CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199002 (2541953)

Formula C₃₀H₂₆N₂O₅S

MW 526.61

InChIKey CNWIKXJNZAJWKF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 6.412

PSA 106.88

MR 145.882

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.17884

PM7_Total_Energy_ev -6057.99478

PM7_Electronic_Energy_ev -52387.43392

PM7_Dipole_Debye 4.29875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 528.78

PM7_COSMO_Volue_cubic_ang 606.42

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 3.1743769111249223

OPENEYE_Name ~{N}-[3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-11-oxo-naphtho[3,2-b]benzofuran-8-yl]methanesulfonamide

SMILES C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)NS(=O)(=O)C)(C)C

Canonical_SMILES O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)NS(=O)(=O)C

InChI 1/C30H26N2O5S/c1-30(2)25-16-21(32-38(3,34)35)9-11-23(25)28(33)27-24-10-7-18(14-26(24)37-29(27)30)6-8-20-15-22(12-13-31-20)36-17-19-4-5-19/h7,9-16,19,32H,4-5,17H2,1-3H3

InChI_3D 1S/C30H26N2O5S/c1-30(2)25-16-21(32-38(3,34)35)9-11-23(25)28(33)27-24-10-7-18(14-26(24)37-29(27)30)6-8-20-15-22(12-13-31-20)36-17-19-4-5-19/h7,9-16,19,32H,4-5,17H2,1-3H3

AuxInfo 1/0/N:27,28,29,23,24,1,3,2,6,4,5,7,11,8,9,10,30,12,25,13,18,20,15,14,17,19,16,22,21,26,31,32,33,34,35,37,36,38/E:(1,2)(4,5)(34,35)/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s6d10;s8d14;s7d9;d16;s15s16;;s23;s23s24;s17s21;s26;s26;;s25;s11d13;s18;d22;;;s19s21;s20s30;s29s32d34d35;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;/rC:2.6025,2.4976,0;1.735,2.0001,0;3.4732,4.0042,0;4.3472,4.5008,0;9.5536,4.4734,0;10.4217,3.9705,0;-.8675,.4975,0;4.3359,2.4919,0;.8675,.4975,0;9.5447,2.461,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2124,3.9932,0;8.6841,3.9756,0;6.9497,3.9847,0;8.6773,2.9683,0;10.4197,2.9594,0;5.2044,2.9878,0;;6.9406,2.9794,0;7.8188,4.4796,0;2.0396,-3.3167,0;3.0245,-3.1434,0;2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;13.6678,3.0718,0;.866,-1.5,0;0,2.0104,0;11.9318,2.0786,0;7.8237,5.4796,0;13.2964,1.7072,0;12.3032,3.4431,0;6.0759,2.4734,0;0,-1,0;12.7998,2.5752,0;3.0414,4.2564,0;4.3507,5.0008,0;9.5548,4.9734,0;10.8551,4.2198,0;-1.3001,.2469,0;4.334,1.9919,0;1.3001,.2469,0;9.5419,1.961,0;-1.3012,1.7514,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;2.7032,-1.9922,0;8.8282,2.0198,0;8.0582,1.3817,0;8.7622,1.3158,0;7.0514,.8141,0;6.29,1.4624,0;6.3466,.7575,0;13.4194,3.5058,0;13.9161,2.6378,0;14.1017,3.3201,0;.616,-1.933,0;1.116,-1.067,0;11.9299,1.5786,0;

Duplicates CHEMBL5199002

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199002.sdf

Formula	C₃₀H₂₆N₂O₅S
MW	526.61
InChIKey	CNWIKXJNZAJWKF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	6.412
PSA	106.88
MR	145.882
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.17884
PM7_Total_Energy_ev	-6057.99478
PM7_Electronic_Energy_ev	-52387.43392
PM7_Dipole_Debye	4.29875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	528.78
PM7_COSMO_Volue_cubic_ang	606.42
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	3.1743769111249223
OPENEYE_Name	~{N}-[3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-11-oxo-naphtho[3,2-b]benzofuran-8-yl]methanesulfonamide
SMILES	C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)NS(=O)(=O)C)(C)C
Canonical_SMILES	O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)NS(=O)(=O)C
InChI	1/C30H26N2O5S/c1-30(2)25-16-21(32-38(3,34)35)9-11-23(25)28(33)27-24-10-7-18(14-26(24)37-29(27)30)6-8-20-15-22(12-13-31-20)36-17-19-4-5-19/h7,9-16,19,32H,4-5,17H2,1-3H3
InChI_3D	1S/C30H26N2O5S/c1-30(2)25-16-21(32-38(3,34)35)9-11-23(25)28(33)27-24-10-7-18(14-26(24)37-29(27)30)6-8-20-15-22(12-13-31-20)36-17-19-4-5-19/h7,9-16,19,32H,4-5,17H2,1-3H3
AuxInfo	1/0/N:27,28,29,23,24,1,3,2,6,4,5,7,11,8,9,10,30,12,25,13,18,20,15,14,17,19,16,22,21,26,31,32,33,34,35,37,36,38/E:(1,2)(4,5)(34,35)/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s6d10;s8d14;s7d9;d16;s15s16;;s23;s23s24;s17s21;s26;s26;;s25;s11d13;s18;d22;;;s19s21;s20s30;s29s32d34d35;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;/rC:2.6025,2.4976,0;1.735,2.0001,0;3.4732,4.0042,0;4.3472,4.5008,0;9.5536,4.4734,0;10.4217,3.9705,0;-.8675,.4975,0;4.3359,2.4919,0;.8675,.4975,0;9.5447,2.461,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2124,3.9932,0;8.6841,3.9756,0;6.9497,3.9847,0;8.6773,2.9683,0;10.4197,2.9594,0;5.2044,2.9878,0;;6.9406,2.9794,0;7.8188,4.4796,0;2.0396,-3.3167,0;3.0245,-3.1434,0;2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;13.6678,3.0718,0;.866,-1.5,0;0,2.0104,0;11.9318,2.0786,0;7.8237,5.4796,0;13.2964,1.7072,0;12.3032,3.4431,0;6.0759,2.4734,0;0,-1,0;12.7998,2.5752,0;3.0414,4.2564,0;4.3507,5.0008,0;9.5548,4.9734,0;10.8551,4.2198,0;-1.3001,.2469,0;4.334,1.9919,0;1.3001,.2469,0;9.5419,1.961,0;-1.3012,1.7514,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;2.7032,-1.9922,0;8.8282,2.0198,0;8.0582,1.3817,0;8.7622,1.3158,0;7.0514,.8141,0;6.29,1.4624,0;6.3466,.7575,0;13.4194,3.5058,0;13.9161,2.6378,0;14.1017,3.3201,0;.616,-1.933,0;1.116,-1.067,0;11.9299,1.5786,0;
Duplicates	CHEMBL5199002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199002.sdf