CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106361_s0_p0 (6693)

Formula C₃₀H₃₂N₂O₅S

MW 532.65

InChIKey FYSARLZBTIDTIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.32

logP 6.5724

PSA 85.48

MR 152.777

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.64439

PM7_Total_Energy_ev -6140.3271

PM7_Electronic_Energy_ev -64255.40746

PM7_Dipole_Debye 4.74867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 472.52

PM7_COSMO_Volue_cubic_ang 643.62

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.1539639130434782

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

SMILES c1ccc2c(c1)cccc2S(=O)(=O)N3c4ccccc4OC(C3)CCNCCc5ccc(c(c5)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCNCC[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

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/t24-/m0/s1

AuxInfo 1/0/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)/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.912,7.0653,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;3.4744,-4.5058,0;1.5811,5.952,0;1.7353,-5.5089,0;1.7367,-4.5032,0;2.5713,6.1251,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;.9316,6.7191,0;2.6035,-3.9989,0;3.4748,.0023,0;3.4735,1.0079,0;.9891,9.3682,0;-.6951,7.3139,0;3.214,5.3591,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;2.6038,-.4989,0;4.4996,3.827,0;1.6037,-2.2488,0;3.6037,-2.249,0;2.6012,1.5123,0;.6429,8.43,0;-.0535,6.5469,0;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;3.4045,7.1514,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;3.9081,-4.2569,0;1.4108,5.4819,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;2.831,5.0377,0;3.5971,5.6805,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;

Duplicates CHEMBL106361_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p0.sdf

Formula	C₃₀H₃₂N₂O₅S
MW	532.65
InChIKey	FYSARLZBTIDTIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.32
logP	6.5724
PSA	85.48
MR	152.777
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.64439
PM7_Total_Energy_ev	-6140.3271
PM7_Electronic_Energy_ev	-64255.40746
PM7_Dipole_Debye	4.74867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	472.52
PM7_COSMO_Volue_cubic_ang	643.62
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.1539639130434782
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-[2-[(2~{S},4~{R})-4-(1-naphthylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ethanamine
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)N3c4ccccc4OC(C3)CCNCCc5ccc(c(c5)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCNCC[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
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/t24-/m0/s1
AuxInfo	1/0/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)/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.912,7.0653,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;3.4744,-4.5058,0;1.5811,5.952,0;1.7353,-5.5089,0;1.7367,-4.5032,0;2.5713,6.1251,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;.9316,6.7191,0;2.6035,-3.9989,0;3.4748,.0023,0;3.4735,1.0079,0;.9891,9.3682,0;-.6951,7.3139,0;3.214,5.3591,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;2.6038,-.4989,0;4.4996,3.827,0;1.6037,-2.2488,0;3.6037,-2.249,0;2.6012,1.5123,0;.6429,8.43,0;-.0535,6.5469,0;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;3.4045,7.1514,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;3.9081,-4.2569,0;1.4108,5.4819,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;2.831,5.0377,0;3.5971,5.6805,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;
Duplicates	CHEMBL106361_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106361_s0_p0.sdf