CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190437_t0 (2532661)

Formula C₁₉H₂₄N₆O₃

MW 384.44

InChIKey KXTDNAHBMNKSCH-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.4429

PSA 117.81

MR 102.979

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.35471

PM7_Total_Energy_ev -4658.91112

PM7_Electronic_Energy_ev -36735.40248

PM7_Dipole_Debye 6.42449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 411.87

PM7_COSMO_Volue_cubic_ang 452.76

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 3.4570413600608982

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

SMILES c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)c4nnn[nH]4

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)c1nnn[nH]1

InChI 1/C19H24N6O3/c1-27-8-9-28-15-4-2-14(3-5-15)21-19(26)16-11-13(18-22-24-25-23-18)10-12-6-7-20-17(12)16/h6-7,10-11,14-15,20H,2-5,8-9H2,1H3,(H,21,26)(H,22,23,24,25)/f/h21-22H

InChI_3D 1S/C19H24N6O3/c1-27-8-9-28-15-4-2-14(3-5-15)21-19(26)16-11-13(18-22-24-25-23-18)10-12-6-7-20-17(12)16/h6-7,10-11,14-15,20H,2-5,8-9H2,1H3,(H,21,26)(H,22,23,24,25)/t14-,15-

AuxInfo 1/1/N:17,11,12,13,14,1,4,19,18,2,3,5,6,15,16,7,8,9,10,23,25,20,24,21,22,26,28,27/E:(2,3)(4,5)(22,23)(24,25)/F:17,11,12,13,14,1,4,19,18,2,3,5,6,15,16,7,8,9,10,23,25,24,20,22,21,26,28,27/E:(2,3)(4,5)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1d2;s2d3;s3;s5d7;s6;s7;;;s11;s12;s11s12;s13s14;;;s18;d9;s20;d21;s4s8;s9s22;s10s15;d10;s16s18;s17s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;;.868,1.5138,0;1.736,1.0058,0;-.8653,-.5013,0;.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;-1.7782,-.093,0;-2.4476,-.8379,0;-1.9479,-1.7061,0;2.6938,1.3169,0;-.9654,-1.4967,0;.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;.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;-.5929,-1.8303,0;-.431,2.7638,0;

Duplicates CHEMBL5190437_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190437_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190437_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190437_t0.sdf

Formula	C₁₉H₂₄N₆O₃
MW	384.44
InChIKey	KXTDNAHBMNKSCH-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.4429
PSA	117.81
MR	102.979
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.35471
PM7_Total_Energy_ev	-4658.91112
PM7_Electronic_Energy_ev	-36735.40248
PM7_Dipole_Debye	6.42449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	411.87
PM7_COSMO_Volue_cubic_ang	452.76
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	3.4570413600608982
OPENEYE_Name	~{N}-[4-(2-methoxyethoxy)cyclohexyl]-5-(1~{H}-tetrazol-5-yl)-1~{H}-indole-7-carboxamide
SMILES	c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)c4nnn[nH]4
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)c1nnn[nH]1
InChI	1/C19H24N6O3/c1-27-8-9-28-15-4-2-14(3-5-15)21-19(26)16-11-13(18-22-24-25-23-18)10-12-6-7-20-17(12)16/h6-7,10-11,14-15,20H,2-5,8-9H2,1H3,(H,21,26)(H,22,23,24,25)/f/h21-22H
InChI_3D	1S/C19H24N6O3/c1-27-8-9-28-15-4-2-14(3-5-15)21-19(26)16-11-13(18-22-24-25-23-18)10-12-6-7-20-17(12)16/h6-7,10-11,14-15,20H,2-5,8-9H2,1H3,(H,21,26)(H,22,23,24,25)/t14-,15-
AuxInfo	1/1/N:17,11,12,13,14,1,4,19,18,2,3,5,6,15,16,7,8,9,10,23,25,20,24,21,22,26,28,27/E:(2,3)(4,5)(22,23)(24,25)/F:17,11,12,13,14,1,4,19,18,2,3,5,6,15,16,7,8,9,10,23,25,24,20,22,21,26,28,27/E:(2,3)(4,5)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1d2;s2d3;s3;s5d7;s6;s7;;;s11;s12;s11s12;s13s14;;;s18;d9;s20;d21;s4s8;s9s22;s10s15;d10;s16s18;s17s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;;.868,1.5138,0;1.736,1.0058,0;-.8653,-.5013,0;.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;-1.7782,-.093,0;-2.4476,-.8379,0;-1.9479,-1.7061,0;2.6938,1.3169,0;-.9654,-1.4967,0;.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;.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;-.5929,-1.8303,0;-.431,2.7638,0;
Duplicates	CHEMBL5190437_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190437_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190437_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190437_t0.sdf