CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191478 (2533811)

Formula C₃₀H₂₅NO₅S

MW 511.59

InChIKey KUUPPBMHNVAHSC-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.29

logP 5.9625

PSA 113.1

MR 143.699

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.0992

PM7_Total_Energy_ev -5860.13413

PM7_Electronic_Energy_ev -55339.4607

PM7_Dipole_Debye 3.46073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 463.09

PM7_COSMO_Volue_cubic_ang 601.87

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.1610813704496787

OPENEYE_Name 4-[(1~{S})-1-[[2-[2-(6-methoxy-2-naphthyl)ethynyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

SMILES C(#Cc1c(c2c(s1)COCC2)C(=O)NC(c3ccc(cc3)C(=O)O)C)c4ccc5cc(ccc5c4)OC

Canonical_SMILES COc1ccc2c(c1)ccc(c2)C#Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2

InChI 1/C30H25NO5S/c1-18(20-6-8-21(9-7-20)30(33)34)31-29(32)28-25-13-14-36-17-27(25)37-26(28)12-4-19-3-5-23-16-24(35-2)11-10-22(23)15-19/h3,5-11,15-16,18H,13-14,17H2,1-2H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C30H25NO5S/c1-18(20-6-8-21(9-7-20)30(33)34)31-29(32)28-25-13-14-36-17-27(25)37-26(28)12-4-19-3-5-23-16-24(35-2)11-10-22(23)15-19/h3,5-11,15-16,18H,13-14,17H2,1-2H3,(H,31,32)(H,33,34)/t18-/m0/s1

AuxInfo 1/1/N:28,29,3,1,4,8,9,6,7,5,10,2,25,27,11,12,26,30,13,20,17,15,16,21,19,14,22,18,23,24,31,32,33,35,36,34,37/E:(6,7)(8,9)(33,34)/F:28,29,3,1,4,8,9,6,7,5,10,2,25,27,11,12,26,30,13,20,17,15,16,21,19,14,22,18,23,24,31,32,35,33,36,34,37/E:(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d6;s7;d5;;;s1s3d11;s2;s5s11;s4s12d15;s6d7;d14;s18;s8d9;s10d12;d19;s18;s17;s19;s22;s25;;;s20s28;s23s30;d23;d24;s26s27;s24;s21s29;s14s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s35;/rC:5.2858,-.5035,0;4.2858,-.5035,0;6.7899,-1.3736,0;7.7955,-1.378,0;8.2887,1.2335,0;4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;9.2936,1.2365,0;6.7872,.3624,0;9.2947,-.5081,0;6.2858,-.5034,0;3.2858,-.5036,0;7.7889,.3674,0;8.2919,-.5035,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;4.8309,4.0853,0;9.7966,.3657,0;1.736,-1.0071,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;11.2956,1.2335,0;4.2901,2.421,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;10.7966,.3669,0;2.6938,-1.3184,0;6.5393,-1.8063,0;8.0461,-1.8106,0;8.038,1.6661,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;9.5429,1.6699,0;6.5365,.7949,0;9.5442,-.9415,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;10.8622,1.483,0;11.7289,.984,0;11.545,1.6668,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;

Duplicates CHEMBL5191478

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191478.sdf

Formula	C₃₀H₂₅NO₅S
MW	511.59
InChIKey	KUUPPBMHNVAHSC-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.29
logP	5.9625
PSA	113.1
MR	143.699
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.0992
PM7_Total_Energy_ev	-5860.13413
PM7_Electronic_Energy_ev	-55339.4607
PM7_Dipole_Debye	3.46073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	463.09
PM7_COSMO_Volue_cubic_ang	601.87
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.1610813704496787
OPENEYE_Name	4-[(1~{S})-1-[[2-[2-(6-methoxy-2-naphthyl)ethynyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	C(#Cc1c(c2c(s1)COCC2)C(=O)NC(c3ccc(cc3)C(=O)O)C)c4ccc5cc(ccc5c4)OC
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)C#Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2
InChI	1/C30H25NO5S/c1-18(20-6-8-21(9-7-20)30(33)34)31-29(32)28-25-13-14-36-17-27(25)37-26(28)12-4-19-3-5-23-16-24(35-2)11-10-22(23)15-19/h3,5-11,15-16,18H,13-14,17H2,1-2H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C30H25NO5S/c1-18(20-6-8-21(9-7-20)30(33)34)31-29(32)28-25-13-14-36-17-27(25)37-26(28)12-4-19-3-5-23-16-24(35-2)11-10-22(23)15-19/h3,5-11,15-16,18H,13-14,17H2,1-2H3,(H,31,32)(H,33,34)/t18-/m0/s1
AuxInfo	1/1/N:28,29,3,1,4,8,9,6,7,5,10,2,25,27,11,12,26,30,13,20,17,15,16,21,19,14,22,18,23,24,31,32,33,35,36,34,37/E:(6,7)(8,9)(33,34)/F:28,29,3,1,4,8,9,6,7,5,10,2,25,27,11,12,26,30,13,20,17,15,16,21,19,14,22,18,23,24,31,32,35,33,36,34,37/E:(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d6;s7;d5;;;s1s3d11;s2;s5s11;s4s12d15;s6d7;d14;s18;s8d9;s10d12;d19;s18;s17;s19;s22;s25;;;s20s28;s23s30;d23;d24;s26s27;s24;s21s29;s14s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s35;/rC:5.2858,-.5035,0;4.2858,-.5035,0;6.7899,-1.3736,0;7.7955,-1.378,0;8.2887,1.2335,0;4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;9.2936,1.2365,0;6.7872,.3624,0;9.2947,-.5081,0;6.2858,-.5034,0;3.2858,-.5036,0;7.7889,.3674,0;8.2919,-.5035,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;4.8309,4.0853,0;9.7966,.3657,0;1.736,-1.0071,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;11.2956,1.2335,0;4.2901,2.421,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;10.7966,.3669,0;2.6938,-1.3184,0;6.5393,-1.8063,0;8.0461,-1.8106,0;8.038,1.6661,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;9.5429,1.6699,0;6.5365,.7949,0;9.5442,-.9415,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;10.8622,1.483,0;11.7289,.984,0;11.545,1.6668,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;
Duplicates	CHEMBL5191478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191478.sdf