457.32

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.3163328205128204

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

SMILES c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4cncn4

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)n1cncn1

InChI 1/C20H25N5O3/c1-27-8-9-28-17-4-2-15(3-5-17)24-20(26)18-11-16(25-13-21-12-23-25)10-14-6-7-22-19(14)18/h6-7,10-13,15,17,22H,2-5,8-9H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C20H25N5O3/c1-27-8-9-28-17-4-2-15(3-5-17)24-20(26)18-11-16(25-13-21-12-23-25)10-14-6-7-22-19(14)18/h6-7,10-13,15,17,22H,2-5,8-9H2,1H3,(H,24,26)/t15-,17-

AuxInfo 1/1/N:18,12,13,14,15,1,4,20,19,2,3,5,6,7,16,10,17,8,9,11,21,23,22,25,24,26,28,27/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1d2;s3;s7d8;s2d3;s8;;;s12;s13;s12s13;s14s15;;;s19;s5d6;d5;s4s9;s6s10s22;s11s16;d11;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s25;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;-1.951,-1.7061,0;-1.7806,-.0974,0;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;-2.4517,-.8387,0;-.9708,-1.5003,0;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;2.8483,-.788,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;-2.1549,-2.1626,0;-1.8847,.3916,0;.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;-.7719,12.0536,0;-1.7719,12.0566,0;-1.2704,12.5551,0;-1.7807,9.0566,0;-.7807,9.0536,0;-.7778,10.0536,0;-1.7778,10.0566,0;2.8483,1.7924,0;-.431,2.7638,0;

Duplicates CHEMBL5188239

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188239.sdf

Formula	C₂₀H₂₅N₅O₃
MW	383.45
InChIKey	ISSQLXAYCGYKHE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
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	2.35
logP	2.8435
PSA	94.06
MR	104.724
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.99105
PM7_Total_Energy_ev	-4609.43946
PM7_Electronic_Energy_ev	-36794.8385
PM7_Dipole_Debye	4.81929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	416.4
PM7_COSMO_Volue_cubic_ang	457.32
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.3163328205128204
OPENEYE_Name	~{N}-[4-(2-methoxyethoxy)cyclohexyl]-5-(1,2,4-triazol-1-yl)-1~{H}-indole-7-carboxamide
SMILES	c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4cncn4
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)n1cncn1
InChI	1/C20H25N5O3/c1-27-8-9-28-17-4-2-15(3-5-17)24-20(26)18-11-16(25-13-21-12-23-25)10-14-6-7-22-19(14)18/h6-7,10-13,15,17,22H,2-5,8-9H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C20H25N5O3/c1-27-8-9-28-17-4-2-15(3-5-17)24-20(26)18-11-16(25-13-21-12-23-25)10-14-6-7-22-19(14)18/h6-7,10-13,15,17,22H,2-5,8-9H2,1H3,(H,24,26)/t15-,17-
AuxInfo	1/1/N:18,12,13,14,15,1,4,20,19,2,3,5,6,7,16,10,17,8,9,11,21,23,22,25,24,26,28,27/E:(2,3)(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1d2;s3;s7d8;s2d3;s8;;;s12;s13;s12s13;s14s15;;;s19;s5d6;d5;s4s9;s6s10s22;s11s16;d11;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s25;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;-1.951,-1.7061,0;-1.7806,-.0974,0;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;-2.4517,-.8387,0;-.9708,-1.5003,0;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;2.8483,-.788,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;-2.1549,-2.1626,0;-1.8847,.3916,0;.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;-.7719,12.0536,0;-1.7719,12.0566,0;-1.2704,12.5551,0;-1.7807,9.0566,0;-.7807,9.0536,0;-.7778,10.0536,0;-1.7778,10.0566,0;2.8483,1.7924,0;-.431,2.7638,0;
Duplicates	CHEMBL5188239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188239.sdf