CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199094 (2542040)

Formula C₂₃H₂₉N₃O₄

MW 411.5

InChIKey VKZJZVJWYAHDMG-CHHPPJJSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.6953

PSA 104.37

MR 117.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.27802

PM7_Total_Energy_ev -4956.14234

PM7_Electronic_Energy_ev -44667.90587

PM7_Dipole_Debye 9.06189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 414.67

PM7_COSMO_Volue_cubic_ang 523.38

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 3.261453482990049

OPENEYE_Name (2~{S})-3-cyclopropyl-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide

SMILES c1ccc(cc1)C=CC(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC3CC3

Canonical_SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CC1CC1

InChI 1/C23H29N3O4/c27-15-19(14-18-7-4-12-24-22(18)29)25-23(30)20(13-17-8-9-17)26-21(28)11-10-16-5-2-1-3-6-16/h1-3,5-6,10-11,15,17-20H,4,7-9,12-14H2,(H,24,29)(H,25,30)(H,26,28)/f/h24-26H

InChI_3D 1S/C23H29N3O4/c27-15-19(14-18-7-4-12-24-22(18)29)25-23(30)20(13-17-8-9-17)26-21(28)11-10-16-5-2-1-3-6-16/h1-3,5-6,10-11,15,17-20H,4,7-9,12-14H2,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,13,4,5,14,15,16,8,9,17,21,20,10,6,19,18,22,23,11,7,12,24,26,25,28,29,27,30/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;;s9;;;s13;;s15;s13;s7s14;s15s16;s18;s19;s10s20;s12s21;s7s17;s11s23;s12s22;d7;d10;d11;d12;s1;s2;s3;s4;s5;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;/rC:-5.5127,-9.7966,0;-4.5277,-9.6239,0;-6.1592,-9.0337,0;-4.1857,-8.6787,0;-5.8172,-8.0884,0;-4.8287,-7.9061,0;-.8675,1.5027,0;-4.4885,-6.9658,0;-3.5041,-6.7902,0;-2.7434,-1.7483,0;-3.1639,-5.8499,0;-1.499,-3.7936,0;.8675,.4975,0;;.5754,-6.6566,0;1.5146,-6.3132,0;.8675,1.5027,0;-.8675,.4975,0;.7468,-5.6695,0;-1.4629,-1.1481,0;-.8988,-5.0742,0;-1.8031,-2.0885,0;-1.8392,-4.734,0;0,2.0104,0;-2.1794,-5.6743,0;-2.1433,-3.0288,0;-1.735,2.0001,0;-2.919,-.7638,0;-3.8081,-5.0851,0;-.5145,-3.6181,0;-5.6828,-10.2668,0;-4.2061,-10.0068,0;-6.6513,-9.1222,0;-3.6932,-8.5924,0;-6.1405,-7.707,0;-4.8107,-6.5834,0;-3.1819,-7.1726,0;-3.1258,-2.0704,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;.6632,-7.1489,0;.0754,-6.6578,0;1.8973,-5.9914,0;1.7651,-6.7459,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;.9963,-5.2362,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.0689,-5.5444,0;-.7287,-4.604,0;-1.3329,-2.2586,0;-2.3094,-4.5639,0;0,2.5104,0;-1.8573,-6.0567,0;-2.6355,-3.1166,0;

Duplicates CHEMBL5199094

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199094.sdf

Formula	C₂₃H₂₉N₃O₄
MW	411.5
InChIKey	VKZJZVJWYAHDMG-CHHPPJJSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.6953
PSA	104.37
MR	117.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.27802
PM7_Total_Energy_ev	-4956.14234
PM7_Electronic_Energy_ev	-44667.90587
PM7_Dipole_Debye	9.06189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	414.67
PM7_COSMO_Volue_cubic_ang	523.38
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	3.261453482990049
OPENEYE_Name	(2~{S})-3-cyclopropyl-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
SMILES	c1ccc(cc1)C=CC(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC3CC3
Canonical_SMILES	O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CC1CC1
InChI	1/C23H29N3O4/c27-15-19(14-18-7-4-12-24-22(18)29)25-23(30)20(13-17-8-9-17)26-21(28)11-10-16-5-2-1-3-6-16/h1-3,5-6,10-11,15,17-20H,4,7-9,12-14H2,(H,24,29)(H,25,30)(H,26,28)/f/h24-26H
InChI_3D	1S/C23H29N3O4/c27-15-19(14-18-7-4-12-24-22(18)29)25-23(30)20(13-17-8-9-17)26-21(28)11-10-16-5-2-1-3-6-16/h1-3,5-6,10-11,15,17-20H,4,7-9,12-14H2,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,13,4,5,14,15,16,8,9,17,21,20,10,6,19,18,22,23,11,7,12,24,26,25,28,29,27,30/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;;s9;;;s13;;s15;s13;s7s14;s15s16;s18;s19;s10s20;s12s21;s7s17;s11s23;s12s22;d7;d10;d11;d12;s1;s2;s3;s4;s5;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;/rC:-5.5127,-9.7966,0;-4.5277,-9.6239,0;-6.1592,-9.0337,0;-4.1857,-8.6787,0;-5.8172,-8.0884,0;-4.8287,-7.9061,0;-.8675,1.5027,0;-4.4885,-6.9658,0;-3.5041,-6.7902,0;-2.7434,-1.7483,0;-3.1639,-5.8499,0;-1.499,-3.7936,0;.8675,.4975,0;;.5754,-6.6566,0;1.5146,-6.3132,0;.8675,1.5027,0;-.8675,.4975,0;.7468,-5.6695,0;-1.4629,-1.1481,0;-.8988,-5.0742,0;-1.8031,-2.0885,0;-1.8392,-4.734,0;0,2.0104,0;-2.1794,-5.6743,0;-2.1433,-3.0288,0;-1.735,2.0001,0;-2.919,-.7638,0;-3.8081,-5.0851,0;-.5145,-3.6181,0;-5.6828,-10.2668,0;-4.2061,-10.0068,0;-6.6513,-9.1222,0;-3.6932,-8.5924,0;-6.1405,-7.707,0;-4.8107,-6.5834,0;-3.1819,-7.1726,0;-3.1258,-2.0704,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;.6632,-7.1489,0;.0754,-6.6578,0;1.8973,-5.9914,0;1.7651,-6.7459,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;.9963,-5.2362,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.0689,-5.5444,0;-.7287,-4.604,0;-1.3329,-2.2586,0;-2.3094,-4.5639,0;0,2.5104,0;-1.8573,-6.0567,0;-2.6355,-3.1166,0;
Duplicates	CHEMBL5199094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199094.sdf