CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187549 (2529473)

Formula C₂₄H₂₈N₄O₃

MW 420.51

InChIKey QEJJXNXKQNDITO-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.9435

PSA 87.32

MR 120.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.6076

PM7_Total_Energy_ev -4955.79938

PM7_Electronic_Energy_ev -45487.2973

PM7_Dipole_Debye 5.32409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 413.13

PM7_COSMO_Volue_cubic_ang 513.32

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.3631091000502766

OPENEYE_Name ~{N}-[2-(1~{H}-indazol-4-ylamino)-2-oxo-ethyl]-1-(4-methoxyphenyl)-~{N}-methyl-cyclohexanecarboxamide

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)CN(C(=O)C3(CCCCC3)c4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)C1(CCCCC1)C(=O)N(CC(=O)Nc1cccc2c1cn[nH]2)C

InChI 1/C24H28N4O3/c1-28(16-22(29)26-20-7-6-8-21-19(20)15-25-27-21)23(30)24(13-4-3-5-14-24)17-9-11-18(31-2)12-10-17/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,25,27)(H,26,29)/f/h26-27H

InChI_3D 1S/C24H28N4O3/c1-28(16-22(29)26-20-7-6-8-21-19(20)15-25-27-21)23(30)24(13-4-3-5-14-24)17-9-11-18(31-2)12-10-17/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,25,27)(H,26,29)

AuxInfo 1/1/N:22,23,16,17,18,1,5,4,2,3,6,7,19,20,8,24,10,13,9,12,11,15,14,21,25,27,26,28,30,29,31/E:(4,5)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;s18;s10s14s19s20;;;s15;d8;s11s25;s12s15;s14s22s24;d14;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;/rC:0,1.0058,0;-1.4981,-7.4699,0;-1.2026,-5.7603,0;.868,1.5137,0;;-2.4886,-7.2987,0;-2.1931,-5.589,0;2.6938,-.3126,0;1.736,-.0013,0;-.8601,-6.6998,0;1.736,1.0058,0;.868,-.4979,0;-2.8411,-6.3574,0;.8653,-5.2479,0;1.7328,-2.7484,0;2.1588,-8.5361,0;1.1747,-8.714,0;2.5022,-7.5969,0;.5275,-7.9449,0;1.855,-6.8278,0;.8643,-6.9979,0;2.5974,-5.2489,0;-4.1717,-5.2485,0;1.7322,-3.7484,0;3.2858,.5022,0;2.6938,1.3168,0;.867,-2.2479,0;1.7316,-4.7484,0;-.0004,-4.7474,0;2.5991,-2.2489,0;-3.8265,-6.1871,0;-.4337,1.2545,0;-1.3248,-7.9389,0;-.8819,-5.3766,0;.868,2.0137,0;-.4327,-.2506,0;-2.8076,-7.6837,0;-2.3643,-5.1193,0;2.8483,-.7881,0;2.6512,-8.6228,0;2.1599,-9.0361,0;1.3472,-9.1833,0;.7423,-8.9651,0;2.8234,-7.2138,0;2.9351,-7.8472,0;.2074,-8.329,0;.0931,-7.6972,0;1.6852,-6.3575,0;2.2881,-6.5781,0;2.3471,-5.6817,0;2.8476,-4.816,0;3.0302,-5.4991,0;-3.7024,-5.0759,0;-4.641,-5.4211,0;-4.3443,-4.7793,0;1.2322,-3.7481,0;2.2322,-3.7487,0;2.8483,1.7923,0;.4339,-2.4977,0;

Duplicates CHEMBL5187549

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187549.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187549.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187549.sdf

Formula	C₂₄H₂₈N₄O₃
MW	420.51
InChIKey	QEJJXNXKQNDITO-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.9435
PSA	87.32
MR	120.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.6076
PM7_Total_Energy_ev	-4955.79938
PM7_Electronic_Energy_ev	-45487.2973
PM7_Dipole_Debye	5.32409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	413.13
PM7_COSMO_Volue_cubic_ang	513.32
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.3631091000502766
OPENEYE_Name	~{N}-[2-(1~{H}-indazol-4-ylamino)-2-oxo-ethyl]-1-(4-methoxyphenyl)-~{N}-methyl-cyclohexanecarboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)CN(C(=O)C3(CCCCC3)c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)C1(CCCCC1)C(=O)N(CC(=O)Nc1cccc2c1cn[nH]2)C
InChI	1/C24H28N4O3/c1-28(16-22(29)26-20-7-6-8-21-19(20)15-25-27-21)23(30)24(13-4-3-5-14-24)17-9-11-18(31-2)12-10-17/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,25,27)(H,26,29)/f/h26-27H
InChI_3D	1S/C24H28N4O3/c1-28(16-22(29)26-20-7-6-8-21-19(20)15-25-27-21)23(30)24(13-4-3-5-14-24)17-9-11-18(31-2)12-10-17/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,25,27)(H,26,29)
AuxInfo	1/1/N:22,23,16,17,18,1,5,4,2,3,6,7,19,20,8,24,10,13,9,12,11,15,14,21,25,27,26,28,30,29,31/E:(4,5)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;s18;s10s14s19s20;;;s15;d8;s11s25;s12s15;s14s22s24;d14;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;/rC:0,1.0058,0;-1.4981,-7.4699,0;-1.2026,-5.7603,0;.868,1.5137,0;;-2.4886,-7.2987,0;-2.1931,-5.589,0;2.6938,-.3126,0;1.736,-.0013,0;-.8601,-6.6998,0;1.736,1.0058,0;.868,-.4979,0;-2.8411,-6.3574,0;.8653,-5.2479,0;1.7328,-2.7484,0;2.1588,-8.5361,0;1.1747,-8.714,0;2.5022,-7.5969,0;.5275,-7.9449,0;1.855,-6.8278,0;.8643,-6.9979,0;2.5974,-5.2489,0;-4.1717,-5.2485,0;1.7322,-3.7484,0;3.2858,.5022,0;2.6938,1.3168,0;.867,-2.2479,0;1.7316,-4.7484,0;-.0004,-4.7474,0;2.5991,-2.2489,0;-3.8265,-6.1871,0;-.4337,1.2545,0;-1.3248,-7.9389,0;-.8819,-5.3766,0;.868,2.0137,0;-.4327,-.2506,0;-2.8076,-7.6837,0;-2.3643,-5.1193,0;2.8483,-.7881,0;2.6512,-8.6228,0;2.1599,-9.0361,0;1.3472,-9.1833,0;.7423,-8.9651,0;2.8234,-7.2138,0;2.9351,-7.8472,0;.2074,-8.329,0;.0931,-7.6972,0;1.6852,-6.3575,0;2.2881,-6.5781,0;2.3471,-5.6817,0;2.8476,-4.816,0;3.0302,-5.4991,0;-3.7024,-5.0759,0;-4.641,-5.4211,0;-4.3443,-4.7793,0;1.2322,-3.7481,0;2.2322,-3.7487,0;2.8483,1.7923,0;.4339,-2.4977,0;
Duplicates	CHEMBL5187549
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187549.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187549.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187549.sdf