CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192247 (2534620)

Formula C₂₀H₃₀N₆O₄

MW 418.5

InChIKey MXCVVCABILAXTR-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.7278

PSA 114.37

MR 111.392

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.99948

PM7_Total_Energy_ev -5158.60356

PM7_Electronic_Energy_ev -45777.02893

PM7_Dipole_Debye 2.2784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 424.68

PM7_COSMO_Volue_cubic_ang 516.02

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.478249006428989

OPENEYE_Name [(1~{R},3~{S})-3-[3-[[5-(methoxymethyl)-2-methyl-pyrazole-3-carbonyl]amino]-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-isopropyl-~{N}-methyl-carbamate

SMILES c1c(n(nc1COC)C)C(=O)Nc2cc([nH]n2)C3CCC(C3)OC(=O)N(C)C(C)C

Canonical_SMILES COCc1nn(c(c1)C(=O)Nc1n[nH]c(c1)[C@H]1CC[C@H](C1)OC(=O)N(C(C)C)C)C

InChI 1/C20H30N6O4/c1-12(2)25(3)20(28)30-15-7-6-13(8-15)16-10-18(23-22-16)21-19(27)17-9-14(11-29-5)24-26(17)4/h9-10,12-13,15H,6-8,11H2,1-5H3,(H2,21,22,23,27)/f/h21-22H

InChI_3D 1S/C20H30N6O4/c1-12(2)25(3)20(28)30-15-7-6-13(8-15)16-10-18(23-22-16)21-19(27)17-9-14(11-29-5)24-26(17)4/h9-10,12-13,15H,6-8,11H2,1-5H3,(H2,21,22,23,27)/t13-,15+/m0/s1

AuxInfo 1/1/N:14,15,17,16,18,9,10,11,1,2,19,20,12,5,13,4,3,6,7,8,25,23,22,21,26,24,27,28,30,29/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;;s9;;s4s9s11;s10s11;;;;;;s5;s14s15;d5;d6;s4s22;s3s16s21;s6s7;s8s17s20;d7;d8;s8s13;s18s19;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s25;/rC:;2.7672,-2.5307,0;1.0015,0,0;3.0759,-3.4834,0;-.3065,.9518,0;1.7673,-2.5325,0;1.5883,-.8097,0;8.0829,-3.8484,0;4.949,-3.0438,0;5.9447,-2.9371,0;5.6112,-4.5243,0;4.7405,-4.0235,0;6.3509,-3.8509,0;8.9454,-1.3472,0;7.9468,-2.3486,0;2.2648,1.2595,0;9.815,-3.8459,0;-3.1601,1.8777,0;-1.2577,1.2604,0;8.9468,-2.3472,0;.5008,1.5426,0;1.4541,-3.4826,0;2.2666,-4.0734,0;1.3133,.9518,0;1.1805,-1.7228,0;8.9482,-3.3472,0;2.583,-.7064,0;8.0844,-4.8484,0;7.2162,-3.3496,0;-2.2089,1.5691,0;-.2944,-.4041,0;3.0609,-2.126,0;4.4517,-2.9918,0;4.9483,-2.5438,0;5.8401,-2.4481,0;6.4202,-2.7824,0;5.9842,-4.8572,0;5.3185,-4.9296,0;4.5376,-4.4805,0;6.6462,-4.2544,0;9.4454,-1.3465,0;8.4454,-1.3479,0;8.9447,-.8472,0;7.9461,-1.8486,0;7.9475,-2.8486,0;7.4468,-2.3493,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;9.5656,-4.2793,0;10.0644,-3.4126,0;10.2483,-4.0953,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;9.4468,-2.3465,0;2.2669,-4.5734,0;.6831,-1.7744,0;

Duplicates CHEMBL5192247

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192247.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192247.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192247.sdf

Formula	C₂₀H₃₀N₆O₄
MW	418.5
InChIKey	MXCVVCABILAXTR-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.7278
PSA	114.37
MR	111.392
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.99948
PM7_Total_Energy_ev	-5158.60356
PM7_Electronic_Energy_ev	-45777.02893
PM7_Dipole_Debye	2.2784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	424.68
PM7_COSMO_Volue_cubic_ang	516.02
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.478249006428989
OPENEYE_Name	[(1~{R},3~{S})-3-[3-[[5-(methoxymethyl)-2-methyl-pyrazole-3-carbonyl]amino]-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-isopropyl-~{N}-methyl-carbamate
SMILES	c1c(n(nc1COC)C)C(=O)Nc2cc([nH]n2)C3CCC(C3)OC(=O)N(C)C(C)C
Canonical_SMILES	COCc1nn(c(c1)C(=O)Nc1n[nH]c(c1)[C@H]1CC[C@H](C1)OC(=O)N(C(C)C)C)C
InChI	1/C20H30N6O4/c1-12(2)25(3)20(28)30-15-7-6-13(8-15)16-10-18(23-22-16)21-19(27)17-9-14(11-29-5)24-26(17)4/h9-10,12-13,15H,6-8,11H2,1-5H3,(H2,21,22,23,27)/f/h21-22H
InChI_3D	1S/C20H30N6O4/c1-12(2)25(3)20(28)30-15-7-6-13(8-15)16-10-18(23-22-16)21-19(27)17-9-14(11-29-5)24-26(17)4/h9-10,12-13,15H,6-8,11H2,1-5H3,(H2,21,22,23,27)/t13-,15+/m0/s1
AuxInfo	1/1/N:14,15,17,16,18,9,10,11,1,2,19,20,12,5,13,4,3,6,7,8,25,23,22,21,26,24,27,28,30,29/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;;s9;;s4s9s11;s10s11;;;;;;s5;s14s15;d5;d6;s4s22;s3s16s21;s6s7;s8s17s20;d7;d8;s8s13;s18s19;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;s25;/rC:;2.7672,-2.5307,0;1.0015,0,0;3.0759,-3.4834,0;-.3065,.9518,0;1.7673,-2.5325,0;1.5883,-.8097,0;8.0829,-3.8484,0;4.949,-3.0438,0;5.9447,-2.9371,0;5.6112,-4.5243,0;4.7405,-4.0235,0;6.3509,-3.8509,0;8.9454,-1.3472,0;7.9468,-2.3486,0;2.2648,1.2595,0;9.815,-3.8459,0;-3.1601,1.8777,0;-1.2577,1.2604,0;8.9468,-2.3472,0;.5008,1.5426,0;1.4541,-3.4826,0;2.2666,-4.0734,0;1.3133,.9518,0;1.1805,-1.7228,0;8.9482,-3.3472,0;2.583,-.7064,0;8.0844,-4.8484,0;7.2162,-3.3496,0;-2.2089,1.5691,0;-.2944,-.4041,0;3.0609,-2.126,0;4.4517,-2.9918,0;4.9483,-2.5438,0;5.8401,-2.4481,0;6.4202,-2.7824,0;5.9842,-4.8572,0;5.3185,-4.9296,0;4.5376,-4.4805,0;6.6462,-4.2544,0;9.4454,-1.3465,0;8.4454,-1.3479,0;8.9447,-.8472,0;7.9461,-1.8486,0;7.9475,-2.8486,0;7.4468,-2.3493,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;9.5656,-4.2793,0;10.0644,-3.4126,0;10.2483,-4.0953,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;9.4468,-2.3465,0;2.2669,-4.5734,0;.6831,-1.7744,0;
Duplicates	CHEMBL5192247
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192247.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192247.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192247.sdf