CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194610_s0 (2537230)

Formula C₂₉H₃₀N₂O₂S

MW 470.63

InChIKey OTPAZRQSTJPHSE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 6.5512

PSA 74.71

MR 142.925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.31709

PM7_Total_Energy_ev -5106.1048

PM7_Electronic_Energy_ev -49777.67244

PM7_Dipole_Debye 3.14203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 460.5

PM7_COSMO_Volue_cubic_ang 615.08

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 2.975631290960801

OPENEYE_Name 3-[(2~{S})-3-(4-cyclopropylphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4ccc(cc4)C5CC5

Canonical_SMILES O=C1CS[C@H](N1c1ccc(cc1)C1CC1)c1cccc(c1)C(=O)NCCCCc1ccccc1

InChI 1/C29H30N2O2S/c32-27-20-34-29(31(27)26-16-14-23(15-17-26)22-12-13-22)25-11-6-10-24(19-25)28(33)30-18-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-11,14-17,19,22,29H,4-5,9,12-13,18,20H2,(H,30,33)/f/h30H

InChI_3D 1S/C29H30N2O2S/c32-27-20-34-29(31(27)26-16-14-23(15-17-26)22-12-13-22)25-11-6-10-24(19-25)28(33)30-18-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-11,14-17,19,22,29H,4-5,9,12-13,18,20H2,(H,30,33)/t29-/m0/s1

AuxInfo 1/1/N:1,2,3,27,28,4,9,10,26,5,6,22,23,7,8,11,12,29,13,21,17,24,15,14,16,18,19,20,25,31,30,32,33,34/E:(2,3)(7,8)(12,13)(14,15)(16,17)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;s5d13;s7d8;d6s13;d9s10;s11d12;;s14;s19;;s22;s15s22s23;s16;s17;s26;s27;s28;s18s19s25;s20s29;d19;d20;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;1.7737,-2.5438,0;3.1785,-1.5256,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.3174,2.6914,0;1.8209,3.5614,0;2.7681,-2.4375,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;;1.323,4.4286,0;-.3065,.9519,0;3.0988,-4.5748,0;4.0687,-4.8182,0;3.7951,-3.8544,0;1.3131,.9519,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;1.5705,-3.0006,0;3.6759,-1.4746,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.6866,-1.783,0;2.7939,-.2557,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;2.8949,-5.0314,0;2.6845,-4.2949,0;4.5661,-4.7671,0;4.0329,-5.3169,0;4.2449,-3.6361,0;1.7695,.7478,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;

Duplicates CHEMBL5194610_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194610_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194610_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194610_s0.sdf

Formula	C₂₉H₃₀N₂O₂S
MW	470.63
InChIKey	OTPAZRQSTJPHSE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	6.5512
PSA	74.71
MR	142.925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.31709
PM7_Total_Energy_ev	-5106.1048
PM7_Electronic_Energy_ev	-49777.67244
PM7_Dipole_Debye	3.14203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	460.5
PM7_COSMO_Volue_cubic_ang	615.08
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	2.975631290960801
OPENEYE_Name	3-[(2~{S})-3-(4-cyclopropylphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4ccc(cc4)C5CC5
Canonical_SMILES	O=C1CS[C@H](N1c1ccc(cc1)C1CC1)c1cccc(c1)C(=O)NCCCCc1ccccc1
InChI	1/C29H30N2O2S/c32-27-20-34-29(31(27)26-16-14-23(15-17-26)22-12-13-22)25-11-6-10-24(19-25)28(33)30-18-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-11,14-17,19,22,29H,4-5,9,12-13,18,20H2,(H,30,33)/f/h30H
InChI_3D	1S/C29H30N2O2S/c32-27-20-34-29(31(27)26-16-14-23(15-17-26)22-12-13-22)25-11-6-10-24(19-25)28(33)30-18-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-11,14-17,19,22,29H,4-5,9,12-13,18,20H2,(H,30,33)/t29-/m0/s1
AuxInfo	1/1/N:1,2,3,27,28,4,9,10,26,5,6,22,23,7,8,11,12,29,13,21,17,24,15,14,16,18,19,20,25,31,30,32,33,34/E:(2,3)(7,8)(12,13)(14,15)(16,17)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;s5d13;s7d8;d6s13;d9s10;s11d12;;s14;s19;;s22;s15s22s23;s16;s17;s26;s27;s28;s18s19s25;s20s29;d19;d20;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;1.7737,-2.5438,0;3.1785,-1.5256,0;-1.6667,9.6396,0;-3.1714,8.7758,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.3174,2.6914,0;1.8209,3.5614,0;2.7681,-2.4375,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;;1.323,4.4286,0;-.3065,.9519,0;3.0988,-4.5748,0;4.0687,-4.8182,0;3.7951,-3.8544,0;1.3131,.9519,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;1.5705,-3.0006,0;3.6759,-1.4746,0;-1.1667,9.6398,0;-3.4238,8.3441,0;.6866,-1.783,0;2.7939,-.2557,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;2.8949,-5.0314,0;2.6845,-4.2949,0;4.5661,-4.7671,0;4.0329,-5.3169,0;4.2449,-3.6361,0;1.7695,.7478,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;
Duplicates	CHEMBL5194610_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194610_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194610_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194610_s0.sdf