CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199657_p0 (2542644)

Formula C₂₉H₃₃N₅O₃

MW 499.61

InChIKey KOYLPNACSINQDI-WUSLAWIHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.9016

PSA 86.8

MR 150.561

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.34273

PM7_Total_Energy_ev -5822.98263

PM7_Electronic_Energy_ev -59683.0524

PM7_Dipole_Debye 6.86457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 473.84

PM7_COSMO_Volue_cubic_ang 633.59

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.536848083773492

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[[2-(4-cyclobutylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)C5CCC5

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CCN(CC1)C1CCC1

InChI 1/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)

AuxInfo 1/1/N:1,2,20,3,5,21,22,4,8,6,7,9,10,11,25,26,23,24,12,28,29,14,15,17,27,13,16,18,19,30,34,33,32,31,35,36,37/E:(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;s20;;;s23;s24;s21s22;s14;s15;d11s12;s16s23s24;s25s26s27;s17s18;s19s28;d18;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s33;s34;/rC:11.0581,2.3577,0;11.0654,3.3577,0;-.8675,.4975,0;10.1913,1.859,0;;5.194,-.0087,0;6.0593,-1.5126,0;10.1971,3.8642,0;6.0653,.4926,0;6.9306,-1.0112,0;-.8675,1.5027,0;.8675,1.5027,0;9.323,2.3654,0;5.1954,-1.0088,0;.8675,.4975,0;9.3215,3.3706,0;6.938,-.0061,0;7.8062,1.4926,0;2.5966,-1.505,0;4.8495,7.1364,0;5.7133,6.6326,0;4.3457,6.2726,0;7.5908,3.3758,0;8.4648,4.8744,0;6.7226,3.8822,0;7.5966,5.3807,0;5.2095,5.7688,0;4.3287,-1.5075,0;1.7328,-.0038,0;0,2.0104,0;8.4576,3.8744,0;6.7212,4.8871,0;7.8047,.4926,0;3.4619,-2.0063,0;6.9409,1.9939,0;1.7299,-2.0038,0;2.5981,-.505,0;11.49,2.1058,0;11.4999,3.6052,0;-1.3001,.2469,0;10.1898,1.359,0;0,-.5,0;4.761,.2413,0;6.0579,-2.0126,0;10.2008,4.3641,0;6.0645,.9926,0;7.3625,-1.2631,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4176,7.3883,0;5.1014,7.5683,0;5.9652,7.0645,0;6.1452,6.3807,0;4.0938,5.8407,0;3.9138,6.5245,0;7.9112,2.992,0;7.2681,2.9939,0;8.6383,5.3433,0;8.9567,4.7845,0;6.5504,3.4128,0;6.2302,3.9693,0;7.2784,5.7664,0;7.9204,5.7617,0;4.9576,5.3369,0;4.5781,-1.9409,0;4.0793,-1.0741,0;1.4822,-.4364,0;1.9834,.4289,0;8.2374,.242,0;3.4612,-2.5063,0;

Duplicates CHEMBL5199657_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p0.sdf

Formula	C₂₉H₃₃N₅O₃
MW	499.61
InChIKey	KOYLPNACSINQDI-WUSLAWIHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.9016
PSA	86.8
MR	150.561
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.34273
PM7_Total_Energy_ev	-5822.98263
PM7_Electronic_Energy_ev	-59683.0524
PM7_Dipole_Debye	6.86457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	473.84
PM7_COSMO_Volue_cubic_ang	633.59
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.536848083773492
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-cyclobutylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)C5CCC5
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CCN(CC1)C1CCC1
InChI	1/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H33N5O3/c35-28(26-8-1-2-9-27(26)34-17-15-33(16-18-34)25-6-3-7-25)32-24-12-10-22(11-13-24)20-31-29(36)37-21-23-5-4-14-30-19-23/h1-2,4-5,8-14,19,25H,3,6-7,15-18,20-21H2,(H,31,36)(H,32,35)
AuxInfo	1/1/N:1,2,20,3,5,21,22,4,8,6,7,9,10,11,25,26,23,24,12,28,29,14,15,17,27,13,16,18,19,30,34,33,32,31,35,36,37/E:(6,7)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;s20;;;s23;s24;s21s22;s14;s15;d11s12;s16s23s24;s25s26s27;s17s18;s19s28;d18;d19;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s33;s34;/rC:11.0581,2.3577,0;11.0654,3.3577,0;-.8675,.4975,0;10.1913,1.859,0;;5.194,-.0087,0;6.0593,-1.5126,0;10.1971,3.8642,0;6.0653,.4926,0;6.9306,-1.0112,0;-.8675,1.5027,0;.8675,1.5027,0;9.323,2.3654,0;5.1954,-1.0088,0;.8675,.4975,0;9.3215,3.3706,0;6.938,-.0061,0;7.8062,1.4926,0;2.5966,-1.505,0;4.8495,7.1364,0;5.7133,6.6326,0;4.3457,6.2726,0;7.5908,3.3758,0;8.4648,4.8744,0;6.7226,3.8822,0;7.5966,5.3807,0;5.2095,5.7688,0;4.3287,-1.5075,0;1.7328,-.0038,0;0,2.0104,0;8.4576,3.8744,0;6.7212,4.8871,0;7.8047,.4926,0;3.4619,-2.0063,0;6.9409,1.9939,0;1.7299,-2.0038,0;2.5981,-.505,0;11.49,2.1058,0;11.4999,3.6052,0;-1.3001,.2469,0;10.1898,1.359,0;0,-.5,0;4.761,.2413,0;6.0579,-2.0126,0;10.2008,4.3641,0;6.0645,.9926,0;7.3625,-1.2631,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4176,7.3883,0;5.1014,7.5683,0;5.9652,7.0645,0;6.1452,6.3807,0;4.0938,5.8407,0;3.9138,6.5245,0;7.9112,2.992,0;7.2681,2.9939,0;8.6383,5.3433,0;8.9567,4.7845,0;6.5504,3.4128,0;6.2302,3.9693,0;7.2784,5.7664,0;7.9204,5.7617,0;4.9576,5.3369,0;4.5781,-1.9409,0;4.0793,-1.0741,0;1.4822,-.4364,0;1.9834,.4289,0;8.2374,.242,0;3.4612,-2.5063,0;
Duplicates	CHEMBL5199657_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199657_p0.sdf