CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197334_p7 (2540203)

Formula C₂₄H₃₀NO₄S

MW 428.57

InChIKey MYMDFTQHFOQKQH-HWZVTHDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 5.4527

PSA 65.42

MR 123.501

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.14542

PM7_Total_Energy_ev -4889.5852

PM7_Electronic_Energy_ev -42282.00385

PM7_Dipole_Debye 18.09512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.549

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 442.53

PM7_COSMO_Volue_cubic_ang 517.13

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 10.549

PM7_Energy_Gap_ev 6.706

PM7_Global_Hardness_ev 3.353

PM7_Global_Softness_ev 0.29824038174768863

PM7_Chemical_Potential_ev -7.196

PM7_Electronigativity_ev 7.196

PM7_Back_Donation_Energy_ev -0.83825

PM7_Electrophilicity_ev 7.72180375782881

OPENEYE_Name (2~{E})-2-[(1-benzylpiperidin-1-ium-4-yl)methylene]-6,7-dimethoxy-3,4-dihydrothiochromene 1,1-dioxide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)C=C3CCc4cc(c(cc4S3(=O)=O)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)CC/C(=C[C@@H]1CC[N@@H+](CC1)Cc1ccccc1)/S2(=O)=O

InChI 1/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3/p+1/fC24H30NO4S/h25H/q+1

InChI_3D 1S/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3/p+1/b21-14+

AuxInfo 1/1/N:22,23,1,2,3,4,5,15,16,17,18,19,20,14,6,7,24,21,9,8,13,10,11,12,25,26,27,28,29,30/E:(4,5)(6,7)(10,11)(12,13)(26,27)/F:m/E:m/CRV:30.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;w13;s8;s13s15;;;s17;s18;s14s17s18;;;s9;s19s20s24;;;s10s22;s11s23;s12s13d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.254,-5.1081,0;1.7282,-4.7653,0;.0875,-4.1681,0;-1.7718,4.1135,0;.3845,-5.8785,0;1.3755,-5.7072,0;1.0794,-3.9952,0;.7807,-2.281,0;1.1236,-1.3417,0;-.5549,-3.3998,0;-.2114,-2.4539,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.9476,-6.9856,0;1.6655,-7.4148,0;-1.1275,3.3488,0;0,2.0104,0;2.2931,-3.558,0;2.0739,-2.2894,0;.038,-6.8166,0;2.0134,-6.4773,0;1.4293,-3.054,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-.7466,-5.1935,0;2.2209,-4.6803,0;1.6161,-1.2553,0;-.9878,-3.1497,0;-.8766,-3.7825,0;-.2109,-1.9539,0;-.7038,-2.367,0;-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;-.321,-.3833,0;-1.0321,-6.4928,0;-.8632,-7.4784,0;-1.4405,-7.0701,0;1.1967,-7.2408,0;2.1342,-7.5887,0;1.4915,-7.8835,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5197334_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p7.sdf

Formula	C₂₄H₃₀NO₄S
MW	428.57
InChIKey	MYMDFTQHFOQKQH-HWZVTHDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	5.4527
PSA	65.42
MR	123.501
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.14542
PM7_Total_Energy_ev	-4889.5852
PM7_Electronic_Energy_ev	-42282.00385
PM7_Dipole_Debye	18.09512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.549
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	442.53
PM7_COSMO_Volue_cubic_ang	517.13
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	10.549
PM7_Energy_Gap_ev	6.706
PM7_Global_Hardness_ev	3.353
PM7_Global_Softness_ev	0.29824038174768863
PM7_Chemical_Potential_ev	-7.196
PM7_Electronigativity_ev	7.196
PM7_Back_Donation_Energy_ev	-0.83825
PM7_Electrophilicity_ev	7.72180375782881
OPENEYE_Name	(2~{E})-2-[(1-benzylpiperidin-1-ium-4-yl)methylene]-6,7-dimethoxy-3,4-dihydrothiochromene 1,1-dioxide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)C=C3CCc4cc(c(cc4S3(=O)=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CC/C(=C[C@@H]1CC[N@@H+](CC1)Cc1ccccc1)/S2(=O)=O
InChI	1/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3/p+1/fC24H30NO4S/h25H/q+1
InChI_3D	1S/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3/p+1/b21-14+
AuxInfo	1/1/N:22,23,1,2,3,4,5,15,16,17,18,19,20,14,6,7,24,21,9,8,13,10,11,12,25,26,27,28,29,30/E:(4,5)(6,7)(10,11)(12,13)(26,27)/F:m/E:m/CRV:30.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;w13;s8;s13s15;;;s17;s18;s14s17s18;;;s9;s19s20s24;;;s10s22;s11s23;s12s13d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.254,-5.1081,0;1.7282,-4.7653,0;.0875,-4.1681,0;-1.7718,4.1135,0;.3845,-5.8785,0;1.3755,-5.7072,0;1.0794,-3.9952,0;.7807,-2.281,0;1.1236,-1.3417,0;-.5549,-3.3998,0;-.2114,-2.4539,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.9476,-6.9856,0;1.6655,-7.4148,0;-1.1275,3.3488,0;0,2.0104,0;2.2931,-3.558,0;2.0739,-2.2894,0;.038,-6.8166,0;2.0134,-6.4773,0;1.4293,-3.054,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-.7466,-5.1935,0;2.2209,-4.6803,0;1.6161,-1.2553,0;-.9878,-3.1497,0;-.8766,-3.7825,0;-.2109,-1.9539,0;-.7038,-2.367,0;-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;-.321,-.3833,0;-1.0321,-6.4928,0;-.8632,-7.4784,0;-1.4405,-7.0701,0;1.1967,-7.2408,0;2.1342,-7.5887,0;1.4915,-7.8835,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5197334_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p7.sdf