CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102158_s0 (2322)

Formula C₂₄H₂₆N₂O₄

MW 406.48

InChIKey HYYNRMBADINPGB-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.4862

PSA 95.5

MR 115.132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.86594

PM7_Total_Energy_ev -4853.16773

PM7_Electronic_Energy_ev -39489.70063

PM7_Dipole_Debye 4.52985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 442.4

PM7_COSMO_Volue_cubic_ang 500.88

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -5.4805

PM7_Electronigativity_ev 5.4805

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 3.4921381525404023

OPENEYE_Name (~{E})-3-[4-[[(1~{S})-2-(cyclohexylamino)-2-oxo-1-phenyl-ethyl]carbamoyl]phenyl]prop-2-enoic acid

SMILES c1ccc(cc1)C(C(=O)NC2CCCCC2)NC(=O)c3ccc(cc3)C=CC(=O)O

Canonical_SMILES O=C(c1ccc(cc1)/C=C/C(=O)O)N[C@@H](c1ccccc1)C(=O)NC1CCCCC1

InChI 1/C24H26N2O4/c27-21(28)16-13-17-11-14-19(15-12-17)23(29)26-22(18-7-3-1-4-8-18)24(30)25-20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20,22H,2,5-6,9-10H2,(H,25,30)(H,26,29)(H,27,28)/f/h25-27H

InChI_3D 1S/C24H26N2O4/c27-21(28)16-13-17-11-14-19(15-12-17)23(29)26-22(18-7-3-1-4-8-18)24(30)25-20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20,22H,2,5-6,9-10H2,(H,25,30)(H,26,29)(H,27,28)/b16-13+/t22-/m0/s1

AuxInfo 1/1/N:1,18,2,3,19,20,8,9,21,22,4,5,13,6,7,14,10,12,11,23,16,24,15,17,26,25,28,30,27,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(27,28)/F:1,18,2,3,19,20,8,9,21,22,4,5,13,6,7,14,10,12,11,23,16,24,15,17,26,25,30,28,27,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s11;s14;;;s18;s18;s19;s20;s21s22;s12s17;s15s24;s17s23;d15;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.0129,3.7589,0;-4.0129,5.4939,0;-3.0077,3.7589,0;-3.0077,5.4939,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5104,4.6264,0;-2.5,4.6264,0;0,2.0104,0;-5.5104,4.6264,0;-6.0104,5.4925,0;-1.5,4.6264,0;-7.0104,5.4925,0;0,4.7604,0;2.1613,8.5479,0;2.5042,7.6085,0;1.1773,8.7264,0;1.8566,6.8398,0;.5297,7.9576,0;.866,7.0104,0;0,3.7604,0;-1,3.7604,0;.866,5.2604,0;-1,5.4925,0;-7.5104,4.6264,0;-.866,5.2604,0;-7.5104,6.3585,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2635,3.3263,0;-4.2635,5.9266,0;-2.759,3.3252,0;-2.759,5.9277,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7604,4.1934,0;-5.7604,5.9255,0;2.1628,9.0479,0;2.6538,8.6342,0;2.9372,7.8585,0;2.8252,7.2252,0;.7451,8.9776,0;1.3502,9.1955,0;2.2896,6.5898,0;1.6865,6.3696,0;.0952,7.7102,0;.2098,8.3419,0;.3733,6.9255,0;.5,3.7604,0;-1.25,3.3274,0;1.299,5.0104,0;-8.0104,6.3585,0;

Duplicates CHEMBL102158_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102158_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102158_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102158_s0.sdf

Formula	C₂₄H₂₆N₂O₄
MW	406.48
InChIKey	HYYNRMBADINPGB-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.4862
PSA	95.5
MR	115.132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.86594
PM7_Total_Energy_ev	-4853.16773
PM7_Electronic_Energy_ev	-39489.70063
PM7_Dipole_Debye	4.52985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	442.4
PM7_COSMO_Volue_cubic_ang	500.88
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-5.4805
PM7_Electronigativity_ev	5.4805
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	3.4921381525404023
OPENEYE_Name	(~{E})-3-[4-[[(1~{S})-2-(cyclohexylamino)-2-oxo-1-phenyl-ethyl]carbamoyl]phenyl]prop-2-enoic acid
SMILES	c1ccc(cc1)C(C(=O)NC2CCCCC2)NC(=O)c3ccc(cc3)C=CC(=O)O
Canonical_SMILES	O=C(c1ccc(cc1)/C=C/C(=O)O)N[C@@H](c1ccccc1)C(=O)NC1CCCCC1
InChI	1/C24H26N2O4/c27-21(28)16-13-17-11-14-19(15-12-17)23(29)26-22(18-7-3-1-4-8-18)24(30)25-20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20,22H,2,5-6,9-10H2,(H,25,30)(H,26,29)(H,27,28)/f/h25-27H
InChI_3D	1S/C24H26N2O4/c27-21(28)16-13-17-11-14-19(15-12-17)23(29)26-22(18-7-3-1-4-8-18)24(30)25-20-9-5-2-6-10-20/h1,3-4,7-8,11-16,20,22H,2,5-6,9-10H2,(H,25,30)(H,26,29)(H,27,28)/b16-13+/t22-/m0/s1
AuxInfo	1/1/N:1,18,2,3,19,20,8,9,21,22,4,5,13,6,7,14,10,12,11,23,16,24,15,17,26,25,28,30,27,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(27,28)/F:1,18,2,3,19,20,8,9,21,22,4,5,13,6,7,14,10,12,11,23,16,24,15,17,26,25,30,28,27,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s11;s14;;;s18;s18;s19;s20;s21s22;s12s17;s15s24;s17s23;d15;d16;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.0129,3.7589,0;-4.0129,5.4939,0;-3.0077,3.7589,0;-3.0077,5.4939,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5104,4.6264,0;-2.5,4.6264,0;0,2.0104,0;-5.5104,4.6264,0;-6.0104,5.4925,0;-1.5,4.6264,0;-7.0104,5.4925,0;0,4.7604,0;2.1613,8.5479,0;2.5042,7.6085,0;1.1773,8.7264,0;1.8566,6.8398,0;.5297,7.9576,0;.866,7.0104,0;0,3.7604,0;-1,3.7604,0;.866,5.2604,0;-1,5.4925,0;-7.5104,4.6264,0;-.866,5.2604,0;-7.5104,6.3585,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2635,3.3263,0;-4.2635,5.9266,0;-2.759,3.3252,0;-2.759,5.9277,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7604,4.1934,0;-5.7604,5.9255,0;2.1628,9.0479,0;2.6538,8.6342,0;2.9372,7.8585,0;2.8252,7.2252,0;.7451,8.9776,0;1.3502,9.1955,0;2.2896,6.5898,0;1.6865,6.3696,0;.0952,7.7102,0;.2098,8.3419,0;.3733,6.9255,0;.5,3.7604,0;-1.25,3.3274,0;1.299,5.0104,0;-8.0104,6.3585,0;
Duplicates	CHEMBL102158_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102158_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102158_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102158_s0.sdf