CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196964 (2539811)

Formula C₃₀H₃₄N₂O₅S

MW 534.67

InChIKey UNZVYNIFKZBIPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.39

logP 5.75338

PSA 109.26

MR 154.353

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.80017

PM7_Total_Energy_ev -6166.82033

PM7_Electronic_Energy_ev -56456.6911

PM7_Dipole_Debye 4.40268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.964

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 542.93

PM7_COSMO_Volue_cubic_ang 656.88

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 7.964

PM7_Energy_Gap_ev 6.645

PM7_Global_Hardness_ev 3.3225

PM7_Global_Softness_ev 0.3009781790820166

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.830625

PM7_Electrophilicity_ev 3.242065048908954

OPENEYE_Name 2-[2-(2-methoxyethoxy)ethoxy]ethyl (~{E})-2-cyano-3-[5-[6-(1-piperidyl)-2-naphthyl]-2-thienyl]prop-2-enoate

SMILES C(#N)C(=Cc1ccc(s1)c2ccc3cc(ccc3c2)N4CCCCC4)C(=O)OCCOCCOCCOC

Canonical_SMILES COCCOCCOCCOC(=O)/C(=C/c1ccc(s1)c1ccc2c(c1)ccc(c2)N1CCCCC1)/C#N

InChI 1/C30H34N2O5S/c1-34-13-14-35-15-16-36-17-18-37-30(33)26(22-31)21-28-9-10-29(38-28)25-6-5-24-20-27(8-7-23(24)19-25)32-11-3-2-4-12-32/h5-10,19-21H,2-4,11-18H2,1H3

InChI_3D 1S/C30H34N2O5S/c1-34-13-14-35-15-16-36-17-18-37-30(33)26(22-31)21-28-9-10-29(38-28)25-6-5-24-20-27(8-7-23(24)19-25)32-11-3-2-4-12-32/h5-10,19-21H,2-4,11-18H2,1H3/b26-21+

AuxInfo 1/0/N:24,19,20,21,2,4,3,5,7,6,22,23,26,28,30,29,27,25,8,9,16,1,10,11,12,17,13,15,14,18,31,32,33,35,37,36,34,38/E:(3,4)(11,12)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s6;;;s3s8;s2s9d10;s4d8;s5d9;d6s12;d7;s15;s1w16;s17;;s19;s19;s20;s21;;;;s25;s26;;s29;t1;s13s22s23;d18;s18s25;s24s26;s27s29;s28s30;s14s15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-1.6272,8.8547,0;1.7412,5.0136,0;-.8697,4.5172,0;1.7357,6.0192,0;-.8715,3.5124,0;1.6737,8.1085,0;1.3636,9.0607,0;-.0004,6.0198,0;.8732,3.5133,0;-.0041,5.0181,0;.8673,4.5162,0;.8648,6.5223,0;0,3.0104,0;.8637,7.5223,0;.362,9.0624,0;-.2253,9.8718,0;-1.2198,9.7679,0;-1.8071,10.5773,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6742,18.5675,0;-3.3889,11.2829,0;-7.4997,16.9487,0;-3.9762,12.0923,0;-6.9124,16.1393,0;-5.1507,13.7111,0;-5.7379,14.5205,0;-2.0345,7.9414,0;0,2.0104,0;-1.3998,11.4906,0;-2.8017,10.4735,0;-8.0869,17.7581,0;-4.5634,12.9017,0;-6.3252,15.3299,0;.0519,8.1069,0;2.1741,4.7635,0;-1.3026,4.7674,0;2.168,6.2703,0;-1.3046,3.2625,0;2.1492,7.9537,0;1.6576,9.4651,0;-.4332,6.27,0;1.3068,3.2644,0;-.0216,10.3284,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-9.0789,18.2739,0;-8.2695,18.8612,0;-8.9678,18.9722,0;-2.9842,11.5765,0;-3.7936,10.9893,0;-7.9044,16.6551,0;-7.095,17.2423,0;-4.3809,11.7987,0;-3.5715,12.3859,0;-6.5077,16.4329,0;-7.3171,15.8457,0;-4.746,14.0047,0;-5.5554,13.4175,0;-6.1426,14.2269,0;-5.3332,14.8141,0;

Duplicates CHEMBL5196964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196964.sdf

Formula	C₃₀H₃₄N₂O₅S
MW	534.67
InChIKey	UNZVYNIFKZBIPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.39
logP	5.75338
PSA	109.26
MR	154.353
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.80017
PM7_Total_Energy_ev	-6166.82033
PM7_Electronic_Energy_ev	-56456.6911
PM7_Dipole_Debye	4.40268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.964
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	542.93
PM7_COSMO_Volue_cubic_ang	656.88
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	7.964
PM7_Energy_Gap_ev	6.645
PM7_Global_Hardness_ev	3.3225
PM7_Global_Softness_ev	0.3009781790820166
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.830625
PM7_Electrophilicity_ev	3.242065048908954
OPENEYE_Name	2-[2-(2-methoxyethoxy)ethoxy]ethyl (~{E})-2-cyano-3-[5-[6-(1-piperidyl)-2-naphthyl]-2-thienyl]prop-2-enoate
SMILES	C(#N)C(=Cc1ccc(s1)c2ccc3cc(ccc3c2)N4CCCCC4)C(=O)OCCOCCOCCOC
Canonical_SMILES	COCCOCCOCCOC(=O)/C(=C/c1ccc(s1)c1ccc2c(c1)ccc(c2)N1CCCCC1)/C#N
InChI	1/C30H34N2O5S/c1-34-13-14-35-15-16-36-17-18-37-30(33)26(22-31)21-28-9-10-29(38-28)25-6-5-24-20-27(8-7-23(24)19-25)32-11-3-2-4-12-32/h5-10,19-21H,2-4,11-18H2,1H3
InChI_3D	1S/C30H34N2O5S/c1-34-13-14-35-15-16-36-17-18-37-30(33)26(22-31)21-28-9-10-29(38-28)25-6-5-24-20-27(8-7-23(24)19-25)32-11-3-2-4-12-32/h5-10,19-21H,2-4,11-18H2,1H3/b26-21+
AuxInfo	1/0/N:24,19,20,21,2,4,3,5,7,6,22,23,26,28,30,29,27,25,8,9,16,1,10,11,12,17,13,15,14,18,31,32,33,35,37,36,34,38/E:(3,4)(11,12)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s6;;;s3s8;s2s9d10;s4d8;s5d9;d6s12;d7;s15;s1w16;s17;;s19;s19;s20;s21;;;;s25;s26;;s29;t1;s13s22s23;d18;s18s25;s24s26;s27s29;s28s30;s14s15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-1.6272,8.8547,0;1.7412,5.0136,0;-.8697,4.5172,0;1.7357,6.0192,0;-.8715,3.5124,0;1.6737,8.1085,0;1.3636,9.0607,0;-.0004,6.0198,0;.8732,3.5133,0;-.0041,5.0181,0;.8673,4.5162,0;.8648,6.5223,0;0,3.0104,0;.8637,7.5223,0;.362,9.0624,0;-.2253,9.8718,0;-1.2198,9.7679,0;-1.8071,10.5773,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6742,18.5675,0;-3.3889,11.2829,0;-7.4997,16.9487,0;-3.9762,12.0923,0;-6.9124,16.1393,0;-5.1507,13.7111,0;-5.7379,14.5205,0;-2.0345,7.9414,0;0,2.0104,0;-1.3998,11.4906,0;-2.8017,10.4735,0;-8.0869,17.7581,0;-4.5634,12.9017,0;-6.3252,15.3299,0;.0519,8.1069,0;2.1741,4.7635,0;-1.3026,4.7674,0;2.168,6.2703,0;-1.3046,3.2625,0;2.1492,7.9537,0;1.6576,9.4651,0;-.4332,6.27,0;1.3068,3.2644,0;-.0216,10.3284,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-9.0789,18.2739,0;-8.2695,18.8612,0;-8.9678,18.9722,0;-2.9842,11.5765,0;-3.7936,10.9893,0;-7.9044,16.6551,0;-7.095,17.2423,0;-4.3809,11.7987,0;-3.5715,12.3859,0;-6.5077,16.4329,0;-7.3171,15.8457,0;-4.746,14.0047,0;-5.5554,13.4175,0;-6.1426,14.2269,0;-5.3332,14.8141,0;
Duplicates	CHEMBL5196964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196964.sdf