CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186671_p7 (2528537)

Formula C₂₉H₃₄N₂O₄S

MW 506.66

InChIKey MWBAHSZYRXHHNG-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 5.41

logP 4.8844

PSA 120.48

MR 146.855

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.25753

PM7_Total_Energy_ev -5749.51043

PM7_Electronic_Energy_ev -55898.76206

PM7_Dipole_Debye 21.78181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.689

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 512.75

PM7_COSMO_Volue_cubic_ang 620.66

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 7.689

PM7_Energy_Gap_ev 6.004

PM7_Global_Hardness_ev 3.002

PM7_Global_Softness_ev 0.3331112591605596

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -0.7505

PM7_Electrophilicity_ev 3.65888890739507

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

SMILES c1ccc2c(c1)c(ccc2C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])c4ccsc4

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(c2c1cccc2)c1ccsc1)C(=O)O)CC

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

InChI_3D 1S/C29H34N2O4S/c1-4-22(5-2)35-27-15-21(29(33)34)14-26(28(27)31-18(3)32)30-16-19-10-11-24(20-12-13-36-17-20)25-9-7-6-8-23(19)25/h6-13,15,17,22,26-28,30H,4-5,14,16H2,1-3H3,(H,31,32)(H,33,34)/p+1/t26-,27+,28+/m0/s1

AuxInfo 1/1/N:24,25,23,27,28,2,1,4,3,6,5,7,8,19,15,26,9,18,14,13,16,29,11,12,10,21,20,22,17,31,30,33,32,34,35,36/E:(1,2)(4,5)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s7d9s12;d6s11;;d15;s16;;s16;s15;s19;s20s21;s18;;;s14;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s8s9;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:-.2275,-2.7414,0;.3625,-3.5558,0;.1832,-1.8291,0;1.3633,-3.4578,0;2.5876,-.7045,0;3.1766,-1.5197,0;;-.3065,.9518,0;1.3133,.9518,0;1.1792,-1.7222,0;1.7682,-2.5374,0;1.5883,-.8097,0;1.0015,0,0;2.7663,-2.44,0;6.8992,-5.986,0;6.1968,-6.6978,0;6.4648,-7.6612,0;5.8058,-2.3546,0;5.2277,-6.451,0;6.6298,-5.0176,0;4.9583,-5.4826,0;5.658,-4.761,0;6.2216,-1.4451,0;10.6119,-4.6389,0;8.4315,-2.8372,0;3.3508,-3.2514,0;9.6164,-4.7336,0;8.5262,-3.8327,0;8.6209,-4.8282,0;6.3856,-3.1694,0;3.9354,-4.0627,0;7.4332,-7.9109,0;4.8103,-2.4493,0;5.7645,-8.3751,0;7.6253,-4.9229,0;.5008,1.5426,0;-.7249,-2.7923,0;.1572,-4.0117,0;-.1103,-1.4243,0;1.6566,-3.8627,0;2.7916,-.248,0;3.674,-1.4682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.3832,-6.1115,0;4.7301,-6.4998,0;5.1898,-6.9496,0;6.6706,-4.5193,0;4.5076,-5.6991,0;5.2452,-4.4789,0;6.6763,-1.653,0;5.7669,-1.2372,0;6.4295,-.9904,0;10.6592,-5.1366,0;10.5645,-4.1411,0;11.1096,-4.5915,0;8.9292,-2.7899,0;7.9337,-2.8846,0;8.3842,-2.3395,0;2.9451,-3.5436,0;3.7565,-2.9591,0;9.569,-4.2358,0;9.6637,-5.2313,0;8.0284,-3.8801,0;9.0239,-3.7854,0;8.6682,-5.326,0;6.8833,-3.1221,0;4.341,-3.7704,0;3.5297,-4.355,0;

Duplicates CHEMBL5186671_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p7.sdf

Formula	C₂₉H₃₄N₂O₄S
MW	506.66
InChIKey	MWBAHSZYRXHHNG-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	5.41
logP	4.8844
PSA	120.48
MR	146.855
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.25753
PM7_Total_Energy_ev	-5749.51043
PM7_Electronic_Energy_ev	-55898.76206
PM7_Dipole_Debye	21.78181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.689
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	512.75
PM7_COSMO_Volue_cubic_ang	620.66
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	7.689
PM7_Energy_Gap_ev	6.004
PM7_Global_Hardness_ev	3.002
PM7_Global_Softness_ev	0.3331112591605596
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-0.7505
PM7_Electrophilicity_ev	3.65888890739507
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(3-thienyl)-1-naphthyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc2c(c1)c(ccc2C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])c4ccsc4
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(c2c1cccc2)c1ccsc1)C(=O)O)CC
InChI	1/C29H34N2O4S/c1-4-22(5-2)35-27-15-21(29(33)34)14-26(28(27)31-18(3)32)30-16-19-10-11-24(20-12-13-36-17-20)25-9-7-6-8-23(19)25/h6-13,15,17,22,26-28,30H,4-5,14,16H2,1-3H3,(H,31,32)(H,33,34)/f/h30-31H
InChI_3D	1S/C29H34N2O4S/c1-4-22(5-2)35-27-15-21(29(33)34)14-26(28(27)31-18(3)32)30-16-19-10-11-24(20-12-13-36-17-20)25-9-7-6-8-23(19)25/h6-13,15,17,22,26-28,30H,4-5,14,16H2,1-3H3,(H,31,32)(H,33,34)/p+1/t26-,27+,28+/m0/s1
AuxInfo	1/1/N:24,25,23,27,28,2,1,4,3,6,5,7,8,19,15,26,9,18,14,13,16,29,11,12,10,21,20,22,17,31,30,33,32,34,35,36/E:(1,2)(4,5)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d7;;d3;d4s10;d5s10;s7d9s12;d6s11;;d15;s16;;s16;s15;s19;s20s21;s18;;;s14;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s8s9;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:-.2275,-2.7414,0;.3625,-3.5558,0;.1832,-1.8291,0;1.3633,-3.4578,0;2.5876,-.7045,0;3.1766,-1.5197,0;;-.3065,.9518,0;1.3133,.9518,0;1.1792,-1.7222,0;1.7682,-2.5374,0;1.5883,-.8097,0;1.0015,0,0;2.7663,-2.44,0;6.8992,-5.986,0;6.1968,-6.6978,0;6.4648,-7.6612,0;5.8058,-2.3546,0;5.2277,-6.451,0;6.6298,-5.0176,0;4.9583,-5.4826,0;5.658,-4.761,0;6.2216,-1.4451,0;10.6119,-4.6389,0;8.4315,-2.8372,0;3.3508,-3.2514,0;9.6164,-4.7336,0;8.5262,-3.8327,0;8.6209,-4.8282,0;6.3856,-3.1694,0;3.9354,-4.0627,0;7.4332,-7.9109,0;4.8103,-2.4493,0;5.7645,-8.3751,0;7.6253,-4.9229,0;.5008,1.5426,0;-.7249,-2.7923,0;.1572,-4.0117,0;-.1103,-1.4243,0;1.6566,-3.8627,0;2.7916,-.248,0;3.674,-1.4682,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.3832,-6.1115,0;4.7301,-6.4998,0;5.1898,-6.9496,0;6.6706,-4.5193,0;4.5076,-5.6991,0;5.2452,-4.4789,0;6.6763,-1.653,0;5.7669,-1.2372,0;6.4295,-.9904,0;10.6592,-5.1366,0;10.5645,-4.1411,0;11.1096,-4.5915,0;8.9292,-2.7899,0;7.9337,-2.8846,0;8.3842,-2.3395,0;2.9451,-3.5436,0;3.7565,-2.9591,0;9.569,-4.2358,0;9.6637,-5.2313,0;8.0284,-3.8801,0;9.0239,-3.7854,0;8.6682,-5.326,0;6.8833,-3.1221,0;4.341,-3.7704,0;3.5297,-4.355,0;
Duplicates	CHEMBL5186671_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p7.sdf