CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199555_p7 (2542536)

Formula C₂₇H₃₃ClN₂O₄

MW 485.02

InChIKey JICNFBRDDIQTTB-CYSPOYASNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 4.3231

PSA 92.24

MR 136.482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.17107

PM7_Total_Energy_ev -5581.11538

PM7_Electronic_Energy_ev -50872.92895

PM7_Dipole_Debye 20.41044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.754

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 508.37

PM7_COSMO_Volue_cubic_ang 596.06

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 7.754

PM7_Energy_Gap_ev 6.275

PM7_Global_Hardness_ev 3.1375

PM7_Global_Softness_ev 0.3187250996015936

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -0.784375

PM7_Electrophilicity_ev 3.3963461752988047

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

SMILES c1cc(ccc1c2ccc(cc2)Cl)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(cc1)c1ccc(cc1)Cl)C(=O)O)CC

InChI 1/C27H33ClN2O4/c1-4-23(5-2)34-25-15-21(27(32)33)14-24(26(25)30-17(3)31)29-16-18-6-8-19(9-7-18)20-10-12-22(28)13-11-20/h6-13,15,23-26,29H,4-5,14,16H2,1-3H3,(H,30,31)(H,32,33)/f/h29-30H

InChI_3D 1S/C27H33ClN2O4/c1-4-23(5-2)34-25-15-21(27(32)33)14-24(26(25)30-17(3)31)29-16-18-6-8-19(9-7-18)20-10-12-22(28)13-11-20/h6-13,15,23-26,29H,4-5,14,16H2,1-3H3,(H,30,31)(H,32,33)/p+1/t24-,25+,26+/m0/s1

AuxInfo 1/1/N:22,23,21,25,26,5,6,1,2,3,4,7,8,17,13,24,16,11,9,10,14,12,27,19,18,20,15,34,29,28,31,30,32,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;d13;s14;;s14;s13;s17;s18s19;s16;;;s11;s22;s23;s25s26;s16s20;s19s24;d15;d16;s15;s18s27;s12;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;s25;s25;s26;s26;s27;s28;s29;s29;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;1.2805,7.3034,0;.2945,7.4704,0;-.0512,8.4087,0;2.5161,3.7179,0;-.3475,6.7036,0;1.628,6.3602,0;0,5.7604,0;.9895,5.5839,0;3.3851,3.223,0;5.0116,6.0231,0;2.9912,9.4754,0;0,3.0104,0;4.5065,6.8862,0;3.4963,8.6123,0;4.0014,7.7492,0;2.5102,4.7179,0;0,4.0104,0;.5886,9.1773,0;1.6531,3.2128,0;-1.0367,8.5785,0;3.1384,7.2441,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;1.5998,7.6882,0;-.7798,6.4523,0;-.6697,7.086,0;1.9524,5.9797,0;-.4922,5.6726,0;.8194,5.1137,0;3.1376,2.7885,0;3.6325,3.6575,0;3.8196,2.9756,0;5.4432,6.2757,0;4.5801,5.7706,0;5.2642,5.5916,0;2.5597,9.2228,0;3.4228,9.7279,0;2.7387,9.9069,0;.5,3.0104,0;-.5,3.0104,0;4.075,6.6336,0;4.9381,7.1387,0;3.9279,8.8649,0;3.0648,8.3598,0;4.433,8.0018,0;2.9417,4.9704,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates CHEMBL5199555_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199555_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199555_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199555_p7.sdf

Formula	C₂₇H₃₃ClN₂O₄
MW	485.02
InChIKey	JICNFBRDDIQTTB-CYSPOYASNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	4.3231
PSA	92.24
MR	136.482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.17107
PM7_Total_Energy_ev	-5581.11538
PM7_Electronic_Energy_ev	-50872.92895
PM7_Dipole_Debye	20.41044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.754
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	508.37
PM7_COSMO_Volue_cubic_ang	596.06
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	7.754
PM7_Energy_Gap_ev	6.275
PM7_Global_Hardness_ev	3.1375
PM7_Global_Softness_ev	0.3187250996015936
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-0.784375
PM7_Electrophilicity_ev	3.3963461752988047
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[4-(4-chlorophenyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cc(ccc1c2ccc(cc2)Cl)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(cc1)c1ccc(cc1)Cl)C(=O)O)CC
InChI	1/C27H33ClN2O4/c1-4-23(5-2)34-25-15-21(27(32)33)14-24(26(25)30-17(3)31)29-16-18-6-8-19(9-7-18)20-10-12-22(28)13-11-20/h6-13,15,23-26,29H,4-5,14,16H2,1-3H3,(H,30,31)(H,32,33)/f/h29-30H
InChI_3D	1S/C27H33ClN2O4/c1-4-23(5-2)34-25-15-21(27(32)33)14-24(26(25)30-17(3)31)29-16-18-6-8-19(9-7-18)20-10-12-22(28)13-11-20/h6-13,15,23-26,29H,4-5,14,16H2,1-3H3,(H,30,31)(H,32,33)/p+1/t24-,25+,26+/m0/s1
AuxInfo	1/1/N:22,23,21,25,26,5,6,1,2,3,4,7,8,17,13,24,16,11,9,10,14,12,27,19,18,20,15,34,29,28,31,30,32,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;d13;s14;;s14;s13;s17;s18s19;s16;;;s11;s22;s23;s25s26;s16s20;s19s24;d15;d16;s15;s18s27;s12;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;s25;s25;s26;s26;s27;s28;s29;s29;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;1.2805,7.3034,0;.2945,7.4704,0;-.0512,8.4087,0;2.5161,3.7179,0;-.3475,6.7036,0;1.628,6.3602,0;0,5.7604,0;.9895,5.5839,0;3.3851,3.223,0;5.0116,6.0231,0;2.9912,9.4754,0;0,3.0104,0;4.5065,6.8862,0;3.4963,8.6123,0;4.0014,7.7492,0;2.5102,4.7179,0;0,4.0104,0;.5886,9.1773,0;1.6531,3.2128,0;-1.0367,8.5785,0;3.1384,7.2441,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;1.5998,7.6882,0;-.7798,6.4523,0;-.6697,7.086,0;1.9524,5.9797,0;-.4922,5.6726,0;.8194,5.1137,0;3.1376,2.7885,0;3.6325,3.6575,0;3.8196,2.9756,0;5.4432,6.2757,0;4.5801,5.7706,0;5.2642,5.5916,0;2.5597,9.2228,0;3.4228,9.7279,0;2.7387,9.9069,0;.5,3.0104,0;-.5,3.0104,0;4.075,6.6336,0;4.9381,7.1387,0;3.9279,8.8649,0;3.0648,8.3598,0;4.433,8.0018,0;2.9417,4.9704,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	CHEMBL5199555_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199555_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199555_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199555_p7.sdf