CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187972_p7 (2529912)

Formula C₂₈H₃₆N₂O₅

MW 480.6

InChIKey YENUFZKWQXXAKU-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.6783

PSA 101.47

MR 137.964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.31499

PM7_Total_Energy_ev -5772.36868

PM7_Electronic_Energy_ev -54755.95609

PM7_Dipole_Debye 21.49514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.731

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 508.84

PM7_COSMO_Volue_cubic_ang 607.43

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 7.731

PM7_Energy_Gap_ev 6.384

PM7_Global_Hardness_ev 3.192

PM7_Global_Softness_ev 0.3132832080200501

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -0.798

PM7_Electrophilicity_ev 3.2272119360902254

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(3-methoxy-4-phenyl-phenyl)methylammonio]cyclohexene-1-carboxylate

SMILES c1ccc(cc1)c2ccc(cc2OC)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(c(c1)OC)c1ccccc1)C(=O)O)CC

InChI 1/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h29-30H

InChI_3D 1S/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/p+1/t24-,26+,27+/m0/s1

AuxInfo 1/1/N:22,23,21,24,26,27,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s26s27;s16s20;s19s25;d15;d16;s15;s12s24;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;-1.2483,10.3142,0;-.2615,10.4767,0;.0883,11.4135,0;-2.4996,6.7341,0;.3771,9.7072,0;-1.5999,9.3725,0;.0254,8.7655,0;-.9648,8.5934,0;-3.3708,6.243,0;-5.0432,11.4081,0;-4.3394,8.6686,0;-2.604,3.5155,0;.0133,6.0155,0;-4.1824,10.8992,0;-3.8305,9.5294,0;-3.3216,10.3903,0;-2.4893,7.734,0;.0177,7.0155,0;-.5481,12.1849,0;-1.6388,6.2252,0;1.0745,11.579,0;-1.7395,3.013,0;-2.4607,9.8814,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;-1.5659,10.7003,0;.8083,9.454,0;.7009,10.0881,0;-1.926,8.9934,0;.5173,8.6755,0;-.7968,8.1224,0;-3.1252,5.8075,0;-3.6163,6.6786,0;-3.8063,5.9975,0;-4.7888,11.8385,0;-5.2977,10.9776,0;-5.4736,11.6625,0;-4.7698,8.9231,0;-3.9089,8.4142,0;-4.5938,8.2382,0;-2.3527,3.9478,0;-2.8553,3.0832,0;-3.0363,3.7668,0;.5133,6.0133,0;-.4866,6.0177,0;-4.4368,10.4687,0;-3.928,11.3296,0;-3.4001,9.275,0;-4.2609,9.7839,0;-3.0671,10.8207,0;-2.9197,7.9885,0;-.4822,7.0177,0;.5177,7.0133,0;

Duplicates CHEMBL5187972_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p7.sdf

Formula	C₂₈H₃₆N₂O₅
MW	480.6
InChIKey	YENUFZKWQXXAKU-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.6783
PSA	101.47
MR	137.964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.31499
PM7_Total_Energy_ev	-5772.36868
PM7_Electronic_Energy_ev	-54755.95609
PM7_Dipole_Debye	21.49514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.731
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	508.84
PM7_COSMO_Volue_cubic_ang	607.43
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	7.731
PM7_Energy_Gap_ev	6.384
PM7_Global_Hardness_ev	3.192
PM7_Global_Softness_ev	0.3132832080200501
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-0.798
PM7_Electrophilicity_ev	3.2272119360902254
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(3-methoxy-4-phenyl-phenyl)methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2OC)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(c(c1)OC)c1ccccc1)C(=O)O)CC
InChI	1/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h29-30H
InChI_3D	1S/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-12-13-23(25(14-19)34-4)20-10-8-7-9-11-20/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/p+1/t24-,26+,27+/m0/s1
AuxInfo	1/1/N:22,23,21,24,26,27,1,2,3,4,5,7,6,8,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(8,9)(10,11)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s26s27;s16s20;s19s25;d15;d16;s15;s12s24;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;-1.2483,10.3142,0;-.2615,10.4767,0;.0883,11.4135,0;-2.4996,6.7341,0;.3771,9.7072,0;-1.5999,9.3725,0;.0254,8.7655,0;-.9648,8.5934,0;-3.3708,6.243,0;-5.0432,11.4081,0;-4.3394,8.6686,0;-2.604,3.5155,0;.0133,6.0155,0;-4.1824,10.8992,0;-3.8305,9.5294,0;-3.3216,10.3903,0;-2.4893,7.734,0;.0177,7.0155,0;-.5481,12.1849,0;-1.6388,6.2252,0;1.0745,11.579,0;-1.7395,3.013,0;-2.4607,9.8814,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;-1.5659,10.7003,0;.8083,9.454,0;.7009,10.0881,0;-1.926,8.9934,0;.5173,8.6755,0;-.7968,8.1224,0;-3.1252,5.8075,0;-3.6163,6.6786,0;-3.8063,5.9975,0;-4.7888,11.8385,0;-5.2977,10.9776,0;-5.4736,11.6625,0;-4.7698,8.9231,0;-3.9089,8.4142,0;-4.5938,8.2382,0;-2.3527,3.9478,0;-2.8553,3.0832,0;-3.0363,3.7668,0;.5133,6.0133,0;-.4866,6.0177,0;-4.4368,10.4687,0;-3.928,11.3296,0;-3.4001,9.275,0;-4.2609,9.7839,0;-3.0671,10.8207,0;-2.9197,7.9885,0;-.4822,7.0177,0;.5177,7.0133,0;
Duplicates	CHEMBL5187972_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187972_p7.sdf