CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11871_p0 (9590)

Formula C₃₄H₃₉N₃O₆S

MW 617.76

InChIKey YPHDIMUXXABSSO-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 3.69

logP 6.5751

PSA 156.37

MR 173.752

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.84545

PM7_Total_Energy_ev -7210.27184

PM7_Electronic_Energy_ev -78899.66432

PM7_Dipole_Debye 1.9537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 552.93

PM7_COSMO_Volue_cubic_ang 758.27

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.8109439650041663

OPENEYE_Name 2-[3-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methyl-propyl]phenyl]-~{N}-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide

SMILES c1cc(cc(c1)CNC(=O)Cc2cccc(c2)CC(C)(C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)c4ccc(cc4)O

Canonical_SMILES O=C(Cc1cccc(c1)CC(NC[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)/f/h35H

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)/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;1.7357,8.0117,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;1.7314,7.0117,0;.8659,8.5156,0;-3.7338,12.486,0;3.4679,-.0063,0;2.5982,-1.5076,0;-4.2352,13.3573,0;.8675,1.5027,0;-.0038,7.0143,0;-2.23,13.3513,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;.866,6.5104,0;-.0082,8.0194,0;-2.7338,12.4875,0;-2.7314,14.2226,0;3.4724,-1.0115,0;-3.7365,14.23,0;.866,4.5104,0;-2.2401,8.1566,0;-2.6041,9.5232,0;-.2276,15.0776,0;.866,5.5104,0;-.8735,8.5207,0;0,3.0104,0;-1.7363,10.754,0;-2.2351,11.6207,0;-1.7388,9.0219,0;-2.2276,15.0864,0;0,4.0104,0;-1.2376,9.8872,0;1.7321,4.0104,0;-1.2232,16.082,0;-1.232,14.082,0;4.3377,-1.5127,0;-4.2352,15.0967,0;-1.3683,12.1195,0;-1.2276,15.082,0;-1.3001,.2469,0;2.1694,8.2604,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;2.164,6.761,0;.8681,9.0156,0;-3.9838,12.053,0;3.9006,.2443,0;2.596,-2.0076,0;-4.7352,13.3565,0;1.3012,1.7514,0;-.4364,6.7636,0;-1.73,13.3499,0;-1.8075,7.906,0;-2.6727,8.4072,0;-2.4907,7.724,0;-2.8548,9.0905,0;-2.3535,9.9558,0;-3.0368,9.7738,0;-.2298,14.5776,0;-.2254,15.5776,0;.2724,15.0754,0;.366,5.5104,0;1.366,5.5104,0;-1.1242,8.088,0;-.6229,8.9533,0;-.5,3.0104,0;.5,3.0104,0;-2.1697,10.5046,0;-1.303,11.0033,0;-2.6684,11.3713,0;-2.4757,15.5205,0;-.433,4.2604,0;-.7376,9.8865,0;4.7711,-1.2634,0;-4.7352,15.0975,0;-.9357,11.8688,0;

Duplicates DB11871_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p0.sdf

Formula	C₃₄H₃₉N₃O₆S
MW	617.76
InChIKey	YPHDIMUXXABSSO-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	3.69
logP	6.5751
PSA	156.37
MR	173.752
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.84545
PM7_Total_Energy_ev	-7210.27184
PM7_Electronic_Energy_ev	-78899.66432
PM7_Dipole_Debye	1.9537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	552.93
PM7_COSMO_Volue_cubic_ang	758.27
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.8109439650041663
OPENEYE_Name	2-[3-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methyl-propyl]phenyl]-~{N}-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
SMILES	c1cc(cc(c1)CNC(=O)Cc2cccc(c2)CC(C)(C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)c4ccc(cc4)O
Canonical_SMILES	O=C(Cc1cccc(c1)CC(NC[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)/f/h35H
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)/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;1.7357,8.0117,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;1.7314,7.0117,0;.8659,8.5156,0;-3.7338,12.486,0;3.4679,-.0063,0;2.5982,-1.5076,0;-4.2352,13.3573,0;.8675,1.5027,0;-.0038,7.0143,0;-2.23,13.3513,0;1.7328,-.0038,0;.8675,.4975,0;0,2.0104,0;.866,6.5104,0;-.0082,8.0194,0;-2.7338,12.4875,0;-2.7314,14.2226,0;3.4724,-1.0115,0;-3.7365,14.23,0;.866,4.5104,0;-2.2401,8.1566,0;-2.6041,9.5232,0;-.2276,15.0776,0;.866,5.5104,0;-.8735,8.5207,0;0,3.0104,0;-1.7363,10.754,0;-2.2351,11.6207,0;-1.7388,9.0219,0;-2.2276,15.0864,0;0,4.0104,0;-1.2376,9.8872,0;1.7321,4.0104,0;-1.2232,16.082,0;-1.232,14.082,0;4.3377,-1.5127,0;-4.2352,15.0967,0;-1.3683,12.1195,0;-1.2276,15.082,0;-1.3001,.2469,0;2.1694,8.2604,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;2.164,6.761,0;.8681,9.0156,0;-3.9838,12.053,0;3.9006,.2443,0;2.596,-2.0076,0;-4.7352,13.3565,0;1.3012,1.7514,0;-.4364,6.7636,0;-1.73,13.3499,0;-1.8075,7.906,0;-2.6727,8.4072,0;-2.4907,7.724,0;-2.8548,9.0905,0;-2.3535,9.9558,0;-3.0368,9.7738,0;-.2298,14.5776,0;-.2254,15.5776,0;.2724,15.0754,0;.366,5.5104,0;1.366,5.5104,0;-1.1242,8.088,0;-.6229,8.9533,0;-.5,3.0104,0;.5,3.0104,0;-2.1697,10.5046,0;-1.303,11.0033,0;-2.6684,11.3713,0;-2.4757,15.5205,0;-.433,4.2604,0;-.7376,9.8865,0;4.7711,-1.2634,0;-4.7352,15.0975,0;-.9357,11.8688,0;
Duplicates	DB11871_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11871_p0.sdf