CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04855_p7 (5199)

Formula C₃₁H₄₅N₂O₅S

MW 557.77

InChIKey ZQTNQVWKHCQYLQ-PCVNNBPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 6.7857

PSA 98.43

MR 162.461

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.4621

PM7_Total_Energy_ev -6435.2108

PM7_Electronic_Energy_ev -71694.9642

PM7_Dipole_Debye 13.91612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.235

PM7_LUMO_Energy_ev -2.87

PM7_COSMO_Area_square_ang 523.12

PM7_COSMO_Volue_cubic_ang 714.85

PM7_Electron_Affinity_ev 2.87

PM7_Ionization_Energy_ev 11.235

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -7.0525

PM7_Electronigativity_ev 7.0525

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 5.945936192468619

OPENEYE_Name dibutyl-[3-[4-[2-butyl-5-(methanesulfonamido)benzofuran-3-carbonyl]phenoxy]propyl]ammonium

SMILES c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)NS(=O)(=O)C)OCCC[NH+](CCCC)CCCC

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCC[NH+](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/p+1/fC31H45N2O5S/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:39.6/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.6479,-.7265,0;4.2871,-2.4235,0;0,1.0058,0;.868,1.5138,0;5.6312,-.9355,0;5.2704,-2.6326,0;.868,-.4978,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;;1.736,1.0058,0;5.9474,-1.8896,0;3.2858,.5023,0;3.0028,-1.2636,0;8.0358,.5026,0;4.3571,-7.1377,0;8.1372,-9.064,0;-.8624,-2.5012,0;5.0358,.5024,0;7.0358,.5025,0;5.3082,-6.8288,0;9.0883,-8.7551,0;6.0358,.5025,0;6.2592,-6.5198,0;8.7793,-7.804,0;7.5434,-3.9997,0;7.2103,-6.2108,0;8.4703,-6.8529,0;7.8524,-4.9508,0;7.2345,-3.0486,0;-.8653,-.5013,0;8.1614,-5.9019,0;2.3336,-2.0067,0;-1.8639,-1.5027,0;.1361,-1.4998,0;2.6938,1.3169,0;6.9255,-2.0976,0;-.8639,-1.5013,0;4.4928,-.2511,0;3.952,-2.7946,0;-.4337,1.2545,0;.868,2.0138,0;5.9646,-.563,0;5.4234,-3.1086,0;.8677,-.9978,0;8.0358,1.0026,0;8.0358,.0026,0;8.5358,.5026,0;4.2026,-6.6622,0;4.5116,-7.6133,0;3.8816,-7.2922,0;7.9827,-8.5885,0;8.2917,-9.5396,0;7.6617,-9.2185,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;5.0358,1.0024,0;5.0358,.0024,0;7.0358,.0025,0;7.0358,1.0025,0;5.4626,-7.3043,0;5.1537,-6.3532,0;9.5638,-8.6006,0;9.2428,-9.2306,0;6.0358,1.0025,0;6.0358,.0025,0;6.4137,-6.9953,0;6.1047,-6.0443,0;9.2549,-7.6495,0;8.3038,-7.9585,0;8.019,-3.8452,0;7.0679,-4.1542,0;7.3648,-6.6864,0;7.0558,-5.7353,0;8.9459,-6.6984,0;7.9948,-7.0074,0;7.3769,-5.1053,0;8.3279,-4.7963,0;7.71,-2.8942,0;6.7589,-3.2031,0;-1.2987,-.2519,0;8.6369,-5.7474,0;

Duplicates DB04855_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p7.sdf

Formula	C₃₁H₄₅N₂O₅S
MW	557.77
InChIKey	ZQTNQVWKHCQYLQ-PCVNNBPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	6.7857
PSA	98.43
MR	162.461
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.4621
PM7_Total_Energy_ev	-6435.2108
PM7_Electronic_Energy_ev	-71694.9642
PM7_Dipole_Debye	13.91612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.235
PM7_LUMO_Energy_ev	-2.87
PM7_COSMO_Area_square_ang	523.12
PM7_COSMO_Volue_cubic_ang	714.85
PM7_Electron_Affinity_ev	2.87
PM7_Ionization_Energy_ev	11.235
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-7.0525
PM7_Electronigativity_ev	7.0525
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	5.945936192468619
OPENEYE_Name	dibutyl-[3-[4-[2-butyl-5-(methanesulfonamido)benzofuran-3-carbonyl]phenoxy]propyl]ammonium
SMILES	c1cc(ccc1C(=O)c2c3cc(ccc3oc2CCCC)NS(=O)(=O)C)OCCC[NH+](CCCC)CCCC
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCC[NH+](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/p+1/fC31H45N2O5S/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:39.6/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:4.6479,-.7265,0;4.2871,-2.4235,0;0,1.0058,0;.868,1.5138,0;5.6312,-.9355,0;5.2704,-2.6326,0;.868,-.4978,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;;1.736,1.0058,0;5.9474,-1.8896,0;3.2858,.5023,0;3.0028,-1.2636,0;8.0358,.5026,0;4.3571,-7.1377,0;8.1372,-9.064,0;-.8624,-2.5012,0;5.0358,.5024,0;7.0358,.5025,0;5.3082,-6.8288,0;9.0883,-8.7551,0;6.0358,.5025,0;6.2592,-6.5198,0;8.7793,-7.804,0;7.5434,-3.9997,0;7.2103,-6.2108,0;8.4703,-6.8529,0;7.8524,-4.9508,0;7.2345,-3.0486,0;-.8653,-.5013,0;8.1614,-5.9019,0;2.3336,-2.0067,0;-1.8639,-1.5027,0;.1361,-1.4998,0;2.6938,1.3169,0;6.9255,-2.0976,0;-.8639,-1.5013,0;4.4928,-.2511,0;3.952,-2.7946,0;-.4337,1.2545,0;.868,2.0138,0;5.9646,-.563,0;5.4234,-3.1086,0;.8677,-.9978,0;8.0358,1.0026,0;8.0358,.0026,0;8.5358,.5026,0;4.2026,-6.6622,0;4.5116,-7.6133,0;3.8816,-7.2922,0;7.9827,-8.5885,0;8.2917,-9.5396,0;7.6617,-9.2185,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;5.0358,1.0024,0;5.0358,.0024,0;7.0358,.0025,0;7.0358,1.0025,0;5.4626,-7.3043,0;5.1537,-6.3532,0;9.5638,-8.6006,0;9.2428,-9.2306,0;6.0358,1.0025,0;6.0358,.0025,0;6.4137,-6.9953,0;6.1047,-6.0443,0;9.2549,-7.6495,0;8.3038,-7.9585,0;8.019,-3.8452,0;7.0679,-4.1542,0;7.3648,-6.6864,0;7.0558,-5.7353,0;8.9459,-6.6984,0;7.9948,-7.0074,0;7.3769,-5.1053,0;8.3279,-4.7963,0;7.71,-2.8942,0;6.7589,-3.2031,0;-1.2987,-.2519,0;8.6369,-5.7474,0;
Duplicates	DB04855_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04855_p7.sdf