CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04887 (5246)

Formula C₃₃H₄₁N₃O₁₀S₂

MW 703.82

InChIKey JORVRJNILJXMMG-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.56

logP 5.3374

PSA 191.6

MR 175.477

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.97264

PM7_Total_Energy_ev -8470.26189

PM7_Electronic_Energy_ev -93132.52391

PM7_Dipole_Debye 8.95237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 651.74

PM7_COSMO_Volue_cubic_ang 809.25

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 3.0119504493563274

OPENEYE_Name [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{R})-3-[1,3-benzodioxol-5-ylsulfonyl(isobutyl)amino]-2-hydroxy-1-[[4-[(2-methylthiazol-4-yl)methoxy]phenyl]methyl]propyl]carbamate

SMILES c1cc(ccc1CC(C(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)OC4COC5C4CCO5)OCc6csc(n6)C

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccc(cc1)OCc1csc(n1)C)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C

InChI 1/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/f/h35H

InChI_3D 1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1

AuxInfo 1/1/N:25,26,24,1,2,4,5,6,3,17,18,27,7,29,30,28,19,8,20,31,15,9,14,12,13,21,32,33,10,11,22,23,16,34,35,36,44,37,38,39,42,45,43,40,41,46,47,48/E:(1,2)(4,5)(6,7)(39,40)/F:m/E:m/CRV:48.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s7d10;s4d5;s6d7;d8;;;;s17;;;s17;s19s21;s21;s15;;;s9;s14;;;s25s26s29;s27;s30s32;s14d15;s16s32;s29s30;d16;;;s10s20;s11s20;s18s23;s19s23;s33;s12s28;s16s22;s8s15;s13s36d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s44;/rC:-.9092,-3.8041,0;.816,-3.9877,0;5.916,-9.4076,0;-.8028,-2.8045,0;.9224,-2.9881,0;5.5041,-8.4902,0;3.916,-9.1919,0;-.3065,.9519,0;-.0993,-4.3906,0;5.3179,-10.2162,0;4.3166,-10.1082,0;.1135,-2.3915,0;4.5041,-8.3823,0;;1.3131,.9519,0;-.3101,-7.6365,0;-.5983,-10.617,0;-.7043,-11.6172,0;-2.9941,-9.5471,0;4.651,-11.703,0;-1.5166,-10.2073,0;-2.0155,-9.3406,0;-2.1869,-10.9496,0;2.2646,1.2597,0;5.679,-5.5265,0;5.4596,-4.1294,0;-.2845,-6.1308,0;-.5889,-.8082,0;4.2819,-5.7459,0;2.6986,-6.4483,0;4.8707,-4.9377,0;.7099,-6.2366,0;1.7043,-6.3424,0;1.0014,0,0;.604,-7.231,0;3.693,-6.5541,0;-1.1183,-7.0476,0;5.0126,-7.0627,0;3.1845,-7.8738,0;5.5244,-11.2018,0;3.9044,-11.0271,0;-1.688,-11.8253,0;-3.0999,-10.5416,0;1.8101,-5.3481,0;.2194,-1.3971,0;-.4159,-8.6309,0;.5007,1.5426,0;4.0986,-7.4682,0;-1.366,-4.0075,0;1.2197,-4.2827,0;6.4131,-9.4613,0;-1.2078,-2.5113,0;1.3801,-2.7867,0;5.7979,-8.0856,0;3.4189,-9.138,0;-.7821,1.1062,0;-.1093,-10.7213,0;-.4434,-10.1416,0;-.6525,-12.1145,0;-.2043,-11.6176,0;-3.0456,-9.0497,0;-3.4941,-9.5464,0;4.9438,-12.1083,0;4.2785,-12.0366,0;-1.1816,-9.8361,0;-2.1694,-8.8648,0;-2.5228,-11.3199,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;5.3846,-5.9307,0;5.9734,-5.1224,0;6.0831,-5.821,0;5.8637,-4.4239,0;5.0555,-3.835,0;5.754,-3.7253,0;-.3374,-6.6279,0;-.7817,-6.0778,0;-.8833,-1.2124,0;-.993,-.5138,0;3.8778,-5.4515,0;4.686,-6.0403,0;2.6457,-6.9455,0;2.7516,-5.9511,0;4.4666,-4.6432,0;.7628,-5.7394,0;1.6513,-6.8396,0;1.0082,-7.5254,0;2.2672,-5.1453,0;

Duplicates DB04887

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04887.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04887.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04887.sdf

Formula	C₃₃H₄₁N₃O₁₀S₂
MW	703.82
InChIKey	JORVRJNILJXMMG-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.56
logP	5.3374
PSA	191.6
MR	175.477
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.97264
PM7_Total_Energy_ev	-8470.26189
PM7_Electronic_Energy_ev	-93132.52391
PM7_Dipole_Debye	8.95237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	651.74
PM7_COSMO_Volue_cubic_ang	809.25
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	3.0119504493563274
OPENEYE_Name	[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{R})-3-[1,3-benzodioxol-5-ylsulfonyl(isobutyl)amino]-2-hydroxy-1-[[4-[(2-methylthiazol-4-yl)methoxy]phenyl]methyl]propyl]carbamate
SMILES	c1cc(ccc1CC(C(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)O)NC(=O)OC4COC5C4CCO5)OCc6csc(n6)C
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccc(cc1)OCc1csc(n1)C)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
InChI	1/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/f/h35H
InChI_3D	1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
AuxInfo	1/1/N:25,26,24,1,2,4,5,6,3,17,18,27,7,29,30,28,19,8,20,31,15,9,14,12,13,21,32,33,10,11,22,23,16,34,35,36,44,37,38,39,42,45,43,40,41,46,47,48/E:(1,2)(4,5)(6,7)(39,40)/F:m/E:m/CRV:48.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s7d10;s4d5;s6d7;d8;;;;s17;;;s17;s19s21;s21;s15;;;s9;s14;;;s25s26s29;s27;s30s32;s14d15;s16s32;s29s30;d16;;;s10s20;s11s20;s18s23;s19s23;s33;s12s28;s16s22;s8s15;s13s36d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s44;/rC:-.9092,-3.8041,0;.816,-3.9877,0;5.916,-9.4076,0;-.8028,-2.8045,0;.9224,-2.9881,0;5.5041,-8.4902,0;3.916,-9.1919,0;-.3065,.9519,0;-.0993,-4.3906,0;5.3179,-10.2162,0;4.3166,-10.1082,0;.1135,-2.3915,0;4.5041,-8.3823,0;;1.3131,.9519,0;-.3101,-7.6365,0;-.5983,-10.617,0;-.7043,-11.6172,0;-2.9941,-9.5471,0;4.651,-11.703,0;-1.5166,-10.2073,0;-2.0155,-9.3406,0;-2.1869,-10.9496,0;2.2646,1.2597,0;5.679,-5.5265,0;5.4596,-4.1294,0;-.2845,-6.1308,0;-.5889,-.8082,0;4.2819,-5.7459,0;2.6986,-6.4483,0;4.8707,-4.9377,0;.7099,-6.2366,0;1.7043,-6.3424,0;1.0014,0,0;.604,-7.231,0;3.693,-6.5541,0;-1.1183,-7.0476,0;5.0126,-7.0627,0;3.1845,-7.8738,0;5.5244,-11.2018,0;3.9044,-11.0271,0;-1.688,-11.8253,0;-3.0999,-10.5416,0;1.8101,-5.3481,0;.2194,-1.3971,0;-.4159,-8.6309,0;.5007,1.5426,0;4.0986,-7.4682,0;-1.366,-4.0075,0;1.2197,-4.2827,0;6.4131,-9.4613,0;-1.2078,-2.5113,0;1.3801,-2.7867,0;5.7979,-8.0856,0;3.4189,-9.138,0;-.7821,1.1062,0;-.1093,-10.7213,0;-.4434,-10.1416,0;-.6525,-12.1145,0;-.2043,-11.6176,0;-3.0456,-9.0497,0;-3.4941,-9.5464,0;4.9438,-12.1083,0;4.2785,-12.0366,0;-1.1816,-9.8361,0;-2.1694,-8.8648,0;-2.5228,-11.3199,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;5.3846,-5.9307,0;5.9734,-5.1224,0;6.0831,-5.821,0;5.8637,-4.4239,0;5.0555,-3.835,0;5.754,-3.7253,0;-.3374,-6.6279,0;-.7817,-6.0778,0;-.8833,-1.2124,0;-.993,-.5138,0;3.8778,-5.4515,0;4.686,-6.0403,0;2.6457,-6.9455,0;2.7516,-5.9511,0;4.4666,-4.6432,0;.7628,-5.7394,0;1.6513,-6.8396,0;1.0082,-7.5254,0;2.2672,-5.1453,0;
Duplicates	DB04887
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04887.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04887.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04887.sdf