CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198521 (2541442)

Formula C₃₁H₃₄N₄O₄

MW 526.63

InChIKey HPHBDSFXEBBZEY-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

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 1

XLogP3 0

XLogP 3.54

logP 4.0529

PSA 98.82

MR 158.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.18408

PM7_Total_Energy_ev -6192.52189

PM7_Electronic_Energy_ev -60431.37305

PM7_Dipole_Debye 4.05038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 547.56

PM7_COSMO_Volue_cubic_ang 657.99

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.3357027309593206

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

SMILES c1ccc(cc1)C(=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)c1ccccc1

InChI 1/C31H34N4O4/c1-2-28(36)32-18-9-8-17-27(33-29(37)24-12-4-3-5-13-24)31(39)35-21-19-34(20-22-35)30(38)26-16-10-14-23-11-6-7-15-25(23)26/h2-7,10-16,27H,1,8-9,17-22H2,(H,32,36)(H,33,37)/f/h32-33H

InChI_3D 1S/C31H34N4O4/c1-2-28(36)32-18-9-8-17-27(33-29(37)24-12-4-3-5-13-24)31(39)35-21-19-34(20-22-35)30(38)26-16-10-14-23-11-6-7-15-25(23)26/h2-7,10-16,27H,1,8-9,17-22H2,(H,32,36)(H,33,37)/t27-/m0/s1

AuxInfo 1/1/N:17,18,1,4,5,2,3,27,28,6,7,10,11,9,8,12,29,30,23,24,25,26,13,15,14,16,31,21,20,19,22,35,34,32,33,38,37,36,39/E:(4,5)(12,13)(19,20)(21,22)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;d17;s16;s15;s18;;;;s23;s24;;s27;s27;s28;s22s29;s19s23s24;s22s25s26;s20s31;s21s30;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;s34;s35;/rC:.2282,7.3517,0;-.6493,-5.3815,0;.2203,-4.8763,0;-.2743,6.4871,0;1.2283,7.3546,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;.2283,5.6166,0;1.7309,6.4841,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;1.2334,5.6107,0;-.6481,-2.3726,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;1.7334,4.7447,0;4.0995,-.8175,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;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;1.2334,3.8786,0;4.5995,.0485,0;1.7334,-1.9976,0;2.7334,4.7447,0;3.0995,-.8175,0;.0014,3.0126,0;-.0218,7.7847,0;-.6487,-5.8815,0;.6533,-5.1264,0;-.7743,6.4879,0;1.4776,7.788,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-.023,5.1843,0;2.2309,6.4856,0;-1.5237,-1.3718,0;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;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;.7334,3.8786,0;5.0995,.0485,0;

Duplicates CHEMBL5198521

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198521.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198521.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198521.sdf

Formula	C₃₁H₃₄N₄O₄
MW	526.63
InChIKey	HPHBDSFXEBBZEY-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
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	1
XLogP3	0
XLogP	3.54
logP	4.0529
PSA	98.82
MR	158.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.18408
PM7_Total_Energy_ev	-6192.52189
PM7_Electronic_Energy_ev	-60431.37305
PM7_Dipole_Debye	4.05038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	547.56
PM7_COSMO_Volue_cubic_ang	657.99
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.3357027309593206
OPENEYE_Name	~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
SMILES	c1ccc(cc1)C(=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)c1ccccc1
InChI	1/C31H34N4O4/c1-2-28(36)32-18-9-8-17-27(33-29(37)24-12-4-3-5-13-24)31(39)35-21-19-34(20-22-35)30(38)26-16-10-14-23-11-6-7-15-25(23)26/h2-7,10-16,27H,1,8-9,17-22H2,(H,32,36)(H,33,37)/f/h32-33H
InChI_3D	1S/C31H34N4O4/c1-2-28(36)32-18-9-8-17-27(33-29(37)24-12-4-3-5-13-24)31(39)35-21-19-34(20-22-35)30(38)26-16-10-14-23-11-6-7-15-25(23)26/h2-7,10-16,27H,1,8-9,17-22H2,(H,32,36)(H,33,37)/t27-/m0/s1
AuxInfo	1/1/N:17,18,1,4,5,2,3,27,28,6,7,10,11,9,8,12,29,30,23,24,25,26,13,15,14,16,31,21,20,19,22,35,34,32,33,38,37,36,39/E:(4,5)(12,13)(19,20)(21,22)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;d17;s16;s15;s18;;;;s23;s24;;s27;s27;s28;s22s29;s19s23s24;s22s25s26;s20s31;s21s30;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;s34;s35;/rC:.2282,7.3517,0;-.6493,-5.3815,0;.2203,-4.8763,0;-.2743,6.4871,0;1.2283,7.3546,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;.2283,5.6166,0;1.7309,6.4841,0;-1.5225,-1.8717,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;1.2334,5.6107,0;-.6481,-2.3726,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;1.7334,4.7447,0;4.0995,-.8175,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;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;1.2334,3.8786,0;4.5995,.0485,0;1.7334,-1.9976,0;2.7334,4.7447,0;3.0995,-.8175,0;.0014,3.0126,0;-.0218,7.7847,0;-.6487,-5.8815,0;.6533,-5.1264,0;-.7743,6.4879,0;1.4776,7.788,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-.023,5.1843,0;2.2309,6.4856,0;-1.5237,-1.3718,0;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;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;.7334,3.8786,0;5.0995,.0485,0;
Duplicates	CHEMBL5198521
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198521.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198521.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198521.sdf