CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199353 (2542310)

Formula C₃₀H₂₅N₃O₅S

MW 539.6

InChIKey QXTPBRKTCUTGBZ-OKPOJWAQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 5.9063

PSA 126.75

MR 147.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.36753

PM7_Total_Energy_ev -6230.97319

PM7_Electronic_Energy_ev -54022.86398

PM7_Dipole_Debye 2.80924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 535.74

PM7_COSMO_Volue_cubic_ang 617.84

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.234561788013868

OPENEYE_Name ~{N}-cyclopropyl-2-[2-[8-(methanesulfonamido)-6,6-dimethyl-11-oxo-naphtho[2,3-b]benzofuran-3-yl]ethynyl]pyridine-4-carboxamide

SMILES C(#Cc1cc(ccn1)C(=O)NC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)NS(=O)(=O)C)(C)C

Canonical_SMILES O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)C(=O)NC1CC1)(C)C)NS(=O)(=O)C

InChI 1/C30H25N3O5S/c1-30(2)24-16-21(33-39(3,36)37)9-11-22(24)27(34)26-23-10-5-17(14-25(23)38-28(26)30)4-6-20-15-18(12-13-31-20)29(35)32-19-7-8-19/h5,9-16,19,33H,7-8H2,1-3H3,(H,32,35)/f/h32H

InChI_3D 1S/C30H25N3O5S/c1-30(2)24-16-21(33-39(3,36)37)9-11-22(24)27(34)26-23-10-5-17(14-25(23)38-28(26)30)4-6-20-15-18(12-13-31-20)29(35)32-19-7-8-19/h5,9-16,19,33H,7-8H2,1-3H3,(H,32,35)

AuxInfo 1/1/N:28,29,30,1,3,2,24,25,6,4,5,7,11,8,9,10,12,17,26,13,19,15,14,18,20,16,22,21,23,27,31,33,32,34,35,36,37,38,39/E:(1,2)(7,8)(36,37)/F:m/E:m/CRV:39.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s7d9;s10d15;s6d10;s8d14;d16;s15s16;s17;;s24;s24s25;s18s21;s27;s27;;s11d13;s19;s23s26;d22;d23;;;s20s21;s30s32d36d37;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/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;0,-1,0;1.8526,-2.6747,0;1.2101,-3.441,0;.866,-2.5,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;13.6678,3.0718,0;0,2.0104,0;11.9318,2.0786,0;.866,-1.5,0;7.8237,5.4796,0;-.866,-1.5,0;13.2964,1.7072,0;12.3032,3.4431,0;6.0759,2.4734,0;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;2.2856,-2.9247,0;2.0237,-2.2049,0;.7773,-3.6914,0;1.5317,-3.8238,0;.3737,-2.5872,0;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;11.9299,1.5786,0;1.299,-1.25,0;

Duplicates CHEMBL5199353

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199353.sdf

Formula	C₃₀H₂₅N₃O₅S
MW	539.6
InChIKey	QXTPBRKTCUTGBZ-OKPOJWAQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	5.9063
PSA	126.75
MR	147.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.36753
PM7_Total_Energy_ev	-6230.97319
PM7_Electronic_Energy_ev	-54022.86398
PM7_Dipole_Debye	2.80924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	535.74
PM7_COSMO_Volue_cubic_ang	617.84
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.234561788013868
OPENEYE_Name	~{N}-cyclopropyl-2-[2-[8-(methanesulfonamido)-6,6-dimethyl-11-oxo-naphtho[2,3-b]benzofuran-3-yl]ethynyl]pyridine-4-carboxamide
SMILES	C(#Cc1cc(ccn1)C(=O)NC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)NS(=O)(=O)C)(C)C
Canonical_SMILES	O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)C(=O)NC1CC1)(C)C)NS(=O)(=O)C
InChI	1/C30H25N3O5S/c1-30(2)24-16-21(33-39(3,36)37)9-11-22(24)27(34)26-23-10-5-17(14-25(23)38-28(26)30)4-6-20-15-18(12-13-31-20)29(35)32-19-7-8-19/h5,9-16,19,33H,7-8H2,1-3H3,(H,32,35)/f/h32H
InChI_3D	1S/C30H25N3O5S/c1-30(2)24-16-21(33-39(3,36)37)9-11-22(24)27(34)26-23-10-5-17(14-25(23)38-28(26)30)4-6-20-15-18(12-13-31-20)29(35)32-19-7-8-19/h5,9-16,19,33H,7-8H2,1-3H3,(H,32,35)
AuxInfo	1/1/N:28,29,30,1,3,2,24,25,6,4,5,7,11,8,9,10,12,17,26,13,19,15,14,18,20,16,22,21,23,27,31,33,32,34,35,36,37,38,39/E:(1,2)(7,8)(36,37)/F:m/E:m/CRV:39.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s7d9;s10d15;s6d10;s8d14;d16;s15s16;s17;;s24;s24s25;s18s21;s27;s27;;s11d13;s19;s23s26;d22;d23;;;s20s21;s30s32d36d37;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/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;0,-1,0;1.8526,-2.6747,0;1.2101,-3.441,0;.866,-2.5,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;13.6678,3.0718,0;0,2.0104,0;11.9318,2.0786,0;.866,-1.5,0;7.8237,5.4796,0;-.866,-1.5,0;13.2964,1.7072,0;12.3032,3.4431,0;6.0759,2.4734,0;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;2.2856,-2.9247,0;2.0237,-2.2049,0;.7773,-3.6914,0;1.5317,-3.8238,0;.3737,-2.5872,0;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;11.9299,1.5786,0;1.299,-1.25,0;
Duplicates	CHEMBL5199353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199353.sdf