CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189152_p7 (2531203)

Formula C₂₉H₃₄N₂O₄S

MW 506.66

InChIKey PMGYYHRDSUBFFR-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

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 2

XLogP3 0

XLogP 5.35

logP 4.8844

PSA 120.48

MR 146.855

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.88224

PM7_Total_Energy_ev -5749.63211

PM7_Electronic_Energy_ev -56055.88768

PM7_Dipole_Debye 23.3166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.654

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 510.87

PM7_COSMO_Volue_cubic_ang 624.28

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 7.654

PM7_Energy_Gap_ev 5.719

PM7_Global_Hardness_ev 2.8595

PM7_Global_Softness_ev 0.34971148802238156

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.714875

PM7_Electrophilicity_ev 4.019449248120301

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-thienyl)-1-naphthyl]methylammonio]cyclohexene-1-carboxylate

SMILES c1ccc2c(c1)c(ccc2C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])c4cccs4

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(c2c1cccc2)c1cccs1)C(=O)O)CC

InChI 1/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h30-31H

InChI_3D 1S/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/p+1/t25-,26+,28+/m0/s1

AuxInfo 1/1/N:24,25,23,27,28,2,1,3,5,4,8,7,6,9,19,15,26,18,13,16,29,11,10,12,21,20,14,22,17,31,30,33,32,34,35,36/E:(1,2)(4,5)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s3;d3;d4;d5s10;d6s10;d7s11;d8s12;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;/rC:2.6516,4.1212,0;3.6085,4.4307,0;;2.4451,3.1422,0;4.3588,3.7613,0;3.7233,.8158,0;4.6797,1.1266,0;1.0015,0,0;-.3065,.9518,0;3.1863,2.4684,0;4.1428,2.7792,0;2.9784,1.4902,0;4.8913,2.1118,0;1.3133,.9518,0;10.2385,5.2045,0;10.7032,4.3189,0;11.7025,4.2815,0;6.4466,5.2663,0;10.1736,3.4707,0;9.234,5.2421,0;9.1691,3.5083,0;8.6942,4.3942,0;5.7065,5.9388,0;11.7723,7.5047,0;7.8635,8.354,0;6.5549,2.6549,0;10.7951,7.7171,0;8.8407,8.1417,0;9.8179,7.9294,0;7.399,5.571,0;7.5055,2.9652,0;12.2346,5.1282,0;6.2342,4.2891,0;12.1697,3.3974,0;9.6056,6.9522,0;.5008,1.5426,0;2.28,4.4557,0;3.7117,4.92,0;-.2944,-.4041,0;1.9694,2.9885,0;4.8345,3.9152,0;3.6186,.3268,0;5.051,.7916,0;1.2949,-.4049,0;-.7821,1.1061,0;10.5052,5.6274,0;10.0688,2.9818,0;10.6371,3.2831,0;8.7717,5.4324,0;9.2384,3.0131,0;8.3,4.0866,0;5.3702,5.5687,0;6.0427,6.3089,0;5.3364,6.275,0;11.8785,7.9933,0;11.6662,7.0161,0;12.2609,7.3986,0;7.7574,7.8654,0;7.9697,8.8426,0;7.3749,8.4602,0;6.3997,3.1302,0;6.71,2.1796,0;10.689,7.2285,0;10.9013,8.2057,0;8.9469,8.6303,0;8.7346,7.6531,0;9.9241,8.418,0;7.5052,6.0596,0;7.3503,3.4405,0;7.6607,2.4899,0;

Duplicates CHEMBL5189152_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p7.sdf

Formula	C₂₉H₃₄N₂O₄S
MW	506.66
InChIKey	PMGYYHRDSUBFFR-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
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	2
XLogP3	0
XLogP	5.35
logP	4.8844
PSA	120.48
MR	146.855
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.88224
PM7_Total_Energy_ev	-5749.63211
PM7_Electronic_Energy_ev	-56055.88768
PM7_Dipole_Debye	23.3166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.654
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	510.87
PM7_COSMO_Volue_cubic_ang	624.28
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	7.654
PM7_Energy_Gap_ev	5.719
PM7_Global_Hardness_ev	2.8595
PM7_Global_Softness_ev	0.34971148802238156
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.714875
PM7_Electrophilicity_ev	4.019449248120301
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-thienyl)-1-naphthyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc2c(c1)c(ccc2C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])c4cccs4
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(c2c1cccc2)c1cccs1)C(=O)O)CC
InChI	1/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h30-31H
InChI_3D	1S/C29H34N2O4S/c1-4-21(5-2)35-26-16-20(29(33)34)15-25(28(26)31-18(3)32)30-17-19-12-13-24(27-11-8-14-36-27)23-10-7-6-9-22(19)23/h6-14,16,21,25-26,28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/p+1/t25-,26+,28+/m0/s1
AuxInfo	1/1/N:24,25,23,27,28,2,1,3,5,4,8,7,6,9,19,15,26,18,13,16,29,11,10,12,21,20,14,22,17,31,30,33,32,34,35,36/E:(1,2)(4,5)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;s3;d3;d4;d5s10;d6s10;d7s11;d8s12;;d15;s16;;s16;s15;s19;s20s21;s18;;;s13;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;/rC:2.6516,4.1212,0;3.6085,4.4307,0;;2.4451,3.1422,0;4.3588,3.7613,0;3.7233,.8158,0;4.6797,1.1266,0;1.0015,0,0;-.3065,.9518,0;3.1863,2.4684,0;4.1428,2.7792,0;2.9784,1.4902,0;4.8913,2.1118,0;1.3133,.9518,0;10.2385,5.2045,0;10.7032,4.3189,0;11.7025,4.2815,0;6.4466,5.2663,0;10.1736,3.4707,0;9.234,5.2421,0;9.1691,3.5083,0;8.6942,4.3942,0;5.7065,5.9388,0;11.7723,7.5047,0;7.8635,8.354,0;6.5549,2.6549,0;10.7951,7.7171,0;8.8407,8.1417,0;9.8179,7.9294,0;7.399,5.571,0;7.5055,2.9652,0;12.2346,5.1282,0;6.2342,4.2891,0;12.1697,3.3974,0;9.6056,6.9522,0;.5008,1.5426,0;2.28,4.4557,0;3.7117,4.92,0;-.2944,-.4041,0;1.9694,2.9885,0;4.8345,3.9152,0;3.6186,.3268,0;5.051,.7916,0;1.2949,-.4049,0;-.7821,1.1061,0;10.5052,5.6274,0;10.0688,2.9818,0;10.6371,3.2831,0;8.7717,5.4324,0;9.2384,3.0131,0;8.3,4.0866,0;5.3702,5.5687,0;6.0427,6.3089,0;5.3364,6.275,0;11.8785,7.9933,0;11.6662,7.0161,0;12.2609,7.3986,0;7.7574,7.8654,0;7.9697,8.8426,0;7.3749,8.4602,0;6.3997,3.1302,0;6.71,2.1796,0;10.689,7.2285,0;10.9013,8.2057,0;8.9469,8.6303,0;8.7346,7.6531,0;9.9241,8.418,0;7.5052,6.0596,0;7.3503,3.4405,0;7.6607,2.4899,0;
Duplicates	CHEMBL5189152_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189152_p7.sdf