CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11871_p7 (9591)

Formula C₃₄H₄₀N₃O₆S

MW 618.77

InChIKey YPHDIMUXXABSSO-IDIKBCRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 3.69

logP 5.158

PSA 160.95

MR 175.01

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.66616

PM7_Total_Energy_ev -7217.71487

PM7_Electronic_Energy_ev -82512.69577

PM7_Dipole_Debye 12.38833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.226

PM7_LUMO_Energy_ev -3.25

PM7_COSMO_Area_square_ang 510.56

PM7_COSMO_Volue_cubic_ang 767.68

PM7_Electron_Affinity_ev 3.25

PM7_Ionization_Energy_ev 11.226

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -7.238

PM7_Electronigativity_ev 7.238

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 6.568285356068205

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[2-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxo-ethyl]phenyl]-1,1-dimethyl-ethyl]ammonium

SMILES c1cc(cc(c1)CNC(=O)Cc2cccc(c2)CC(C)(C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)c4ccc(cc4)O

Canonical_SMILES O=C(Cc1cccc(c1)CC([NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)(C)C)NCc1cccc(c1)c1ccc(cc1)O

InChI 1/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/p+1/fC34H40N3O6S/h35-36H/q+1

InChI_3D 1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/p+1/t32-/m0/s1

AuxInfo 1/1/N:26,27,28,2,1,7,8,6,3,4,5,9,10,11,12,14,13,29,15,30,31,32,19,20,18,16,17,21,23,22,24,33,25,34,36,37,35,41,42,43,38,39,40,44/E:(1,2)(10,11)(13,14)(42,43)/F:m/E:m/CRV:44.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s1;d2;s2;;d4;s5;d9;;;;s4d5;s3d13s16;d6s13;s7d14;d8s14;s9d15;s15;s10d11;s12d22;;;;;s19s25;s20;s18;;s21s32;s26s27s30;s22;s25s31;s32s34;d25;;;s23;s24;s33;s28s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;s37;s41;s42;s43;s37;/rC:-.8675,.4975,0;-4.1173,6.3801,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;-3.1173,6.3757,0;-4.6212,5.5103,0;-9.4541,4.4093,0;3.4679,-.0063,0;2.5982,-1.5076,0;-10.3239,4.9131,0;.8675,1.5027,0;-3.1199,4.6406,0;-8.5844,5.9106,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;-2.616,5.5104,0;-4.125,4.6361,0;-8.5887,4.9106,0;-9.4542,6.4144,0;3.4724,-1.0115,0;-10.3283,5.9183,0;-.866,4.5104,0;-4.2622,2.4043,0;-5.6288,2.0402,0;-11.1741,9.172,0;-.866,5.5104,0;-4.6263,3.7708,0;0,3.0104,0;-6.8581,3.908,0;-7.7234,4.4093,0;-5.1275,2.9055,0;-9.4465,8.1644,0;0,4.0104,0;-5.9928,3.4068,0;-1.7321,4.0104,0;-9.8065,9.532,0;-10.8141,7.8044,0;4.3377,-1.5127,0;-11.1936,6.4195,0;-7.2222,5.2746,0;-10.3103,8.6682,0;-1.3001,.2469,0;-4.3661,6.8138,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;-2.8667,6.8084,0;-5.1212,5.5125,0;-9.4541,3.9093,0;3.9006,.2443,0;2.596,-2.0076,0;-10.7565,4.6625,0;1.3012,1.7514,0;-2.8692,4.208,0;-8.1506,6.1593,0;-4.0116,2.8369,0;-4.5129,1.9716,0;-3.8296,2.1536,0;-5.1961,1.7896,0;-6.0614,2.2909,0;-5.8794,1.6076,0;-11.426,8.7401,0;-10.9222,9.6039,0;-11.606,9.4239,0;-.366,5.5104,0;-.866,6.0104,0;-4.1936,3.5202,0;-5.0589,4.0215,0;.5,3.0104,0;-.5,3.0104,0;-6.6075,4.3407,0;-7.1088,3.4754,0;-7.9741,3.9766,0;-9.0124,8.4125,0;.433,4.2604,0;-5.7422,3.8394,0;4.7711,-1.2634,0;-11.627,6.1702,0;-6.7222,5.2739,0;-6.2435,2.9741,0;

Duplicates DB11871_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p7.sdf

Formula	C₃₄H₄₀N₃O₆S
MW	618.77
InChIKey	YPHDIMUXXABSSO-IDIKBCRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	3.69
logP	5.158
PSA	160.95
MR	175.01
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.66616
PM7_Total_Energy_ev	-7217.71487
PM7_Electronic_Energy_ev	-82512.69577
PM7_Dipole_Debye	12.38833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.226
PM7_LUMO_Energy_ev	-3.25
PM7_COSMO_Area_square_ang	510.56
PM7_COSMO_Volue_cubic_ang	767.68
PM7_Electron_Affinity_ev	3.25
PM7_Ionization_Energy_ev	11.226
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-7.238
PM7_Electronigativity_ev	7.238
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	6.568285356068205
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[2-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxo-ethyl]phenyl]-1,1-dimethyl-ethyl]ammonium
SMILES	c1cc(cc(c1)CNC(=O)Cc2cccc(c2)CC(C)(C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)c4ccc(cc4)O
Canonical_SMILES	O=C(Cc1cccc(c1)CC([NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)(C)C)NCc1cccc(c1)c1ccc(cc1)O
InChI	1/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/p+1/fC34H40N3O6S/h35-36H/q+1
InChI_3D	1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/p+1/t32-/m0/s1
AuxInfo	1/1/N:26,27,28,2,1,7,8,6,3,4,5,9,10,11,12,14,13,29,15,30,31,32,19,20,18,16,17,21,23,22,24,33,25,34,36,37,35,41,42,43,38,39,40,44/E:(1,2)(10,11)(13,14)(42,43)/F:m/E:m/CRV:44.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s1;d2;s2;;d4;s5;d9;;;;s4d5;s3d13s16;d6s13;s7d14;d8s14;s9d15;s15;s10d11;s12d22;;;;;s19s25;s20;s18;;s21s32;s26s27s30;s22;s25s31;s32s34;d25;;;s23;s24;s33;s28s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;s37;s41;s42;s43;s37;/rC:-.8675,.4975,0;-4.1173,6.3801,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;-3.1173,6.3757,0;-4.6212,5.5103,0;-9.4541,4.4093,0;3.4679,-.0063,0;2.5982,-1.5076,0;-10.3239,4.9131,0;.8675,1.5027,0;-3.1199,4.6406,0;-8.5844,5.9106,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;-2.616,5.5104,0;-4.125,4.6361,0;-8.5887,4.9106,0;-9.4542,6.4144,0;3.4724,-1.0115,0;-10.3283,5.9183,0;-.866,4.5104,0;-4.2622,2.4043,0;-5.6288,2.0402,0;-11.1741,9.172,0;-.866,5.5104,0;-4.6263,3.7708,0;0,3.0104,0;-6.8581,3.908,0;-7.7234,4.4093,0;-5.1275,2.9055,0;-9.4465,8.1644,0;0,4.0104,0;-5.9928,3.4068,0;-1.7321,4.0104,0;-9.8065,9.532,0;-10.8141,7.8044,0;4.3377,-1.5127,0;-11.1936,6.4195,0;-7.2222,5.2746,0;-10.3103,8.6682,0;-1.3001,.2469,0;-4.3661,6.8138,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;-2.8667,6.8084,0;-5.1212,5.5125,0;-9.4541,3.9093,0;3.9006,.2443,0;2.596,-2.0076,0;-10.7565,4.6625,0;1.3012,1.7514,0;-2.8692,4.208,0;-8.1506,6.1593,0;-4.0116,2.8369,0;-4.5129,1.9716,0;-3.8296,2.1536,0;-5.1961,1.7896,0;-6.0614,2.2909,0;-5.8794,1.6076,0;-11.426,8.7401,0;-10.9222,9.6039,0;-11.606,9.4239,0;-.366,5.5104,0;-.866,6.0104,0;-4.1936,3.5202,0;-5.0589,4.0215,0;.5,3.0104,0;-.5,3.0104,0;-6.6075,4.3407,0;-7.1088,3.4754,0;-7.9741,3.9766,0;-9.0124,8.4125,0;.433,4.2604,0;-5.7422,3.8394,0;4.7711,-1.2634,0;-11.627,6.1702,0;-6.7222,5.2739,0;-6.2435,2.9741,0;
Duplicates	DB11871_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p7.sdf