CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199338 (2542295)

Formula C₃₀H₃₃N₅O₄

MW 527.62

InChIKey BTUOFIZGMJCRPO-MJHPXVFFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.36

logP 3.4479

PSA 111.71

MR 156.374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.86095

PM7_Total_Energy_ev -6242.1883

PM7_Electronic_Energy_ev -60524.19337

PM7_Dipole_Debye 4.78211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 542.6

PM7_COSMO_Volue_cubic_ang 650.17

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.3879191800785704

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

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4ccncc4

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1ccncc1

InChI 1/C30H33N5O4/c1-2-27(36)32-15-6-5-12-26(33-28(37)23-13-16-31-17-14-23)30(39)35-20-18-34(19-21-35)29(38)25-11-7-9-22-8-3-4-10-24(22)25/h2-4,7-11,13-14,16-17,26H,1,5-6,12,15,18-21H2,(H,32,36)(H,33,37)/f/h32-33H

InChI_3D 1S/C30H33N5O4/c1-2-27(36)32-15-6-5-12-26(33-28(37)23-13-16-31-17-14-23)30(39)35-20-18-34(19-21-35)29(38)25-11-7-9-22-8-3-4-10-24(22)25/h2-4,7-11,13-14,16-17,26H,1,5-6,12,15,18-21H2,(H,32,36)(H,33,37)/t26-/m0/s1

AuxInfo 1/1/N:16,17,1,2,26,27,3,4,6,5,7,28,8,9,29,10,11,22,23,24,25,12,15,13,14,30,20,19,18,21,31,35,34,32,33,38,37,36,39/E:(13,14)(16,17)(18,19)(20,21)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;d7s13;s8d9;;d16;s14;s15;s17;;;;s22;s23;;s26;s26;s27;s21s28;s10d11;s18s22s23;s21s24s25;s19s30;s20s29;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:7.1266,-8.5782,0;6.1209,-8.5755,0;7.1337,-5.1034,0;7.6267,-7.7116,0;5.6154,-7.7062,0;7.6324,-5.9757,0;6.128,-5.102,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.1312,-6.8411,0;6.1255,-6.8397,0;5.6211,-5.9729,0;;-.134,-8.5,0;.7321,-8,0;3.8711,-5.9729,0;0,-1,0;.7321,-7,0;1.866,-2.5,0;3.8735,-4.2423,0;2.3711,-5.1097,0;3.371,-3.3718,0;1.8686,-4.2392,0;-.134,-3.5,0;-.134,-4.5,0;-.134,-2.5,0;-.134,-5.5,0;.866,-2.5,0;0,2.0104,0;3.3711,-5.1069,0;2.366,-3.366,0;.866,-1.5,0;-.134,-6.5,0;3.3711,-6.839,0;-.866,-1.5,0;1.5981,-6.5,0;2.366,-1.634,0;7.376,-9.0115,0;5.871,-9.0085,0;7.3849,-4.6711,0;8.1267,-7.7131,0;5.1154,-7.7049,0;8.1324,-5.9771,0;5.879,-4.6684,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-9,0;-.567,-8.25,0;1.1651,-8.25,0;4.2559,-4.5644,0;4.2568,-3.9212,0;1.9014,-5.2811,0;2.4589,-5.6019,0;3.8411,-3.2017,0;3.286,-2.8791,0;1.4843,-3.9193,0;1.4862,-4.5614,0;.366,-3.5,0;-.634,-3.5,0;-.634,-4.5,0;.366,-4.5,0;-.134,-2,0;-.634,-2.5,0;-.634,-5.5,0;.366,-5.5,0;.866,-3,0;1.299,-1.25,0;-.567,-6.75,0;

Duplicates CHEMBL5199338

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199338.sdf

Formula	C₃₀H₃₃N₅O₄
MW	527.62
InChIKey	BTUOFIZGMJCRPO-MJHPXVFFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.36
logP	3.4479
PSA	111.71
MR	156.374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.86095
PM7_Total_Energy_ev	-6242.1883
PM7_Electronic_Energy_ev	-60524.19337
PM7_Dipole_Debye	4.78211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	542.6
PM7_COSMO_Volue_cubic_ang	650.17
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.3879191800785704
OPENEYE_Name	~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-4-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4ccncc4
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1ccncc1
InChI	1/C30H33N5O4/c1-2-27(36)32-15-6-5-12-26(33-28(37)23-13-16-31-17-14-23)30(39)35-20-18-34(19-21-35)29(38)25-11-7-9-22-8-3-4-10-24(22)25/h2-4,7-11,13-14,16-17,26H,1,5-6,12,15,18-21H2,(H,32,36)(H,33,37)/f/h32-33H
InChI_3D	1S/C30H33N5O4/c1-2-27(36)32-15-6-5-12-26(33-28(37)23-13-16-31-17-14-23)30(39)35-20-18-34(19-21-35)29(38)25-11-7-9-22-8-3-4-10-24(22)25/h2-4,7-11,13-14,16-17,26H,1,5-6,12,15,18-21H2,(H,32,36)(H,33,37)/t26-/m0/s1
AuxInfo	1/1/N:16,17,1,2,26,27,3,4,6,5,7,28,8,9,29,10,11,22,23,24,25,12,15,13,14,30,20,19,18,21,31,35,34,32,33,38,37,36,39/E:(13,14)(16,17)(18,19)(20,21)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;d7s13;s8d9;;d16;s14;s15;s17;;;;s22;s23;;s26;s26;s27;s21s28;s10d11;s18s22s23;s21s24s25;s19s30;s20s29;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;/rC:7.1266,-8.5782,0;6.1209,-8.5755,0;7.1337,-5.1034,0;7.6267,-7.7116,0;5.6154,-7.7062,0;7.6324,-5.9757,0;6.128,-5.102,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.1312,-6.8411,0;6.1255,-6.8397,0;5.6211,-5.9729,0;;-.134,-8.5,0;.7321,-8,0;3.8711,-5.9729,0;0,-1,0;.7321,-7,0;1.866,-2.5,0;3.8735,-4.2423,0;2.3711,-5.1097,0;3.371,-3.3718,0;1.8686,-4.2392,0;-.134,-3.5,0;-.134,-4.5,0;-.134,-2.5,0;-.134,-5.5,0;.866,-2.5,0;0,2.0104,0;3.3711,-5.1069,0;2.366,-3.366,0;.866,-1.5,0;-.134,-6.5,0;3.3711,-6.839,0;-.866,-1.5,0;1.5981,-6.5,0;2.366,-1.634,0;7.376,-9.0115,0;5.871,-9.0085,0;7.3849,-4.6711,0;8.1267,-7.7131,0;5.1154,-7.7049,0;8.1324,-5.9771,0;5.879,-4.6684,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-9,0;-.567,-8.25,0;1.1651,-8.25,0;4.2559,-4.5644,0;4.2568,-3.9212,0;1.9014,-5.2811,0;2.4589,-5.6019,0;3.8411,-3.2017,0;3.286,-2.8791,0;1.4843,-3.9193,0;1.4862,-4.5614,0;.366,-3.5,0;-.634,-3.5,0;-.634,-4.5,0;.366,-4.5,0;-.134,-2,0;-.634,-2.5,0;-.634,-5.5,0;.366,-5.5,0;.866,-3,0;1.299,-1.25,0;-.567,-6.75,0;
Duplicates	CHEMBL5199338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199338.sdf