CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108398_p0 (8978)

Formula C₃₀H₃₅N₃O₆

MW 533.62

InChIKey MMXWRCTYQIIKSU-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 4.7785

PSA 132.14

MR 151.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.04889

PM7_Total_Energy_ev -6486.59435

PM7_Electronic_Energy_ev -58271.27464

PM7_Dipole_Debye 8.74462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 563.03

PM7_COSMO_Volue_cubic_ang 654.82

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.9171328155721588

OPENEYE_Name (2~{S},3~{R})-3-amino-2-hydroxy-~{N}-[2-methyl-4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-5-phenyl-pentanamide

SMILES c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2C)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)O)N

Canonical_SMILES COc1c(OC)cc(cc1OC)/C=C/C(=O)Nc1ccc(c(c1)C)NC(=O)[C@H]([C@@H](CCc1ccccc1)N)O

InChI 1/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/f/h32-33H

InChI_3D 1S/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/b15-11+/t23-,28+/m1/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,27,19,6,28,7,20,10,8,9,13,12,11,14,30,15,16,17,21,29,18,22,31,32,33,34,36,35,37,38,39/E:(2,3)(6,7)(8,9)(17,18)(25,26)(37,38)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8s9;d4s5;s10;s6d10;s7d13;s8;d9;d16s17;s11;w19;s20;;s13;;;;s12;s27;s22;s28s29;s30;s14s21;s15s22;d21;d22;s29;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,10.0233,0;-.0015,9.0181,0;4.9782,13.1483,0;4.1107,11.6458,0;1.7335,10.0233,0;4.1136,12.6458,0;0,2.0104,0;1.7335,9.0181,0;.866,10.5208,0;.866,8.5104,0;5.8487,12.6457,0;4.9812,11.1432,0;5.8547,11.6406,0;2.5981,13.5208,0;1.732,13.0208,0;1.732,12.0208,0;0,7.0104,0;2.601,8.5207,0;6.7103,14.1483,0;5.8428,9.6406,0;7.5867,11.6406,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;1,5.0104,0;.866,11.5208,0;.866,7.5104,0;2.5981,11.5208,0;-.866,7.5104,0;-1,6.0104,0;6.7133,13.1483,0;4.9783,10.1432,0;6.7207,11.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,10.2739,0;-.4352,8.7694,0;4.9775,13.6483,0;3.6773,11.3964,0;2.1662,10.2739,0;2.5981,14.0208,0;1.299,13.2708,0;2.3523,8.0869,0;2.8497,8.9544,0;3.0348,8.2719,0;6.2103,14.1468,0;7.2103,14.1498,0;6.7089,14.6483,0;6.0941,10.0729,0;5.5916,9.2084,0;6.2751,9.3893,0;7.3367,12.0736,0;7.8367,11.2076,0;8.0197,11.8906,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,6.0104,0;-.5,5.0104,0;1.25,4.5774,0;1.25,5.4434,0;.433,11.7708,0;1.299,7.2604,0;-1.25,6.4434,0;

Duplicates CHEMBL108398_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p0.sdf

Formula	C₃₀H₃₅N₃O₆
MW	533.62
InChIKey	MMXWRCTYQIIKSU-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	4.7785
PSA	132.14
MR	151.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.04889
PM7_Total_Energy_ev	-6486.59435
PM7_Electronic_Energy_ev	-58271.27464
PM7_Dipole_Debye	8.74462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	563.03
PM7_COSMO_Volue_cubic_ang	654.82
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.9171328155721588
OPENEYE_Name	(2~{S},3~{R})-3-amino-2-hydroxy-~{N}-[2-methyl-4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-5-phenyl-pentanamide
SMILES	c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2C)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)O)N
Canonical_SMILES	COc1c(OC)cc(cc1OC)/C=C/C(=O)Nc1ccc(c(c1)C)NC(=O)[C@H]([C@@H](CCc1ccccc1)N)O
InChI	1/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/f/h32-33H
InChI_3D	1S/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/b15-11+/t23-,28+/m1/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,27,19,6,28,7,20,10,8,9,13,12,11,14,30,15,16,17,21,29,18,22,31,32,33,34,36,35,37,38,39/E:(2,3)(6,7)(8,9)(17,18)(25,26)(37,38)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8s9;d4s5;s10;s6d10;s7d13;s8;d9;d16s17;s11;w19;s20;;s13;;;;s12;s27;s22;s28s29;s30;s14s21;s15s22;d21;d22;s29;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,10.0233,0;-.0015,9.0181,0;4.9782,13.1483,0;4.1107,11.6458,0;1.7335,10.0233,0;4.1136,12.6458,0;0,2.0104,0;1.7335,9.0181,0;.866,10.5208,0;.866,8.5104,0;5.8487,12.6457,0;4.9812,11.1432,0;5.8547,11.6406,0;2.5981,13.5208,0;1.732,13.0208,0;1.732,12.0208,0;0,7.0104,0;2.601,8.5207,0;6.7103,14.1483,0;5.8428,9.6406,0;7.5867,11.6406,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;1,5.0104,0;.866,11.5208,0;.866,7.5104,0;2.5981,11.5208,0;-.866,7.5104,0;-1,6.0104,0;6.7133,13.1483,0;4.9783,10.1432,0;6.7207,11.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,10.2739,0;-.4352,8.7694,0;4.9775,13.6483,0;3.6773,11.3964,0;2.1662,10.2739,0;2.5981,14.0208,0;1.299,13.2708,0;2.3523,8.0869,0;2.8497,8.9544,0;3.0348,8.2719,0;6.2103,14.1468,0;7.2103,14.1498,0;6.7089,14.6483,0;6.0941,10.0729,0;5.5916,9.2084,0;6.2751,9.3893,0;7.3367,12.0736,0;7.8367,11.2076,0;8.0197,11.8906,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,6.0104,0;-.5,5.0104,0;1.25,4.5774,0;1.25,5.4434,0;.433,11.7708,0;1.299,7.2604,0;-1.25,6.4434,0;
Duplicates	CHEMBL108398_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p0.sdf