CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106361_s0_p7 (6694)

Formula C₃₀H₃₃N₂O₅S

MW 533.66

InChIKey FYSARLZBTIDTIN-AAMQFJSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.32

logP 5.1553

PSA 90.06

MR 154.034

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.49797

PM7_Total_Energy_ev -6147.91409

PM7_Electronic_Energy_ev -66012.87311

PM7_Dipole_Debye 15.6829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.012

PM7_LUMO_Energy_ev -3.279

PM7_COSMO_Area_square_ang 450.54

PM7_COSMO_Volue_cubic_ang 651.51

PM7_Electron_Affinity_ev 3.279

PM7_Ionization_Energy_ev 11.012

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -7.1455

PM7_Electronigativity_ev 7.1455

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 6.602634197594724

OPENEYE_Name 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2~{S},4~{R})-4-(1-naphthylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ammonium

SMILES c1ccc2c(c1)cccc2S(=O)(=O)N3c4ccccc4OC(C3)CC[NH2+]CCc5ccc(c(c5)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CC[NH2+]CC[C@@H]1Oc2ccccc2N(C1)S(=O)(=O)c1cccc2c1cccc2

InChI 1/C30H32N2O5S/c1-35-28-15-14-22(20-29(28)36-2)16-18-31-19-17-24-21-32(26-11-5-6-12-27(26)37-24)38(33,34)30-13-7-9-23-8-3-4-10-25(23)30/h3-15,20,24,31H,16-19,21H2,1-2H3/p+1/fC30H33N2O5S/h31H/q+1

InChI_3D 1S/C30H32N2O5S/c1-35-28-15-14-22(20-29(28)36-2)16-18-31-19-17-24-21-32(26-11-5-6-12-27(26)37-24)38(33,34)30-13-7-9-23-8-3-4-10-25(23)30/h3-15,20,24,31H,16-19,21H2,1-2H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,8,7,10,11,13,9,12,27,28,29,30,14,23,17,15,24,16,18,19,20,21,22,32,31,33,34,36,37,35,38/E:(33,34)/F:m/E:m/CRV:38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;;s3;s4;d9;s5;;d6s8;d7s15;s9d14;d10;d11s18;s12;s14d20;d13s16;;s23;;;s17;s24;s27;s28;s18s23;s29s30;;;s19s24;s20s25;s21s26;s22s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;/rC:-.0018,-5.5041,0;.001,-4.4985,0;;0,1.0056,0;3.473,-5.5115,0;.8647,-6.0043,0;.8702,-3.993,0;2.6006,-6.0102,0;9.5375,1.5839,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;3.4744,-4.5058,0;8.9465,-.0475,0;1.7353,-5.5089,0;1.7367,-4.5032,0;8.7705,.9422,0;1.7371,0,0;1.7358,1.0056,0;10.6547,.2562,0;9.8895,-.3955,0;2.6035,-3.9989,0;3.4748,.0023,0;3.4735,1.0079,0;12.3591,.5645,0;11.0047,-1.7207,0;7.8308,1.2842,0;4.0721,2.6524,0;6.8911,1.6263,0;5.0117,2.3103,0;2.6038,-.4989,0;5.9514,1.9683,0;1.6037,-2.2488,0;3.6037,-2.249,0;2.6012,1.5123,0;11.5959,-.0817,0;10.0645,-1.38,0;2.6037,-2.2489,0;-.4352,-5.7536,0;-.4321,-4.2485,0;-.4326,-.2506,0;-.4337,1.2543,0;3.9053,-5.7627,0;.8632,-6.5043,0;.8716,-3.493,0;2.5992,-6.5102,0;9.45,2.0761,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;3.9081,-4.2569,0;8.563,-.3683,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;12.6822,.1829,0;12.036,.9461,0;12.7407,.8876,0;11.175,-1.2506,0;10.8344,-2.1908,0;11.4748,-1.891,0;7.6598,.8144,0;8.0018,1.7541,0;4.2431,3.1222,0;3.6022,2.8234,0;6.7201,1.1564,0;7.0621,2.0961,0;5.1828,2.7802,0;4.8407,1.8405,0;5.7804,1.4984,0;6.1225,2.4381,0;

Duplicates CHEMBL106361_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p7.sdf

Formula	C₃₀H₃₃N₂O₅S
MW	533.66
InChIKey	FYSARLZBTIDTIN-AAMQFJSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.32
logP	5.1553
PSA	90.06
MR	154.034
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.49797
PM7_Total_Energy_ev	-6147.91409
PM7_Electronic_Energy_ev	-66012.87311
PM7_Dipole_Debye	15.6829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.012
PM7_LUMO_Energy_ev	-3.279
PM7_COSMO_Area_square_ang	450.54
PM7_COSMO_Volue_cubic_ang	651.51
PM7_Electron_Affinity_ev	3.279
PM7_Ionization_Energy_ev	11.012
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-7.1455
PM7_Electronigativity_ev	7.1455
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	6.602634197594724
OPENEYE_Name	2-(3,4-dimethoxyphenyl)ethyl-[2-[(2~{S},4~{R})-4-(1-naphthylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)N3c4ccccc4OC(C3)CC[NH2+]CCc5ccc(c(c5)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CC[NH2+]CC[C@@H]1Oc2ccccc2N(C1)S(=O)(=O)c1cccc2c1cccc2
InChI	1/C30H32N2O5S/c1-35-28-15-14-22(20-29(28)36-2)16-18-31-19-17-24-21-32(26-11-5-6-12-27(26)37-24)38(33,34)30-13-7-9-23-8-3-4-10-25(23)30/h3-15,20,24,31H,16-19,21H2,1-2H3/p+1/fC30H33N2O5S/h31H/q+1
InChI_3D	1S/C30H32N2O5S/c1-35-28-15-14-22(20-29(28)36-2)16-18-31-19-17-24-21-32(26-11-5-6-12-27(26)37-24)38(33,34)30-13-7-9-23-8-3-4-10-25(23)30/h3-15,20,24,31H,16-19,21H2,1-2H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,8,7,10,11,13,9,12,27,28,29,30,14,23,17,15,24,16,18,19,20,21,22,32,31,33,34,36,37,35,38/E:(33,34)/F:m/E:m/CRV:38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;;s3;s4;d9;s5;;d6s8;d7s15;s9d14;d10;d11s18;s12;s14d20;d13s16;;s23;;;s17;s24;s27;s28;s18s23;s29s30;;;s19s24;s20s25;s21s26;s22s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;/rC:-.0018,-5.5041,0;.001,-4.4985,0;;0,1.0056,0;3.473,-5.5115,0;.8647,-6.0043,0;.8702,-3.993,0;2.6006,-6.0102,0;9.5375,1.5839,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;3.4744,-4.5058,0;8.9465,-.0475,0;1.7353,-5.5089,0;1.7367,-4.5032,0;8.7705,.9422,0;1.7371,0,0;1.7358,1.0056,0;10.6547,.2562,0;9.8895,-.3955,0;2.6035,-3.9989,0;3.4748,.0023,0;3.4735,1.0079,0;12.3591,.5645,0;11.0047,-1.7207,0;7.8308,1.2842,0;4.0721,2.6524,0;6.8911,1.6263,0;5.0117,2.3103,0;2.6038,-.4989,0;5.9514,1.9683,0;1.6037,-2.2488,0;3.6037,-2.249,0;2.6012,1.5123,0;11.5959,-.0817,0;10.0645,-1.38,0;2.6037,-2.2489,0;-.4352,-5.7536,0;-.4321,-4.2485,0;-.4326,-.2506,0;-.4337,1.2543,0;3.9053,-5.7627,0;.8632,-6.5043,0;.8716,-3.493,0;2.5992,-6.5102,0;9.45,2.0761,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;3.9081,-4.2569,0;8.563,-.3683,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;12.6822,.1829,0;12.036,.9461,0;12.7407,.8876,0;11.175,-1.2506,0;10.8344,-2.1908,0;11.4748,-1.891,0;7.6598,.8144,0;8.0018,1.7541,0;4.2431,3.1222,0;3.6022,2.8234,0;6.7201,1.1564,0;7.0621,2.0961,0;5.1828,2.7802,0;4.8407,1.8405,0;5.7804,1.4984,0;6.1225,2.4381,0;
Duplicates	CHEMBL106361_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p7.sdf