CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186800_p7 (2528663)

Formula C₂₃H₃₀N₂O₄S

MW 430.56

InChIKey ZNXAGDOEXSPRGB-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 3.78

logP 3.2174

PSA 120.48

MR 121.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.82847

PM7_Total_Energy_ev -4959.07514

PM7_Electronic_Energy_ev -44044.54612

PM7_Dipole_Debye 21.70673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.711

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 448.02

PM7_COSMO_Volue_cubic_ang 527.34

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 7.711

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 3.300771345818124

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-(benzothiophen-5-ylmethylammonio)-3-(1-ethylpropoxy)cyclohexene-1-carboxylate

SMILES c1cc2c(ccs2)cc1C[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+]Cc1ccc2c(c1)ccs2)C(=O)O)CC

InChI 1/C23H30N2O4S/c1-4-18(5-2)29-20-12-17(23(27)28)11-19(22(20)25-14(3)26)24-13-15-6-7-21-16(10-15)8-9-30-21/h6-10,12,18-20,22,24H,4-5,11,13H2,1-3H3,(H,25,26)(H,27,28)/f/h24-25H

InChI_3D 1S/C23H30N2O4S/c1-4-18(5-2)29-20-12-17(23(27)28)11-19(22(20)25-14(3)26)24-13-15-6-7-21-16(10-15)8-9-30-21/h6-10,12,18-20,22,24H,4-5,11,13H2,1-3H3,(H,25,26)(H,27,28)/p+1/t19-,20+,22+/m0/s1

AuxInfo 1/1/N:18,19,17,21,22,1,2,3,5,4,13,9,20,12,7,6,10,23,15,14,8,16,11,25,24,27,26,28,29,30/E:(1,2)(4,5)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;d9;s10;;s10;s9;s13;s14s15;s12;;;s7;s18;s19;s21s22;s12s16;s15s20;d11;d12;s11;s14s23;s5s8;s1;s2;s3;s4;s5;s9;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-5.2219,-1.5451,0;-4.8721,-2.482,0;-5.5108,-3.2515,0;-2.7387,1.3213,0;-3.8869,-2.6532,0;-4.5799,-.7716,0;-3.2449,-1.8797,0;-3.5882,-.935,0;-2.746,2.3213,0;-7.9588,-1.1535,0;-5.9843,2.3252,0;-.8653,-.5013,0;-7.4652,-.2838,0;-6.4779,1.4555,0;-6.9716,.5858,0;-3.601,.815,0;-1.7306,-1.0025,0;-6.4965,-3.0831,0;-1.869,.8277,0;-5.1637,-4.1893,0;-6.1019,.0922,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.7149,-1.4617,0;-3.4527,-2.9013,0;-4.0563,-3.1236,0;-4.4133,-.3002,0;-2.9222,-2.2616,0;-3.0961,-.8465,0;-2.2461,2.325,0;-3.246,2.3176,0;-2.7497,2.8213,0;-8.3936,-.9067,0;-7.524,-1.4003,0;-8.2056,-1.5883,0;-5.5495,2.0784,0;-6.4191,2.572,0;-5.7375,2.76,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.0303,-.5306,0;-7.9,-.037,0;-6.9128,1.7023,0;-6.0431,1.2087,0;-7.4064,.8327,0;-4.0359,1.0618,0;-1.9812,-.5699,0;-1.48,-1.4352,0;

Duplicates CHEMBL5186800_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p7.sdf

Formula	C₂₃H₃₀N₂O₄S
MW	430.56
InChIKey	ZNXAGDOEXSPRGB-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	3.78
logP	3.2174
PSA	120.48
MR	121.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.82847
PM7_Total_Energy_ev	-4959.07514
PM7_Electronic_Energy_ev	-44044.54612
PM7_Dipole_Debye	21.70673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.711
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	448.02
PM7_COSMO_Volue_cubic_ang	527.34
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	7.711
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	3.300771345818124
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-(benzothiophen-5-ylmethylammonio)-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cc2c(ccs2)cc1C[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+]Cc1ccc2c(c1)ccs2)C(=O)O)CC
InChI	1/C23H30N2O4S/c1-4-18(5-2)29-20-12-17(23(27)28)11-19(22(20)25-14(3)26)24-13-15-6-7-21-16(10-15)8-9-30-21/h6-10,12,18-20,22,24H,4-5,11,13H2,1-3H3,(H,25,26)(H,27,28)/f/h24-25H
InChI_3D	1S/C23H30N2O4S/c1-4-18(5-2)29-20-12-17(23(27)28)11-19(22(20)25-14(3)26)24-13-15-6-7-21-16(10-15)8-9-30-21/h6-10,12,18-20,22,24H,4-5,11,13H2,1-3H3,(H,25,26)(H,27,28)/p+1/t19-,20+,22+/m0/s1
AuxInfo	1/1/N:18,19,17,21,22,1,2,3,5,4,13,9,20,12,7,6,10,23,15,14,8,16,11,25,24,27,26,28,29,30/E:(1,2)(4,5)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;d9;s10;;s10;s9;s13;s14s15;s12;;;s7;s18;s19;s21s22;s12s16;s15s20;d11;d12;s11;s14s23;s5s8;s1;s2;s3;s4;s5;s9;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-5.2219,-1.5451,0;-4.8721,-2.482,0;-5.5108,-3.2515,0;-2.7387,1.3213,0;-3.8869,-2.6532,0;-4.5799,-.7716,0;-3.2449,-1.8797,0;-3.5882,-.935,0;-2.746,2.3213,0;-7.9588,-1.1535,0;-5.9843,2.3252,0;-.8653,-.5013,0;-7.4652,-.2838,0;-6.4779,1.4555,0;-6.9716,.5858,0;-3.601,.815,0;-1.7306,-1.0025,0;-6.4965,-3.0831,0;-1.869,.8277,0;-5.1637,-4.1893,0;-6.1019,.0922,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.7149,-1.4617,0;-3.4527,-2.9013,0;-4.0563,-3.1236,0;-4.4133,-.3002,0;-2.9222,-2.2616,0;-3.0961,-.8465,0;-2.2461,2.325,0;-3.246,2.3176,0;-2.7497,2.8213,0;-8.3936,-.9067,0;-7.524,-1.4003,0;-8.2056,-1.5883,0;-5.5495,2.0784,0;-6.4191,2.572,0;-5.7375,2.76,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.0303,-.5306,0;-7.9,-.037,0;-6.9128,1.7023,0;-6.0431,1.2087,0;-7.4064,.8327,0;-4.0359,1.0618,0;-1.9812,-.5699,0;-1.48,-1.4352,0;
Duplicates	CHEMBL5186800_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p7.sdf