CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198422 (2541345)

Formula C₃₄H₄₀N₄O₄

MW 568.71

InChIKey FGDZETADFOPJNH-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 17

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 1

XLogP3 0

XLogP 4.21

logP 4.762

PSA 98.82

MR 172.779

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.34187

PM7_Total_Energy_ev -6642.55917

PM7_Electronic_Energy_ev -69521.04226

PM7_Dipole_Debye 3.73325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 564.86

PM7_COSMO_Volue_cubic_ang 733.17

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.3474160752756306

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

SMILES c1ccc(cc1)CCCC(=O)NC(C(=O)N2CCN(CC2)C(=O)c3cccc4c3cccc4)CCCCNC(=O)C=C

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)CCCc1ccccc1

InChI 1/C34H40N4O4/c1-2-31(39)35-21-9-8-19-30(36-32(40)20-10-14-26-12-4-3-5-13-26)34(42)38-24-22-37(23-25-38)33(41)29-18-11-16-27-15-6-7-17-28(27)29/h2-7,11-13,15-18,30H,1,8-10,14,19-25H2,(H,35,39)(H,36,40)/f/h35-36H

InChI_3D 1S/C34H40N4O4/c1-2-31(39)35-21-9-8-19-30(36-32(40)20-10-14-26-12-4-3-5-13-26)34(42)38-24-22-37(23-25-38)33(41)29-18-11-16-27-15-6-7-17-28(27)29/h2-7,11-13,15-18,30H,1,8-10,14,19-25H2,(H,35,39)(H,36,40)/t30-/m0/s1

AuxInfo 1/1/N:17,18,1,4,5,2,3,30,31,29,6,11,12,27,7,9,8,10,32,28,33,23,24,25,26,16,13,14,15,34,20,22,19,21,37,38,35,36,40,42,39,41/E:(4,5)(12,13)(22,23)(24,25)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;d7s9;d8s13;d10s14;d11s12;;d17;s15;s18;;;;;s23;s24;s16;s22;s27s28;;s30;s30;s31;s21s32;s19s23s24;s21s25s26;s20s33;s22s34;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s38;/rC:-1.2718,9.9498,0;-.6493,-5.3815,0;.2203,-4.8763,0;-1.7743,9.0852,0;-.2717,9.9527,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.2717,8.2147,0;.2309,9.0822,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;-.2666,8.2088,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;.8674,2.5126,0;1.7334,4.7447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.2334,7.3427,0;1.2334,5.6107,0;.7334,6.4767,0;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;.0014,3.0126,0;2.7334,4.7447,0;-1.5218,10.3828,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.2743,9.0859,0;-.0224,10.3861,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-1.523,7.7824,0;.7309,9.0837,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.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;-.1996,7.0927,0;.6664,7.5927,0;1.6664,5.8607,0;.8004,5.3607,0;.3004,6.2267,0;1.1664,6.7267,0;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 CHEMBL5198422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198422.sdf

Formula	C₃₄H₄₀N₄O₄
MW	568.71
InChIKey	FGDZETADFOPJNH-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	17
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	1
XLogP3	0
XLogP	4.21
logP	4.762
PSA	98.82
MR	172.779
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.34187
PM7_Total_Energy_ev	-6642.55917
PM7_Electronic_Energy_ev	-69521.04226
PM7_Dipole_Debye	3.73325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	564.86
PM7_COSMO_Volue_cubic_ang	733.17
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.3474160752756306
OPENEYE_Name	~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]-4-phenyl-butanamide
SMILES	c1ccc(cc1)CCCC(=O)NC(C(=O)N2CCN(CC2)C(=O)c3cccc4c3cccc4)CCCCNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)CCCc1ccccc1
InChI	1/C34H40N4O4/c1-2-31(39)35-21-9-8-19-30(36-32(40)20-10-14-26-12-4-3-5-13-26)34(42)38-24-22-37(23-25-38)33(41)29-18-11-16-27-15-6-7-17-28(27)29/h2-7,11-13,15-18,30H,1,8-10,14,19-25H2,(H,35,39)(H,36,40)/f/h35-36H
InChI_3D	1S/C34H40N4O4/c1-2-31(39)35-21-9-8-19-30(36-32(40)20-10-14-26-12-4-3-5-13-26)34(42)38-24-22-37(23-25-38)33(41)29-18-11-16-27-15-6-7-17-28(27)29/h2-7,11-13,15-18,30H,1,8-10,14,19-25H2,(H,35,39)(H,36,40)/t30-/m0/s1
AuxInfo	1/1/N:17,18,1,4,5,2,3,30,31,29,6,11,12,27,7,9,8,10,32,28,33,23,24,25,26,16,13,14,15,34,20,22,19,21,37,38,35,36,40,42,39,41/E:(4,5)(12,13)(22,23)(24,25)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;d7s9;d8s13;d10s14;d11s12;;d17;s15;s18;;;;;s23;s24;s16;s22;s27s28;;s30;s30;s31;s21s32;s19s23s24;s21s25s26;s20s33;s22s34;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s38;/rC:-1.2718,9.9498,0;-.6493,-5.3815,0;.2203,-4.8763,0;-1.7743,9.0852,0;-.2717,9.9527,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-1.2717,8.2147,0;.2309,9.0822,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;-.2666,8.2088,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;.8674,2.5126,0;1.7334,4.7447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.2334,7.3427,0;1.2334,5.6107,0;.7334,6.4767,0;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;.0014,3.0126,0;2.7334,4.7447,0;-1.5218,10.3828,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.2743,9.0859,0;-.0224,10.3861,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-1.523,7.7824,0;.7309,9.0837,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.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;-.1996,7.0927,0;.6664,7.5927,0;1.6664,5.8607,0;.8004,5.3607,0;.3004,6.2267,0;1.1664,6.7267,0;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	CHEMBL5198422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198422.sdf