CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186800_p0 (2528662)

Formula C₂₃H₃₀N₂O₄S

MW 430.56

InChIKey ZNXAGDOEXSPRGB-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.6345

PSA 115.9

MR 120.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.67996

PM7_Total_Energy_ev -4960.73001

PM7_Electronic_Energy_ev -43733.44943

PM7_Dipole_Debye 6.37629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 451.51

PM7_COSMO_Volue_cubic_ang 534.79

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.67419534824606

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-(benzothiophen-5-ylmethylamino)-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid

SMILES c1cc2c(ccs2)cc1CNC3CC(=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)NCc1ccc2c(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/h25,27H

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)/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:18,19,17,21,22,1,2,3,5,4,13,9,20,12,7,6,10,23,15,14,8,16,11,25,24,27,28,26,29,30/E:(1,2)(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-3.0074,-3.5474,0;-2.0212,-3.7129,0;-1.6741,-4.6507,0;-3.596,-.3338,0;-1.3803,-2.9452,0;-3.3563,-2.6047,0;-1.7292,-2.0025,0;-2.7189,-1.8274,0;-4.4656,.1598,0;-6.7404,-2.2725,0;-6.0837,-5.3658,0;-.8653,-.5013,0;-6.2341,-3.1348,0;-5.2214,-4.8595,0;-5.7277,-3.9971,0;-3.5886,-1.3338,0;-1.7306,-1.0025,0;-2.3128,-5.4202,0;-2.7336,.1725,0;-.6884,-4.8191,0;-4.8654,-3.4908,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-3.3262,-3.9326,0;-.9484,-2.6933,0;-1.0576,-3.3271,0;-3.6813,-2.2247,0;-1.2371,-1.914,0;-2.5495,-1.357,0;-4.2188,.5946,0;-4.7125,-.2751,0;-4.9005,.4066,0;-7.1716,-2.5256,0;-6.3092,-2.0193,0;-6.9936,-1.8413,0;-6.3369,-4.9346,0;-5.8305,-5.797,0;-6.5149,-5.619,0;-1.1159,-.0686,0;-.6147,-.9339,0;-5.8029,-2.8816,0;-6.6652,-3.388,0;-4.9682,-5.2906,0;-4.7902,-4.6063,0;-6.1589,-4.2503,0;-4.0198,-1.587,0;-2.164,-.7531,0;-.5149,-5.288,0;

Duplicates CHEMBL5186800_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p0.sdf

Formula	C₂₃H₃₀N₂O₄S
MW	430.56
InChIKey	ZNXAGDOEXSPRGB-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.6345
PSA	115.9
MR	120.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.67996
PM7_Total_Energy_ev	-4960.73001
PM7_Electronic_Energy_ev	-43733.44943
PM7_Dipole_Debye	6.37629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	451.51
PM7_COSMO_Volue_cubic_ang	534.79
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.67419534824606
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-(benzothiophen-5-ylmethylamino)-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	c1cc2c(ccs2)cc1CNC3CC(=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)NCc1ccc2c(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/h25,27H
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)/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:18,19,17,21,22,1,2,3,5,4,13,9,20,12,7,6,10,23,15,14,8,16,11,25,24,27,28,26,29,30/E:(1,2)(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-3.0074,-3.5474,0;-2.0212,-3.7129,0;-1.6741,-4.6507,0;-3.596,-.3338,0;-1.3803,-2.9452,0;-3.3563,-2.6047,0;-1.7292,-2.0025,0;-2.7189,-1.8274,0;-4.4656,.1598,0;-6.7404,-2.2725,0;-6.0837,-5.3658,0;-.8653,-.5013,0;-6.2341,-3.1348,0;-5.2214,-4.8595,0;-5.7277,-3.9971,0;-3.5886,-1.3338,0;-1.7306,-1.0025,0;-2.3128,-5.4202,0;-2.7336,.1725,0;-.6884,-4.8191,0;-4.8654,-3.4908,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-3.3262,-3.9326,0;-.9484,-2.6933,0;-1.0576,-3.3271,0;-3.6813,-2.2247,0;-1.2371,-1.914,0;-2.5495,-1.357,0;-4.2188,.5946,0;-4.7125,-.2751,0;-4.9005,.4066,0;-7.1716,-2.5256,0;-6.3092,-2.0193,0;-6.9936,-1.8413,0;-6.3369,-4.9346,0;-5.8305,-5.797,0;-6.5149,-5.619,0;-1.1159,-.0686,0;-.6147,-.9339,0;-5.8029,-2.8816,0;-6.6652,-3.388,0;-4.9682,-5.2906,0;-4.7902,-4.6063,0;-6.1589,-4.2503,0;-4.0198,-1.587,0;-2.164,-.7531,0;-.5149,-5.288,0;
Duplicates	CHEMBL5186800_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186800_p0.sdf