CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04855_p0 (5198)

Formula C₃₁H₄₄N₂O₅S

MW 556.76

InChIKey ZQTNQVWKHCQYLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 8.2028

PSA 97.23

MR 161.203

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.19967

PM7_Total_Energy_ev -6427.03109

PM7_Electronic_Energy_ev -70744.51296

PM7_Dipole_Debye 6.23672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 526.25

PM7_COSMO_Volue_cubic_ang 735.83

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.7140481813424047

OPENEYE_Name ~{N}-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide

SMILES c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)NS(=O)(=O)C)OCCCN(CCCC)CCCC

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC)cc(cc2)NS(=O)(=O)C

InChI 1/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3

InChI_3D 1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,21,22,23,24,25,26,27,20,1,2,3,5,6,4,28,29,30,31,7,9,11,13,8,12,14,10,15,32,33,34,35,36,38,37,39/E:(2,3)(6,7)(9,10)(13,14)(16,17)(19,20)(35,36)/CRV:39.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d7;s4d8;s5d6;d10;s9s10;;;;;s14;s16;s17;s18;s20s21;s22;s23;;s25;s26;s27;s27;s11;s28s29s30;d15;;;s12s14;s13s31;s19s32d35d36;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.8771,-3.6702,0;1.5878,-2.5092,0;0,1.0058,0;.868,1.5138,0;2.2044,-4.4172,0;.9151,-3.2562,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;;1.736,1.0058,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;6.0359,-1.4975,0;-.8899,-11.7338,0;5.6993,-9.5932,0;-.8624,-2.5012,0;5.0358,.5024,0;6.0359,-.4975,0;-.2207,-10.9907,0;4.7212,-9.3852,0;6.0358,.5025,0;.4484,-10.2476,0;3.743,-9.1773,0;1.1688,-6.8592,0;1.1176,-9.5045,0;2.7649,-8.9693,0;1.4778,-7.8103,0;.8598,-5.9081,0;-.8653,-.5013,0;1.7868,-8.7613,0;4.2126,-2.1848,0;-1.8639,-1.5027,0;.1361,-1.4998,0;2.6938,1.3169,0;.5509,-4.9571,0;-.8639,-1.5013,0;3.3663,-3.7735,0;1.434,-2.0334,0;-.4337,1.2545,0;.868,2.0138,0;2.3603,-4.8922,0;.4264,-3.1507,0;.8677,-.9978,0;6.5359,-1.4975,0;5.5359,-1.4976,0;6.0359,-1.9975,0;-1.2615,-11.3992,0;-.5184,-12.0684,0;-1.2245,-12.1053,0;5.5953,-10.0822,0;5.8033,-9.1041,0;6.1884,-9.6972,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;5.0358,1.0024,0;5.0358,.0024,0;5.5359,-.4976,0;6.5359,-.4975,0;.1508,-11.3253,0;-.5923,-10.6561,0;4.8251,-8.8961,0;4.6172,-9.8743,0;6.0358,1.0025,0;6.5358,.5025,0;.82,-10.5821,0;.0769,-9.913,0;3.847,-8.6882,0;3.6391,-9.6663,0;.6933,-7.0137,0;1.6443,-6.7047,0;1.4891,-9.839,0;.746,-9.1699,0;2.8689,-8.4802,0;2.6609,-9.4584,0;1.0022,-7.9648,0;1.9533,-7.6558,0;.3843,-6.0626,0;1.3354,-5.7536,0;-1.2987,-.2519,0;

Duplicates DB04855_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p0.sdf

Formula	C₃₁H₄₄N₂O₅S
MW	556.76
InChIKey	ZQTNQVWKHCQYLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	8.2028
PSA	97.23
MR	161.203
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.19967
PM7_Total_Energy_ev	-6427.03109
PM7_Electronic_Energy_ev	-70744.51296
PM7_Dipole_Debye	6.23672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	526.25
PM7_COSMO_Volue_cubic_ang	735.83
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.7140481813424047
OPENEYE_Name	~{N}-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]benzofuran-5-yl]methanesulfonamide
SMILES	c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)NS(=O)(=O)C)OCCCN(CCCC)CCCC
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC)cc(cc2)NS(=O)(=O)C
InChI	1/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
InChI_3D	1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,21,22,23,24,25,26,27,20,1,2,3,5,6,4,28,29,30,31,7,9,11,13,8,12,14,10,15,32,33,34,35,36,38,37,39/E:(2,3)(6,7)(9,10)(13,14)(16,17)(19,20)(35,36)/CRV:39.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s8;s3d7;s4d8;s5d6;d10;s9s10;;;;;s14;s16;s17;s18;s20s21;s22;s23;;s25;s26;s27;s27;s11;s28s29s30;d15;;;s12s14;s13s31;s19s32d35d36;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.8771,-3.6702,0;1.5878,-2.5092,0;0,1.0058,0;.868,1.5138,0;2.2044,-4.4172,0;.9151,-3.2562,0;.868,-.4978,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;;1.736,1.0058,0;1.22,-4.2139,0;3.2858,.5023,0;3.2345,-1.9769,0;6.0359,-1.4975,0;-.8899,-11.7338,0;5.6993,-9.5932,0;-.8624,-2.5012,0;5.0358,.5024,0;6.0359,-.4975,0;-.2207,-10.9907,0;4.7212,-9.3852,0;6.0358,.5025,0;.4484,-10.2476,0;3.743,-9.1773,0;1.1688,-6.8592,0;1.1176,-9.5045,0;2.7649,-8.9693,0;1.4778,-7.8103,0;.8598,-5.9081,0;-.8653,-.5013,0;1.7868,-8.7613,0;4.2126,-2.1848,0;-1.8639,-1.5027,0;.1361,-1.4998,0;2.6938,1.3169,0;.5509,-4.9571,0;-.8639,-1.5013,0;3.3663,-3.7735,0;1.434,-2.0334,0;-.4337,1.2545,0;.868,2.0138,0;2.3603,-4.8922,0;.4264,-3.1507,0;.8677,-.9978,0;6.5359,-1.4975,0;5.5359,-1.4976,0;6.0359,-1.9975,0;-1.2615,-11.3992,0;-.5184,-12.0684,0;-1.2245,-12.1053,0;5.5953,-10.0822,0;5.8033,-9.1041,0;6.1884,-9.6972,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;5.0358,1.0024,0;5.0358,.0024,0;5.5359,-.4976,0;6.5359,-.4975,0;.1508,-11.3253,0;-.5923,-10.6561,0;4.8251,-8.8961,0;4.6172,-9.8743,0;6.0358,1.0025,0;6.5358,.5025,0;.82,-10.5821,0;.0769,-9.913,0;3.847,-8.6882,0;3.6391,-9.6663,0;.6933,-7.0137,0;1.6443,-6.7047,0;1.4891,-9.839,0;.746,-9.1699,0;2.8689,-8.4802,0;2.6609,-9.4584,0;1.0022,-7.9648,0;1.9533,-7.6558,0;.3843,-6.0626,0;1.3354,-5.7536,0;-1.2987,-.2519,0;
Duplicates	DB04855_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p0.sdf