CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108780_s0_p7 (9406)

Formula C₂₉H₃₂N₃O₅S

MW 534.65

InChIKey GVKKBFNUBOYVFQ-BNSQTRJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.13

logP 4.5503

PSA 102.95

MR 151.829

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.15776

PM7_Total_Energy_ev -6197.57498

PM7_Electronic_Energy_ev -63572.57826

PM7_Dipole_Debye 19.47901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.231

PM7_LUMO_Energy_ev -3.344

PM7_COSMO_Area_square_ang 479.58

PM7_COSMO_Volue_cubic_ang 637.54

PM7_Electron_Affinity_ev 3.344

PM7_Ionization_Energy_ev 11.231

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -7.2875

PM7_Electronigativity_ev 7.2875

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 6.733568688981869

OPENEYE_Name 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2~{S},4~{R})-4-(5-isoquinolylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ammonium

SMILES c1ccc2c(c1)N(CC(O2)CC[NH2+]CCc3ccc(c(c3)OC)OC)S(=O)(=O)c4cccc5c4ccnc5

Canonical_SMILES COc1ccc(cc1OC)CC[NH2+]CC[C@@H]1Oc2ccccc2N(C1)S(=O)(=O)c1cccc2c1ccnc2

InChI 1/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3/p+1/fC29H32N3O5S/h30H/q+1

InChI_3D 1S/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,4,6,7,9,5,8,26,27,10,28,29,12,11,13,22,16,14,23,15,17,18,19,20,21,32,30,31,33,34,36,37,35,38/E:(33,34)/F:m/E:m/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;;d10;;s4s13;s10d14;s5d11;d6;d7s17;s8;s11d19;d9s15;;s22;;;s16;s23;s26;s27;s12d13;s17s22;s28s29;;;s18s23;s19s24;s20s25;s21s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;/rC:;0,1.0056,0;3.4725,-5.5081,0;2.6012,-6.0167,0;9.5375,1.5839,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;3.4737,-4.4992,0;.8703,-3.9909,0;8.9465,-.0475,0;-.0068,-4.4879,0;.8594,-6.0087,0;1.7311,-5.5061,0;1.7366,-4.4972,0;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;-.0123,-5.4966,0;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;-.4326,-.2506,0;-.4337,1.2543,0;3.906,-5.7573,0;2.6007,-6.5167,0;9.45,2.0761,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;3.9066,-4.2491,0;.8737,-3.4909,0;8.563,-.3683,0;-.4381,-4.235,0;.8574,-6.5087,0;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 CHEMBL108780_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p7.sdf

Formula	C₂₉H₃₂N₃O₅S
MW	534.65
InChIKey	GVKKBFNUBOYVFQ-BNSQTRJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.13
logP	4.5503
PSA	102.95
MR	151.829
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.15776
PM7_Total_Energy_ev	-6197.57498
PM7_Electronic_Energy_ev	-63572.57826
PM7_Dipole_Debye	19.47901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.231
PM7_LUMO_Energy_ev	-3.344
PM7_COSMO_Area_square_ang	479.58
PM7_COSMO_Volue_cubic_ang	637.54
PM7_Electron_Affinity_ev	3.344
PM7_Ionization_Energy_ev	11.231
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-7.2875
PM7_Electronigativity_ev	7.2875
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	6.733568688981869
OPENEYE_Name	2-(3,4-dimethoxyphenyl)ethyl-[2-[(2~{S},4~{R})-4-(5-isoquinolylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)N(CC(O2)CC[NH2+]CCc3ccc(c(c3)OC)OC)S(=O)(=O)c4cccc5c4ccnc5
Canonical_SMILES	COc1ccc(cc1OC)CC[NH2+]CC[C@@H]1Oc2ccccc2N(C1)S(=O)(=O)c1cccc2c1ccnc2
InChI	1/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3/p+1/fC29H32N3O5S/h30H/q+1
InChI_3D	1S/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,4,6,7,9,5,8,26,27,10,28,29,12,11,13,22,16,14,23,15,17,18,19,20,21,32,30,31,33,34,36,37,35,38/E:(33,34)/F:m/E:m/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;;d10;;s4s13;s10d14;s5d11;d6;d7s17;s8;s11d19;d9s15;;s22;;;s16;s23;s26;s27;s12d13;s17s22;s28s29;;;s18s23;s19s24;s20s25;s21s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;/rC:;0,1.0056,0;3.4725,-5.5081,0;2.6012,-6.0167,0;9.5375,1.5839,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;3.4737,-4.4992,0;.8703,-3.9909,0;8.9465,-.0475,0;-.0068,-4.4879,0;.8594,-6.0087,0;1.7311,-5.5061,0;1.7366,-4.4972,0;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;-.0123,-5.4966,0;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;-.4326,-.2506,0;-.4337,1.2543,0;3.906,-5.7573,0;2.6007,-6.5167,0;9.45,2.0761,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;3.9066,-4.2491,0;.8737,-3.4909,0;8.563,-.3683,0;-.4381,-4.235,0;.8574,-6.5087,0;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	CHEMBL108780_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p7.sdf