CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185184 (2526946)

Formula C₂₉H₃₄N₆O₄

MW 530.63

InChIKey DDXGNUQQXISOJG-WUSLAWIHNA-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 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.83

logP 2.7864

PSA 116.64

MR 155.626

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.13326

PM7_Total_Energy_ev -6318.90406

PM7_Electronic_Energy_ev -61741.2155

PM7_Dipole_Debye 8.14902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 548.72

PM7_COSMO_Volue_cubic_ang 645.35

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.3617602648586997

OPENEYE_Name 3-methyl-~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]imidazole-4-carboxamide

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4cncn4C

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1cncn1C

InChI 1/C29H34N6O4/c1-3-26(36)31-14-7-6-13-24(32-27(37)25-19-30-20-33(25)2)29(39)35-17-15-34(16-18-35)28(38)23-12-8-10-21-9-4-5-11-22(21)23/h3-5,8-12,19-20,24H,1,6-7,13-18H2,2H3,(H,31,36)(H,32,37)/f/h31-32H

InChI_3D 1S/C29H34N6O4/c1-3-26(36)31-14-7-6-13-24(32-27(37)25-19-30-20-33(25)2)29(39)35-17-15-34(16-18-35)28(38)23-12-8-10-21-9-4-5-11-22(21)23/h3-5,8-12,19-20,24H,1,6-7,13-18H2,2H3,(H,31,36)(H,32,37)/t24-/m0/s1

AuxInfo 1/1/N:14,24,15,1,2,25,26,3,4,6,5,7,27,28,20,21,22,23,8,9,10,11,12,29,13,18,17,16,19,30,35,34,31,32,33,38,37,36,39/E:(15,16)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;;d14;s12;s13;s15;;;;s20;s21;;;s25;s25;s26;s19s27;s8d9;s9s13s24;s16s20s21;s19s22s23;s17s29;s18s28;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s35;/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;-1.2614,4.8462,0;-.6039,6.3287,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;-.2666,4.7447,0;8.6616,5.0126,0;7.7956,5.5126,0;.8674,-1.4976,0;.2334,3.8786,0;6.9296,5.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.1214,5.864,0;3.4655,4.0126,0;4.3315,4.5126,0;2.5995,3.5126,0;5.1975,5.0126,0;1.7334,3.0126,0;-1.47,5.8256,0;.143,5.6572,0;.8674,-.4976,0;.8674,1.5126,0;1.2334,3.8786,0;6.0636,5.5126,0;1.7334,-1.9976,0;-.2666,3.0126,0;6.9296,4.0126,0;.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;-1.5954,4.474,0;-.5525,6.8261,0;9.0946,5.2626,0;8.6616,4.5126,0;7.7956,6.0126,0;-.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;1.2248,5.3748,0;1.018,6.3532,0;1.6106,5.9674,0;3.7155,3.5796,0;3.2155,4.4456,0;4.0815,4.9456,0;4.5815,4.0796,0;2.8495,3.0796,0;2.3495,3.9456,0;4.9475,5.4456,0;5.4475,4.5796,0;1.9834,2.5796,0;1.4834,4.3116,0;6.0636,6.0126,0;

Duplicates CHEMBL5185184

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185184.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185184.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185184.sdf

Formula	C₂₉H₃₄N₆O₄
MW	530.63
InChIKey	DDXGNUQQXISOJG-WUSLAWIHNA-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	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.83
logP	2.7864
PSA	116.64
MR	155.626
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.13326
PM7_Total_Energy_ev	-6318.90406
PM7_Electronic_Energy_ev	-61741.2155
PM7_Dipole_Debye	8.14902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	548.72
PM7_COSMO_Volue_cubic_ang	645.35
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.3617602648586997
OPENEYE_Name	3-methyl-~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]imidazole-4-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4cncn4C
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1cncn1C
InChI	1/C29H34N6O4/c1-3-26(36)31-14-7-6-13-24(32-27(37)25-19-30-20-33(25)2)29(39)35-17-15-34(16-18-35)28(38)23-12-8-10-21-9-4-5-11-22(21)23/h3-5,8-12,19-20,24H,1,6-7,13-18H2,2H3,(H,31,36)(H,32,37)/f/h31-32H
InChI_3D	1S/C29H34N6O4/c1-3-26(36)31-14-7-6-13-24(32-27(37)25-19-30-20-33(25)2)29(39)35-17-15-34(16-18-35)28(38)23-12-8-10-21-9-4-5-11-22(21)23/h3-5,8-12,19-20,24H,1,6-7,13-18H2,2H3,(H,31,36)(H,32,37)/t24-/m0/s1
AuxInfo	1/1/N:14,24,15,1,2,25,26,3,4,6,5,7,27,28,20,21,22,23,8,9,10,11,12,29,13,18,17,16,19,30,35,34,31,32,33,38,37,36,39/E:(15,16)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;;d14;s12;s13;s15;;;;s20;s21;;;s25;s25;s26;s19s27;s8d9;s9s13s24;s16s20s21;s19s22s23;s17s29;s18s28;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s35;/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;-1.2614,4.8462,0;-.6039,6.3287,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;-.2666,4.7447,0;8.6616,5.0126,0;7.7956,5.5126,0;.8674,-1.4976,0;.2334,3.8786,0;6.9296,5.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.1214,5.864,0;3.4655,4.0126,0;4.3315,4.5126,0;2.5995,3.5126,0;5.1975,5.0126,0;1.7334,3.0126,0;-1.47,5.8256,0;.143,5.6572,0;.8674,-.4976,0;.8674,1.5126,0;1.2334,3.8786,0;6.0636,5.5126,0;1.7334,-1.9976,0;-.2666,3.0126,0;6.9296,4.0126,0;.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;-1.5954,4.474,0;-.5525,6.8261,0;9.0946,5.2626,0;8.6616,4.5126,0;7.7956,6.0126,0;-.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;1.2248,5.3748,0;1.018,6.3532,0;1.6106,5.9674,0;3.7155,3.5796,0;3.2155,4.4456,0;4.0815,4.9456,0;4.5815,4.0796,0;2.8495,3.0796,0;2.3495,3.9456,0;4.9475,5.4456,0;5.4475,4.5796,0;1.9834,2.5796,0;1.4834,4.3116,0;6.0636,6.0126,0;
Duplicates	CHEMBL5185184
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185184.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185184.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185184.sdf