CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191305 (2533609)

Formula C₂₄H₂₈N₄O₃

MW 420.51

InChIKey IAVXXMLYPUUEOX-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 1

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 4.04

logP 3.9419

PSA 87.32

MR 120.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.46928

PM7_Total_Energy_ev -4955.77774

PM7_Electronic_Energy_ev -45764.66286

PM7_Dipole_Debye 5.46406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 410.76

PM7_COSMO_Volue_cubic_ang 515.29

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.331674858757062

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

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)C(C)N(C(=O)C3(CCCC3)c4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)C1(CCCC1)C(=O)N([C@@H](C(=O)Nc1cccc2c1cn[nH]2)C)C

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

InChI_3D 1S/C24H28N4O3/c1-16(22(29)26-20-7-6-8-21-19(20)15-25-27-21)28(2)23(30)24(13-4-5-14-24)17-9-11-18(31-3)12-10-17/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,25,27)(H,26,29)/t16-/m1/s1

AuxInfo 1/1/N:21,22,23,16,17,1,5,4,2,3,6,7,18,19,8,24,10,13,9,12,11,15,14,20,25,27,26,28,30,29,31/E:(4,5)(9,10)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;s10s14s18s19;;;;s15s21;d8;s11s25;s12s15;s14s22s24;d14;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;/rC:0,1.0058,0;-3.009,-5.1437,0;-3.1948,-6.8687,0;.868,1.5137,0;;-4.0084,-5.036,0;-4.1942,-6.7611,0;2.6938,-.3126,0;1.736,-.0013,0;-2.6072,-6.0595,0;1.736,1.0058,0;.868,-.4979,0;-4.6061,-5.8442,0;-.8663,-4.4969,0;.0011,-1.9974,0;-.2135,-7.7265,0;.5337,-7.0595,0;-1.0797,-7.2241,0;.1273,-6.1409,0;-.8673,-6.2469,0;-.9994,-2.9968,0;.8657,-4.4979,0;-6.0047,-4.8225,0;.0006,-2.9974,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;0,-3.9974,0;-1.7321,-3.9964,0;-.8646,-1.4969,0;-5.6003,-5.7371,0;-.4337,1.2545,0;-2.7134,-4.7404,0;-2.9919,-7.3257,0;.868,2.0137,0;-.4327,-.2506,0;-4.2092,-4.5781,0;-4.4879,-7.1657,0;2.8483,-.7881,0;.1569,-8.0624,0;-.5085,-8.1302,0;.9675,-6.8108,0;.8262,-7.465,0;-1.2844,-7.6803,0;-1.5547,-7.0678,0;.0233,-5.6519,0;.603,-5.9869,0;-.9992,-2.4968,0;-1.4994,-2.9966,0;-.9997,-3.4968,0;.6155,-4.9308,0;1.116,-4.065,0;1.2986,-4.7481,0;-6.462,-5.0246,0;-5.5474,-4.6203,0;-6.2069,-4.3652,0;.5006,-2.9977,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5191305

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191305.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191305.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191305.sdf

Formula	C₂₄H₂₈N₄O₃
MW	420.51
InChIKey	IAVXXMLYPUUEOX-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	1
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	4.04
logP	3.9419
PSA	87.32
MR	120.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.46928
PM7_Total_Energy_ev	-4955.77774
PM7_Electronic_Energy_ev	-45764.66286
PM7_Dipole_Debye	5.46406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	410.76
PM7_COSMO_Volue_cubic_ang	515.29
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.331674858757062
OPENEYE_Name	~{N}-[(1~{R})-2-(1~{H}-indazol-4-ylamino)-1-methyl-2-oxo-ethyl]-1-(4-methoxyphenyl)-~{N}-methyl-cyclopentanecarboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)C(C)N(C(=O)C3(CCCC3)c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)C1(CCCC1)C(=O)N([C@@H](C(=O)Nc1cccc2c1cn[nH]2)C)C
InChI	1/C24H28N4O3/c1-16(22(29)26-20-7-6-8-21-19(20)15-25-27-21)28(2)23(30)24(13-4-5-14-24)17-9-11-18(31-3)12-10-17/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,25,27)(H,26,29)/f/h26-27H
InChI_3D	1S/C24H28N4O3/c1-16(22(29)26-20-7-6-8-21-19(20)15-25-27-21)28(2)23(30)24(13-4-5-14-24)17-9-11-18(31-3)12-10-17/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,25,27)(H,26,29)/t16-/m1/s1
AuxInfo	1/1/N:21,22,23,16,17,1,5,4,2,3,6,7,18,19,8,24,10,13,9,12,11,15,14,20,25,27,26,28,30,29,31/E:(4,5)(9,10)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;s10s14s18s19;;;;s15s21;d8;s11s25;s12s15;s14s22s24;d14;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;s27;/rC:0,1.0058,0;-3.009,-5.1437,0;-3.1948,-6.8687,0;.868,1.5137,0;;-4.0084,-5.036,0;-4.1942,-6.7611,0;2.6938,-.3126,0;1.736,-.0013,0;-2.6072,-6.0595,0;1.736,1.0058,0;.868,-.4979,0;-4.6061,-5.8442,0;-.8663,-4.4969,0;.0011,-1.9974,0;-.2135,-7.7265,0;.5337,-7.0595,0;-1.0797,-7.2241,0;.1273,-6.1409,0;-.8673,-6.2469,0;-.9994,-2.9968,0;.8657,-4.4979,0;-6.0047,-4.8225,0;.0006,-2.9974,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;0,-3.9974,0;-1.7321,-3.9964,0;-.8646,-1.4969,0;-5.6003,-5.7371,0;-.4337,1.2545,0;-2.7134,-4.7404,0;-2.9919,-7.3257,0;.868,2.0137,0;-.4327,-.2506,0;-4.2092,-4.5781,0;-4.4879,-7.1657,0;2.8483,-.7881,0;.1569,-8.0624,0;-.5085,-8.1302,0;.9675,-6.8108,0;.8262,-7.465,0;-1.2844,-7.6803,0;-1.5547,-7.0678,0;.0233,-5.6519,0;.603,-5.9869,0;-.9992,-2.4968,0;-1.4994,-2.9966,0;-.9997,-3.4968,0;.6155,-4.9308,0;1.116,-4.065,0;1.2986,-4.7481,0;-6.462,-5.0246,0;-5.5474,-4.6203,0;-6.2069,-4.3652,0;.5006,-2.9977,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5191305
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191305.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191305.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191305.sdf