CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195308 (2538007)

Formula C₂₈H₃₄N₄O₄

MW 490.6

InChIKey WKKDXALUTGNNKE-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.1491

PSA 98.82

MR 146.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.92005

PM7_Total_Energy_ev -5823.64303

PM7_Electronic_Energy_ev -55489.7411

PM7_Dipole_Debye 3.92812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 508.25

PM7_COSMO_Volue_cubic_ang 624.33

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.339832235174861

OPENEYE_Name ~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]cyclopropanecarboxamide

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)C4CC4

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)C1CC1

InChI 1/C28H34N4O4/c1-2-25(33)29-15-6-5-12-24(30-26(34)21-13-14-21)28(36)32-18-16-31(17-19-32)27(35)23-11-7-9-20-8-3-4-10-22(20)23/h2-4,7-11,21,24H,1,5-6,12-19H2,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C28H34N4O4/c1-2-25(33)29-15-6-5-12-24(30-26(34)21-13-14-21)28(36)32-18-16-31(17-19-32)27(35)23-11-7-9-20-8-3-4-10-22(20)23/h2-4,7-11,21,24H,1,5-6,12-19H2,(H,29,33)(H,30,34)/t24-/m0/s1

AuxInfo 1/1/N:11,12,1,2,24,25,3,4,6,5,7,26,17,18,27,19,20,21,22,8,23,9,10,28,14,15,13,16,31,32,29,30,34,35,33,36/E:(13,14)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;s17;;;s19;s20;s15s17s18;;s24;s24;s25;s16s26;s13s19s20;s16s21s22;s14s27;s15s28;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s32;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;1.7334,4.7447,0;.8674,2.5126,0;2.0004,6.2552,0;1.0609,6.5976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,5.6107,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.5995,.0485,0;1.2334,3.8786,0;1.7334,-1.9976,0;3.0995,-.8175,0;2.7334,4.7447,0;.0014,3.0126,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;2.2504,6.6882,0;2.3836,5.934,0;.5609,6.5981,0;1.1481,7.0899,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.7635,5.44,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;5.0995,.0485,0;.7334,3.8786,0;

Duplicates CHEMBL5195308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195308.sdf

Formula	C₂₈H₃₄N₄O₄
MW	490.6
InChIKey	WKKDXALUTGNNKE-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.1491
PSA	98.82
MR	146.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.92005
PM7_Total_Energy_ev	-5823.64303
PM7_Electronic_Energy_ev	-55489.7411
PM7_Dipole_Debye	3.92812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	508.25
PM7_COSMO_Volue_cubic_ang	624.33
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.339832235174861
OPENEYE_Name	~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]cyclopropanecarboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)C4CC4
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)C1CC1
InChI	1/C28H34N4O4/c1-2-25(33)29-15-6-5-12-24(30-26(34)21-13-14-21)28(36)32-18-16-31(17-19-32)27(35)23-11-7-9-20-8-3-4-10-22(20)23/h2-4,7-11,21,24H,1,5-6,12-19H2,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C28H34N4O4/c1-2-25(33)29-15-6-5-12-24(30-26(34)21-13-14-21)28(36)32-18-16-31(17-19-32)27(35)23-11-7-9-20-8-3-4-10-22(20)23/h2-4,7-11,21,24H,1,5-6,12-19H2,(H,29,33)(H,30,34)/t24-/m0/s1
AuxInfo	1/1/N:11,12,1,2,24,25,3,4,6,5,7,26,17,18,27,19,20,21,22,8,23,9,10,28,14,15,13,16,31,32,29,30,34,35,33,36/E:(13,14)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s10;s12;;;;s17;;;s19;s20;s15s17s18;;s24;s24;s25;s16s26;s13s19s20;s16s21s22;s14s27;s15s28;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s32;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;1.7334,4.7447,0;.8674,2.5126,0;2.0004,6.2552,0;1.0609,6.5976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,5.6107,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.5995,.0485,0;1.2334,3.8786,0;1.7334,-1.9976,0;3.0995,-.8175,0;2.7334,4.7447,0;.0014,3.0126,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;2.2504,6.6882,0;2.3836,5.934,0;.5609,6.5981,0;1.1481,7.0899,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.7635,5.44,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;5.0995,.0485,0;.7334,3.8786,0;
Duplicates	CHEMBL5195308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195308.sdf