CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197203_t1 (2540063)

Formula C₂₇H₂₅N₃O₅

MW 471.51

InChIKey MBUXRPRHTHJGSV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.1935

PSA 114.26

MR 131.712

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.71904

PM7_Total_Energy_ev -5686.27822

PM7_Electronic_Energy_ev -52335.4095

PM7_Dipole_Debye 2.06635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -2.284

PM7_COSMO_Area_square_ang 447.07

PM7_COSMO_Volue_cubic_ang 577.22

PM7_Electron_Affinity_ev 2.284

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 6.421

PM7_Global_Hardness_ev 3.2105

PM7_Global_Softness_ev 0.3114779629341224

PM7_Chemical_Potential_ev -5.4945

PM7_Electronigativity_ev 5.4945

PM7_Back_Donation_Energy_ev -0.802625

PM7_Electrophilicity_ev 4.701686692104033

OPENEYE_Name methyl 4-[(~{E})-[(~{E})-3-[2-[[(1~{R})-1-(1-naphthyl)ethyl]carbamoyl]phenyl]prop-2-enoyl]azo]-4-oxo-butanoate

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)c3ccccc3C=CC(=O)N=NC(=O)CCC(=O)OC

Canonical_SMILES COC(=O)CCC(=O)/N=N/C(=O)/C=C/c1ccccc1C(=O)N[C@@H](c1cccc2c1cccc2)C

InChI 1/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-15,18H,16-17H2,1-2H3,(H,28,34)/f/h28H

InChI_3D 1S/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-15,18H,16-17H2,1-2H3,(H,28,34)/b15-14+,30-29+/t18-/m1/s1

AuxInfo 1/1/N:25,26,1,3,2,4,5,6,9,8,7,10,11,17,18,19,20,27,12,14,16,13,15,22,23,24,21,28,29,30,32,33,34,31,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;w17;;s19;s15;s18;s19;s20;;;s16s25;s21s27;s22;s23w29;d21;d22;d23;d24;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;0,1.0057,0;7.1046,4.1405,0;6.6094,3.2716,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.6048,5.0066,0;5.6042,3.269,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;5.5996,5.0039,0;5.0942,4.1351,0;2.6012,1.5124,0;5.0998,5.8701,0;5.6001,6.736,0;6.601,10.1998,0;7.601,10.1995,0;4.0942,4.1324,0;5.1003,7.6022,0;5.601,10.2001,0;8.601,10.1993,0;2.5939,4.2624,0;10.1013,11.0649,0;2.5965,3.2624,0;3.5965,3.2651,0;5.6005,8.468,0;5.1008,9.3342,0;3.5919,4.9971,0;4.1003,7.6024,0;5.1013,11.0663,0;9.1008,9.3331,0;9.1013,11.0651,0;-.4327,-.2506,0;-.4337,1.2544,0;7.6046,4.1418,0;6.8612,2.8397,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.8542,5.44,0;5.3567,2.8345,0;3.9064,1.258,0;4.5998,5.8703,0;6.1001,6.7359,0;6.6009,9.6998,0;6.6012,10.6998,0;7.6012,10.6995,0;7.6009,9.6995,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;10.1014,11.5649,0;10.1011,10.5649,0;10.6013,11.0647,0;2.0965,3.2611,0;3.8477,2.8327,0;

Duplicates CHEMBL5197203_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t1.sdf

Formula	C₂₇H₂₅N₃O₅
MW	471.51
InChIKey	MBUXRPRHTHJGSV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.1935
PSA	114.26
MR	131.712
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.71904
PM7_Total_Energy_ev	-5686.27822
PM7_Electronic_Energy_ev	-52335.4095
PM7_Dipole_Debye	2.06635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-2.284
PM7_COSMO_Area_square_ang	447.07
PM7_COSMO_Volue_cubic_ang	577.22
PM7_Electron_Affinity_ev	2.284
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	6.421
PM7_Global_Hardness_ev	3.2105
PM7_Global_Softness_ev	0.3114779629341224
PM7_Chemical_Potential_ev	-5.4945
PM7_Electronigativity_ev	5.4945
PM7_Back_Donation_Energy_ev	-0.802625
PM7_Electrophilicity_ev	4.701686692104033
OPENEYE_Name	methyl 4-[(~{E})-[(~{E})-3-[2-[[(1~{R})-1-(1-naphthyl)ethyl]carbamoyl]phenyl]prop-2-enoyl]azo]-4-oxo-butanoate
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)c3ccccc3C=CC(=O)N=NC(=O)CCC(=O)OC
Canonical_SMILES	COC(=O)CCC(=O)/N=N/C(=O)/C=C/c1ccccc1C(=O)N[C@@H](c1cccc2c1cccc2)C
InChI	1/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-15,18H,16-17H2,1-2H3,(H,28,34)/f/h28H
InChI_3D	1S/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-15,18H,16-17H2,1-2H3,(H,28,34)/b15-14+,30-29+/t18-/m1/s1
AuxInfo	1/1/N:25,26,1,3,2,4,5,6,9,8,7,10,11,17,18,19,20,27,12,14,16,13,15,22,23,24,21,28,29,30,32,33,34,31,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;w17;;s19;s15;s18;s19;s20;;;s16s25;s21s27;s22;s23w29;d21;d22;d23;d24;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;0,1.0057,0;7.1046,4.1405,0;6.6094,3.2716,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.6048,5.0066,0;5.6042,3.269,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;5.5996,5.0039,0;5.0942,4.1351,0;2.6012,1.5124,0;5.0998,5.8701,0;5.6001,6.736,0;6.601,10.1998,0;7.601,10.1995,0;4.0942,4.1324,0;5.1003,7.6022,0;5.601,10.2001,0;8.601,10.1993,0;2.5939,4.2624,0;10.1013,11.0649,0;2.5965,3.2624,0;3.5965,3.2651,0;5.6005,8.468,0;5.1008,9.3342,0;3.5919,4.9971,0;4.1003,7.6024,0;5.1013,11.0663,0;9.1008,9.3331,0;9.1013,11.0651,0;-.4327,-.2506,0;-.4337,1.2544,0;7.6046,4.1418,0;6.8612,2.8397,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.8542,5.44,0;5.3567,2.8345,0;3.9064,1.258,0;4.5998,5.8703,0;6.1001,6.7359,0;6.6009,9.6998,0;6.6012,10.6998,0;7.6012,10.6995,0;7.6009,9.6995,0;3.0939,4.2637,0;2.0939,4.2611,0;2.5925,4.7624,0;10.1014,11.5649,0;10.1011,10.5649,0;10.6013,11.0647,0;2.0965,3.2611,0;3.8477,2.8327,0;
Duplicates	CHEMBL5197203_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t1.sdf