CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187579 (2529498)

Formula C₂₁H₂₉N₅O₄

MW 415.49

InChIKey ISHSOFVJNNNVCJ-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.0462

PSA 122.14

MR 110.543

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.79485

PM7_Total_Energy_ev -5081.0674

PM7_Electronic_Energy_ev -42065.89061

PM7_Dipole_Debye 0.93171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 452.63

PM7_COSMO_Volue_cubic_ang 504.09

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.403950406687754

OPENEYE_Name [(1~{R},4~{S})-4-[3-[[2-(3-methylisoxazol-5-yl)acetyl]amino]-1~{H}-pyrazol-5-yl]cycloheptyl] ~{N}-(1-methylcyclopropyl)carbamate

SMILES c1c([nH]nc1NC(=O)Cc2cc(no2)C)C3CCCC(CC3)OC(=O)NC4(CC4)C

Canonical_SMILES O=C(NC1(C)CC1)O[C@@H]1CCC[C@@H](CC1)c1[nH]nc(c1)NC(=O)Cc1onc(c1)C

InChI 1/C21H29N5O4/c1-13-10-16(30-26-13)11-19(27)22-18-12-17(24-25-18)14-4-3-5-15(7-6-14)29-20(28)23-21(2)8-9-21/h10,12,14-15H,3-9,11H2,1-2H3,(H,23,28)(H2,22,24,25,27)/f/h22-24H

InChI_3D 1S/C21H29N5O4/c1-13-10-16(30-26-13)11-19(27)22-18-12-17(24-25-18)14-4-3-5-15(7-6-14)29-20(28)23-21(2)8-9-21/h10,12,14-15H,3-9,11H2,1-2H3,(H,23,28)(H2,22,24,25,27)/t14-,15+/m0/s1

AuxInfo 1/1/N:19,20,9,10,12,11,13,14,15,2,21,1,4,16,17,5,3,6,7,8,18,25,26,24,23,22,27,28,30,29/E:(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2;s1;;;;s9;;s9;s11;;s14;s3s10s11;s12s13;s14s15;s4;s18;s5s7;d4;d6;s3s23;s6s7;s8s18;d7;d8;s5s22;s8s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:;-4.2094,2.16,0;1.0015,0,0;-5.2109,2.16,0;-3.9029,1.2082,0;-.3065,.9518,0;-2.0006,.591,0;5.2567,-4.5578,0;3.6924,-.7118,0;2.6864,-.664,0;2.2048,-2.4084,0;4.2809,-1.5281,0;3.0845,-2.8903,0;8.0812,-6.1316,0;7.5784,-5.2672,0;2.0284,-1.417,0;4.0072,-2.4959,0;7.0793,-6.1359,0;-5.7977,2.9698,0;6.7816,-7.8604,0;-2.9517,.8996,0;-5.5227,1.2082,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;5.4331,-5.5421,0;-1.7922,-.3871,0;6.0209,-3.9128,0;-4.7102,.6174,0;4.316,-4.2185,0;-.2944,-.4041,0;-3.915,2.5642,0;4.1528,-.5168,0;3.6045,-.2195,0;2.8203,-.1823,0;2.2464,-.4267,0;1.7054,-2.3836,0;2.0689,-2.8896,0;4.7199,-1.7674,0;4.6116,-1.153,0;2.7537,-3.2652,0;3.3774,-3.2955,0;8.5504,-5.9589,0;8.1699,-6.6237,0;7.1946,-4.9468,0;7.9605,-4.9447,0;1.5682,-1.6125,0;4.5066,-2.5205,0;-6.2026,2.6764,0;-5.3929,3.2632,0;-6.0911,3.3746,0;7.2743,-7.9455,0;6.2889,-7.7754,0;6.6966,-8.3531,0;-2.7974,1.3752,0;-3.106,.424,0;1.789,1.1056,0;-1.3618,1.7495,0;5.051,-5.8646,0;

Duplicates CHEMBL5187579

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187579.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187579.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187579.sdf

Formula	C₂₁H₂₉N₅O₄
MW	415.49
InChIKey	ISHSOFVJNNNVCJ-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.0462
PSA	122.14
MR	110.543
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.79485
PM7_Total_Energy_ev	-5081.0674
PM7_Electronic_Energy_ev	-42065.89061
PM7_Dipole_Debye	0.93171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	452.63
PM7_COSMO_Volue_cubic_ang	504.09
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.403950406687754
OPENEYE_Name	[(1~{R},4~{S})-4-[3-[[2-(3-methylisoxazol-5-yl)acetyl]amino]-1~{H}-pyrazol-5-yl]cycloheptyl] ~{N}-(1-methylcyclopropyl)carbamate
SMILES	c1c([nH]nc1NC(=O)Cc2cc(no2)C)C3CCCC(CC3)OC(=O)NC4(CC4)C
Canonical_SMILES	O=C(NC1(C)CC1)O[C@@H]1CCC[C@@H](CC1)c1[nH]nc(c1)NC(=O)Cc1onc(c1)C
InChI	1/C21H29N5O4/c1-13-10-16(30-26-13)11-19(27)22-18-12-17(24-25-18)14-4-3-5-15(7-6-14)29-20(28)23-21(2)8-9-21/h10,12,14-15H,3-9,11H2,1-2H3,(H,23,28)(H2,22,24,25,27)/f/h22-24H
InChI_3D	1S/C21H29N5O4/c1-13-10-16(30-26-13)11-19(27)22-18-12-17(24-25-18)14-4-3-5-15(7-6-14)29-20(28)23-21(2)8-9-21/h10,12,14-15H,3-9,11H2,1-2H3,(H,23,28)(H2,22,24,25,27)/t14-,15+/m0/s1
AuxInfo	1/1/N:19,20,9,10,12,11,13,14,15,2,21,1,4,16,17,5,3,6,7,8,18,25,26,24,23,22,27,28,30,29/E:(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2;s1;;;;s9;;s9;s11;;s14;s3s10s11;s12s13;s14s15;s4;s18;s5s7;d4;d6;s3s23;s6s7;s8s18;d7;d8;s5s22;s8s17;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:;-4.2094,2.16,0;1.0015,0,0;-5.2109,2.16,0;-3.9029,1.2082,0;-.3065,.9518,0;-2.0006,.591,0;5.2567,-4.5578,0;3.6924,-.7118,0;2.6864,-.664,0;2.2048,-2.4084,0;4.2809,-1.5281,0;3.0845,-2.8903,0;8.0812,-6.1316,0;7.5784,-5.2672,0;2.0284,-1.417,0;4.0072,-2.4959,0;7.0793,-6.1359,0;-5.7977,2.9698,0;6.7816,-7.8604,0;-2.9517,.8996,0;-5.5227,1.2082,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;5.4331,-5.5421,0;-1.7922,-.3871,0;6.0209,-3.9128,0;-4.7102,.6174,0;4.316,-4.2185,0;-.2944,-.4041,0;-3.915,2.5642,0;4.1528,-.5168,0;3.6045,-.2195,0;2.8203,-.1823,0;2.2464,-.4267,0;1.7054,-2.3836,0;2.0689,-2.8896,0;4.7199,-1.7674,0;4.6116,-1.153,0;2.7537,-3.2652,0;3.3774,-3.2955,0;8.5504,-5.9589,0;8.1699,-6.6237,0;7.1946,-4.9468,0;7.9605,-4.9447,0;1.5682,-1.6125,0;4.5066,-2.5205,0;-6.2026,2.6764,0;-5.3929,3.2632,0;-6.0911,3.3746,0;7.2743,-7.9455,0;6.2889,-7.7754,0;6.6966,-8.3531,0;-2.7974,1.3752,0;-3.106,.424,0;1.789,1.1056,0;-1.3618,1.7495,0;5.051,-5.8646,0;
Duplicates	CHEMBL5187579
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187579.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187579.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187579.sdf