CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194778_p7 (2537414)

Formula C₂₈H₃₃N₃O₄

MW 475.59

InChIKey LNBQVADZSQKTID-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 3.54138

PSA 116.03

MR 136.187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.52343

PM7_Total_Energy_ev -5622.4531

PM7_Electronic_Energy_ev -52509.35326

PM7_Dipole_Debye 17.94459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.795

PM7_LUMO_Energy_ev -1.708

PM7_COSMO_Area_square_ang 507.24

PM7_COSMO_Volue_cubic_ang 602.22

PM7_Electron_Affinity_ev 1.708

PM7_Ionization_Energy_ev 7.795

PM7_Energy_Gap_ev 6.087

PM7_Global_Hardness_ev 3.0435

PM7_Global_Softness_ev 0.3285690816494168

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -0.760875

PM7_Electrophilicity_ev 3.709011376704452

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

SMILES C(#N)c1cc(ccc1c2ccccc2)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)C#N)c1ccccc1)C(=O)O)CC

InChI 1/C28H33N3O4/c1-4-23(5-2)35-26-15-21(28(33)34)14-25(27(26)31-18(3)32)30-17-19-11-12-24(22(13-19)16-29)20-9-7-6-8-10-20/h6-13,15,23,25-27,30H,4-5,14,17H2,1-3H3,(H,31,32)(H,33,34)/f/h30-31H

InChI_3D 1S/C28H33N3O4/c1-4-23(5-2)35-26-15-21(28(33)34)14-25(27(26)31-18(3)32)30-17-19-11-12-24(22(13-19)16-29)20-9-7-6-8-10-20/h6-13,15,23,25-27,30H,4-5,14,17H2,1-3H3,(H,31,32)(H,33,34)/p+1/t25-,26+,27+/m0/s1

AuxInfo 1/1/N:23,24,22,26,27,2,3,4,5,6,8,7,9,18,14,1,25,17,13,11,15,10,28,12,20,19,21,16,29,31,30,33,32,34,35/E:(1,2)(4,5)(7,8)(9,10)(33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;s1s9;d5s6;s7d10s11;s8d9;;d14;s15;;s15;s14;s18;s19s20;s17;;;s13;s23;s24;s26s27;t1;s17s21;s20s25;d16;d17;s16;s19s28;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s31;/rC:-1.7328,3.0066,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;-.8675,3.5079,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.2805,10.3138,0;-.2945,10.4808,0;.0512,11.4191,0;-2.5161,6.7283,0;.3475,9.714,0;-1.628,9.3706,0;0,8.7708,0;-.9895,8.5943,0;-3.3851,6.2334,0;-5.0116,9.0335,0;-2.9912,12.4858,0;0,6.0208,0;-4.5065,9.8966,0;-3.4963,11.6227,0;-4.0014,10.7596,0;-2.5981,2.5054,0;-2.5102,7.7283,0;0,7.0208,0;-.5886,12.1877,0;-1.6531,6.2232,0;1.0367,11.5889,0;-3.1384,10.2545,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-1.5998,10.6986,0;.7798,9.4627,0;.6697,10.0964,0;-1.9524,8.9901,0;.4922,8.683,0;-.8194,8.1241,0;-3.1376,5.7989,0;-3.6325,6.6679,0;-3.8196,5.986,0;-5.4432,9.2861,0;-4.5801,8.781,0;-5.2642,8.602,0;-2.5597,12.2332,0;-3.4228,12.7383,0;-2.7387,12.9173,0;.5,6.0208,0;-.5,6.0208,0;-4.075,9.644,0;-4.9381,10.1491,0;-3.9279,11.8753,0;-3.0648,11.3702,0;-4.433,11.0122,0;-2.9417,7.9808,0;-.5,7.0208,0;.5,7.0208,0;

Duplicates CHEMBL5194778_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194778_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194778_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194778_p7.sdf

Formula	C₂₈H₃₃N₃O₄
MW	475.59
InChIKey	LNBQVADZSQKTID-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	3.54138
PSA	116.03
MR	136.187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.52343
PM7_Total_Energy_ev	-5622.4531
PM7_Electronic_Energy_ev	-52509.35326
PM7_Dipole_Debye	17.94459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.795
PM7_LUMO_Energy_ev	-1.708
PM7_COSMO_Area_square_ang	507.24
PM7_COSMO_Volue_cubic_ang	602.22
PM7_Electron_Affinity_ev	1.708
PM7_Ionization_Energy_ev	7.795
PM7_Energy_Gap_ev	6.087
PM7_Global_Hardness_ev	3.0435
PM7_Global_Softness_ev	0.3285690816494168
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-0.760875
PM7_Electrophilicity_ev	3.709011376704452
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[(3-cyano-4-phenyl-phenyl)methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	C(#N)c1cc(ccc1c2ccccc2)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)C#N)c1ccccc1)C(=O)O)CC
InChI	1/C28H33N3O4/c1-4-23(5-2)35-26-15-21(28(33)34)14-25(27(26)31-18(3)32)30-17-19-11-12-24(22(13-19)16-29)20-9-7-6-8-10-20/h6-13,15,23,25-27,30H,4-5,14,17H2,1-3H3,(H,31,32)(H,33,34)/f/h30-31H
InChI_3D	1S/C28H33N3O4/c1-4-23(5-2)35-26-15-21(28(33)34)14-25(27(26)31-18(3)32)30-17-19-11-12-24(22(13-19)16-29)20-9-7-6-8-10-20/h6-13,15,23,25-27,30H,4-5,14,17H2,1-3H3,(H,31,32)(H,33,34)/p+1/t25-,26+,27+/m0/s1
AuxInfo	1/1/N:23,24,22,26,27,2,3,4,5,6,8,7,9,18,14,1,25,17,13,11,15,10,28,12,20,19,21,16,29,31,30,33,32,34,35/E:(1,2)(4,5)(7,8)(9,10)(33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;s1s9;d5s6;s7d10s11;s8d9;;d14;s15;;s15;s14;s18;s19s20;s17;;;s13;s23;s24;s26s27;t1;s17s21;s20s25;d16;d17;s16;s19s28;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s31;/rC:-1.7328,3.0066,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;-.8675,3.5079,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.2805,10.3138,0;-.2945,10.4808,0;.0512,11.4191,0;-2.5161,6.7283,0;.3475,9.714,0;-1.628,9.3706,0;0,8.7708,0;-.9895,8.5943,0;-3.3851,6.2334,0;-5.0116,9.0335,0;-2.9912,12.4858,0;0,6.0208,0;-4.5065,9.8966,0;-3.4963,11.6227,0;-4.0014,10.7596,0;-2.5981,2.5054,0;-2.5102,7.7283,0;0,7.0208,0;-.5886,12.1877,0;-1.6531,6.2232,0;1.0367,11.5889,0;-3.1384,10.2545,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-1.5998,10.6986,0;.7798,9.4627,0;.6697,10.0964,0;-1.9524,8.9901,0;.4922,8.683,0;-.8194,8.1241,0;-3.1376,5.7989,0;-3.6325,6.6679,0;-3.8196,5.986,0;-5.4432,9.2861,0;-4.5801,8.781,0;-5.2642,8.602,0;-2.5597,12.2332,0;-3.4228,12.7383,0;-2.7387,12.9173,0;.5,6.0208,0;-.5,6.0208,0;-4.075,9.644,0;-4.9381,10.1491,0;-3.9279,11.8753,0;-3.0648,11.3702,0;-4.433,11.0122,0;-2.9417,7.9808,0;-.5,7.0208,0;.5,7.0208,0;
Duplicates	CHEMBL5194778_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194778_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194778_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194778_p7.sdf