CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186671_p0 (2528536)

Formula C₂₉H₃₄N₂O₄S

MW 506.66

InChIKey MWBAHSZYRXHHNG-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.7

logP 6.3015

PSA 115.9

MR 145.597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.82185

PM7_Total_Energy_ev -5751.12645

PM7_Electronic_Energy_ev -55874.77907

PM7_Dipole_Debye 6.197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 513.79

PM7_COSMO_Volue_cubic_ang 635.55

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.9306297045600513

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

SMILES c1ccc2c(c1)c(ccc2CNC3CC(=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)NCc1ccc(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/h31,33H

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)/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:24,25,23,27,28,2,1,4,3,6,5,7,8,19,15,26,9,18,14,13,16,29,11,12,10,21,20,22,17,31,30,33,34,32,35,36/E:(1,2)(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;3.7517,-7.5912,0;2.784,-7.3387,0;2.0837,-8.0526,0;6.3499,-4.8285,0;2.5132,-6.3761,0;4.4556,-6.8737,0;3.2172,-5.6586,0;4.192,-5.9037,0;7.3454,-4.7339,0;3.9855,-9.6627,0;7.2447,-7.3437,0;3.3508,-3.2514,0;4.8003,-9.083,0;6.4299,-7.9235,0;5.6151,-8.5032,0;5.9341,-5.738,0;3.9354,-4.0627,0;2.3517,-9.016,0;5.7701,-4.0137,0;1.1153,-7.8029,0;5.0354,-7.6884,0;.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;3.885,-8.0731,0;2.2221,-5.9695,0;2.0625,-6.5926,0;4.9076,-6.6598,0;2.8043,-5.3765,0;4.2298,-5.4051,0;7.298,-4.2361,0;7.3927,-5.2316,0;7.8431,-4.6865,0;4.2754,-10.0701,0;3.6957,-9.2553,0;3.5781,-9.9526,0;6.9548,-6.9363,0;7.5346,-7.7511,0;7.6521,-7.0539,0;2.9451,-3.5436,0;3.7565,-2.9591,0;4.5105,-8.6756,0;5.0902,-9.4904,0;6.7198,-8.3309,0;6.1401,-7.5161,0;5.905,-8.9106,0;6.224,-6.1454,0;4.4328,-4.0124,0;.7651,-8.1598,0;

Duplicates CHEMBL5186671_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p0.sdf

Formula	C₂₉H₃₄N₂O₄S
MW	506.66
InChIKey	MWBAHSZYRXHHNG-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.7
logP	6.3015
PSA	115.9
MR	145.597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.82185
PM7_Total_Energy_ev	-5751.12645
PM7_Electronic_Energy_ev	-55874.77907
PM7_Dipole_Debye	6.197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	513.79
PM7_COSMO_Volue_cubic_ang	635.55
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.9306297045600513
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(3-thienyl)-1-naphthyl]methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc2c(c1)c(ccc2CNC3CC(=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)NCc1ccc(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/h31,33H
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)/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:24,25,23,27,28,2,1,4,3,6,5,7,8,19,15,26,9,18,14,13,16,29,11,12,10,21,20,22,17,31,30,33,34,32,35,36/E:(1,2)(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;3.7517,-7.5912,0;2.784,-7.3387,0;2.0837,-8.0526,0;6.3499,-4.8285,0;2.5132,-6.3761,0;4.4556,-6.8737,0;3.2172,-5.6586,0;4.192,-5.9037,0;7.3454,-4.7339,0;3.9855,-9.6627,0;7.2447,-7.3437,0;3.3508,-3.2514,0;4.8003,-9.083,0;6.4299,-7.9235,0;5.6151,-8.5032,0;5.9341,-5.738,0;3.9354,-4.0627,0;2.3517,-9.016,0;5.7701,-4.0137,0;1.1153,-7.8029,0;5.0354,-7.6884,0;.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;3.885,-8.0731,0;2.2221,-5.9695,0;2.0625,-6.5926,0;4.9076,-6.6598,0;2.8043,-5.3765,0;4.2298,-5.4051,0;7.298,-4.2361,0;7.3927,-5.2316,0;7.8431,-4.6865,0;4.2754,-10.0701,0;3.6957,-9.2553,0;3.5781,-9.9526,0;6.9548,-6.9363,0;7.5346,-7.7511,0;7.6521,-7.0539,0;2.9451,-3.5436,0;3.7565,-2.9591,0;4.5105,-8.6756,0;5.0902,-9.4904,0;6.7198,-8.3309,0;6.1401,-7.5161,0;5.905,-8.9106,0;6.224,-6.1454,0;4.4328,-4.0124,0;.7651,-8.1598,0;
Duplicates	CHEMBL5186671_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186671_p0.sdf