CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16319 (12996)

Formula C₂₅H₃₅NO₅S

MW 461.62

InChIKey LZLBRISQTJVZNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.4788

PSA 84.45

MR 128.277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.02878

PM7_Total_Energy_ev -5382.58845

PM7_Electronic_Energy_ev -50798.75368

PM7_Dipole_Debye 5.72379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 457.14

PM7_COSMO_Volue_cubic_ang 576.14

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.662277589487454

OPENEYE_Name ~{N}-(4-ethylphenyl)-3-(hydroxymethyl)-~{N}-isobutyl-4-(tetrahydropyran-4-ylmethoxy)benzenesulfonamide

SMILES c1cc(ccc1CC)N(CC(C)C)S(=O)(=O)c2ccc(c(c2)CO)OCC3CCOCC3

Canonical_SMILES OCc1cc(ccc1OCC1CCOCC1)S(=O)(=O)N(c1ccc(cc1)CC)CC(C)C

InChI 1/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3

InChI_3D 1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,6,5,13,14,15,16,7,24,22,23,25,8,17,9,10,12,11,26,30,27,28,29,31,32/E:(2,3)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:32.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;;s13;s14;s13s14;;;;s8s18;s9;s17;;s19s20s24;s10s24;;;s15s16;s22;s11s23;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/rC:-3.4982,-7.6579,0;-3.7978,-5.9489,0;-2.5081,-7.4843,0;-2.8077,-5.7753,0;-.0443,-2.6425,0;-.3891,-3.5868,0;1.2407,-4.1818,0;-4.138,-6.8893,0;1.5855,-3.2375,0;-2.1578,-6.5421,0;.9412,-2.4727,0;.2517,-4.3612,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.108,-7.2347,0;1.6166,-7.1312,0;1.492,-8.5399,0;-5.123,-7.062,0;2.5702,-3.0634,0;.642,-.7667,0;.2079,-7.0066,0;.85,-7.7732,0;-.4341,-6.2399,0;-1.0306,-4.9576,0;.8482,-5.6435,0;0,2.0104,0;3.5549,-2.8893,0;1.2841,-1.5333,0;-.0912,-5.3005,0;-3.6703,-8.1273,0;-4.1194,-5.5661,0;-2.1882,-7.8685,0;-2.6376,-5.3052,0;-.3648,-2.2587,0;-.8818,-3.6717,0;1.5629,-4.5641,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-6.0216,-7.7272,0;-6.1943,-6.7422,0;-6.6005,-7.321,0;1.2956,-6.7479,0;1.9377,-7.5145,0;2,-6.8102,0;1.8754,-8.2189,0;1.1087,-8.8609,0;1.813,-8.9232,0;-5.0366,-7.5545,0;-5.2093,-6.5695,0;2.6572,-3.5558,0;2.4831,-2.571,0;1.0254,-.4456,0;.2587,-1.0877,0;-.1754,-7.3276,0;.5913,-6.6856,0;.4666,-8.0943,0;3.8765,-3.2721,0;

Duplicates DB16319

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16319.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16319.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16319.sdf

Formula	C₂₅H₃₅NO₅S
MW	461.62
InChIKey	LZLBRISQTJVZNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.4788
PSA	84.45
MR	128.277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.02878
PM7_Total_Energy_ev	-5382.58845
PM7_Electronic_Energy_ev	-50798.75368
PM7_Dipole_Debye	5.72379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	457.14
PM7_COSMO_Volue_cubic_ang	576.14
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.662277589487454
OPENEYE_Name	~{N}-(4-ethylphenyl)-3-(hydroxymethyl)-~{N}-isobutyl-4-(tetrahydropyran-4-ylmethoxy)benzenesulfonamide
SMILES	c1cc(ccc1CC)N(CC(C)C)S(=O)(=O)c2ccc(c(c2)CO)OCC3CCOCC3
Canonical_SMILES	OCc1cc(ccc1OCC1CCOCC1)S(=O)(=O)N(c1ccc(cc1)CC)CC(C)C
InChI	1/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3
InChI_3D	1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,6,5,13,14,15,16,7,24,22,23,25,8,17,9,10,12,11,26,30,27,28,29,31,32/E:(2,3)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:32.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;;s13;s14;s13s14;;;;s8s18;s9;s17;;s19s20s24;s10s24;;;s15s16;s22;s11s23;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/rC:-3.4982,-7.6579,0;-3.7978,-5.9489,0;-2.5081,-7.4843,0;-2.8077,-5.7753,0;-.0443,-2.6425,0;-.3891,-3.5868,0;1.2407,-4.1818,0;-4.138,-6.8893,0;1.5855,-3.2375,0;-2.1578,-6.5421,0;.9412,-2.4727,0;.2517,-4.3612,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.108,-7.2347,0;1.6166,-7.1312,0;1.492,-8.5399,0;-5.123,-7.062,0;2.5702,-3.0634,0;.642,-.7667,0;.2079,-7.0066,0;.85,-7.7732,0;-.4341,-6.2399,0;-1.0306,-4.9576,0;.8482,-5.6435,0;0,2.0104,0;3.5549,-2.8893,0;1.2841,-1.5333,0;-.0912,-5.3005,0;-3.6703,-8.1273,0;-4.1194,-5.5661,0;-2.1882,-7.8685,0;-2.6376,-5.3052,0;-.3648,-2.2587,0;-.8818,-3.6717,0;1.5629,-4.5641,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-6.0216,-7.7272,0;-6.1943,-6.7422,0;-6.6005,-7.321,0;1.2956,-6.7479,0;1.9377,-7.5145,0;2,-6.8102,0;1.8754,-8.2189,0;1.1087,-8.8609,0;1.813,-8.9232,0;-5.0366,-7.5545,0;-5.2093,-6.5695,0;2.6572,-3.5558,0;2.4831,-2.571,0;1.0254,-.4456,0;.2587,-1.0877,0;-.1754,-7.3276,0;.5913,-6.6856,0;.4666,-8.0943,0;3.8765,-3.2721,0;
Duplicates	DB16319
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16319.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16319.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16319.sdf