CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199093_p7 (2542039)

Formula C₂₅H₃₂NO₄S

MW 442.59

InChIKey DZTBSOCBCFAKHY-UGIBCBSPNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

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 4.39

logP 5.8428

PSA 65.42

MR 128.308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.06427

PM7_Total_Energy_ev -5039.49739

PM7_Electronic_Energy_ev -45809.11406

PM7_Dipole_Debye 18.41065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -3.851

PM7_COSMO_Area_square_ang 448.38

PM7_COSMO_Volue_cubic_ang 539.53

PM7_Electron_Affinity_ev 3.851

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 7.706771970524017

OPENEYE_Name (2~{E})-2-[(1-benzylpiperidin-1-ium-4-yl)methylene]-7,8-dimethoxy-4,5-dihydro-3~{H}-1$l^{6}-benzothiepine 1,1-dioxide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)C=C3CCCc4cc(c(cc4S3(=O)=O)OC)OC

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

InChI 1/C25H31NO4S/c1-29-23-16-21-9-6-10-22(31(27,28)25(21)17-24(23)30-2)15-19-11-13-26(14-12-19)18-20-7-4-3-5-8-20/h3-5,7-8,15-17,19H,6,9-14,18H2,1-2H3/p+1/fC25H32NO4S/h26H/q+1

InChI_3D 1S/C25H31NO4S/c1-29-23-16-21-9-6-10-22(31(27,28)25(21)17-24(23)30-2)15-19-11-13-26(14-12-19)18-20-7-4-3-5-8-20/h3-5,7-8,15-17,19H,6,9-14,18H2,1-2H3/p+1/b22-15+

AuxInfo 1/1/N:23,24,1,2,3,17,4,5,15,16,18,19,20,21,14,6,7,25,22,9,8,13,10,11,12,26,27,28,29,30,31/E:(4,5)(7,8)(11,12)(13,14)(27,28)/F:m/E:m/CRV:31.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;w13;s8;s13;s15s16;;;s18;s19;s14s18s19;;;s9;s20s21s25;;;s10s23;s11s24;s12s13d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/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;.522,-5.5463,0;2.2363,-4.4945,0;.5001,-4.5437,0;-1.7718,4.1135,0;1.4087,-6.0248,0;2.2658,-5.499,0;1.3572,-4.0179,0;.7807,-2.281,0;1.1236,-1.3417,0;-.4582,-4.1991,0;-.227,-2.3846,0;-.7809,-3.2356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.5846,-7.5482,0;3.1735,-6.9741,0;-1.1275,3.3488,0;0,2.0104,0;2.4234,-3.3532,0;2.0298,-2.1711,0;1.4364,-7.0244,0;3.1455,-5.9745,0;1.4844,-3.0093,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;.0954,-5.8071,0;2.6621,-4.2325,0;1.6161,-1.2553,0;-.9557,-4.2492,0;-.5192,-4.6953,0;-.1651,-1.8884,0;-.6966,-2.2129,0;-1.129,-2.8768,0;-1.208,-3.4956,0;-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;.3227,-7.1223,0;.1587,-7.8101,0;.8465,-7.9741,0;2.6737,-6.9881,0;3.6733,-6.9601,0;3.1875,-7.4739,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5199093_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199093_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199093_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199093_p7.sdf

Formula	C₂₅H₃₂NO₄S
MW	442.59
InChIKey	DZTBSOCBCFAKHY-UGIBCBSPNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
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	4.39
logP	5.8428
PSA	65.42
MR	128.308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.06427
PM7_Total_Energy_ev	-5039.49739
PM7_Electronic_Energy_ev	-45809.11406
PM7_Dipole_Debye	18.41065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-3.851
PM7_COSMO_Area_square_ang	448.38
PM7_COSMO_Volue_cubic_ang	539.53
PM7_Electron_Affinity_ev	3.851
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	7.706771970524017
OPENEYE_Name	(2~{E})-2-[(1-benzylpiperidin-1-ium-4-yl)methylene]-7,8-dimethoxy-4,5-dihydro-3~{H}-1$l^{6}-benzothiepine 1,1-dioxide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)C=C3CCCc4cc(c(cc4S3(=O)=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CCC/C(=C[C@@H]1CC[N@@H+](CC1)Cc1ccccc1)/S2(=O)=O
InChI	1/C25H31NO4S/c1-29-23-16-21-9-6-10-22(31(27,28)25(21)17-24(23)30-2)15-19-11-13-26(14-12-19)18-20-7-4-3-5-8-20/h3-5,7-8,15-17,19H,6,9-14,18H2,1-2H3/p+1/fC25H32NO4S/h26H/q+1
InChI_3D	1S/C25H31NO4S/c1-29-23-16-21-9-6-10-22(31(27,28)25(21)17-24(23)30-2)15-19-11-13-26(14-12-19)18-20-7-4-3-5-8-20/h3-5,7-8,15-17,19H,6,9-14,18H2,1-2H3/p+1/b22-15+
AuxInfo	1/1/N:23,24,1,2,3,17,4,5,15,16,18,19,20,21,14,6,7,25,22,9,8,13,10,11,12,26,27,28,29,30,31/E:(4,5)(7,8)(11,12)(13,14)(27,28)/F:m/E:m/CRV:31.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;w13;s8;s13;s15s16;;;s18;s19;s14s18s19;;;s9;s20s21s25;;;s10s23;s11s24;s12s13d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/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;.522,-5.5463,0;2.2363,-4.4945,0;.5001,-4.5437,0;-1.7718,4.1135,0;1.4087,-6.0248,0;2.2658,-5.499,0;1.3572,-4.0179,0;.7807,-2.281,0;1.1236,-1.3417,0;-.4582,-4.1991,0;-.227,-2.3846,0;-.7809,-3.2356,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.5846,-7.5482,0;3.1735,-6.9741,0;-1.1275,3.3488,0;0,2.0104,0;2.4234,-3.3532,0;2.0298,-2.1711,0;1.4364,-7.0244,0;3.1455,-5.9745,0;1.4844,-3.0093,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;.0954,-5.8071,0;2.6621,-4.2325,0;1.6161,-1.2553,0;-.9557,-4.2492,0;-.5192,-4.6953,0;-.1651,-1.8884,0;-.6966,-2.2129,0;-1.129,-2.8768,0;-1.208,-3.4956,0;-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;.3227,-7.1223,0;.1587,-7.8101,0;.8465,-7.9741,0;2.6737,-6.9881,0;3.6733,-6.9601,0;3.1875,-7.4739,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5199093_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199093_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199093_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199093_p7.sdf