CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107743_s0_p7 (8284)

Formula C₂₉H₄₂N₅O₆S₂

MW 620.8

InChIKey ONUNOWVVELQNRN-FGHOSMASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.24

logP 5.4354

PSA 181.89

MR 172.073

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.38124

PM7_Total_Energy_ev -7180.47678

PM7_Electronic_Energy_ev -82304.39302

PM7_Dipole_Debye 19.52056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -4.111

PM7_COSMO_Area_square_ang 519.72

PM7_COSMO_Volue_cubic_ang 718.81

PM7_Electron_Affinity_ev 4.111

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -7.5625

PM7_Electronigativity_ev 7.5625

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 8.285007424308272

OPENEYE_Name [amino-[3-[(2~{R})-3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-2-[(2,2,5,7,8-pentamethylchroman-6-yl)sulfonylamino]propyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)CC(C(=O)N2CCN(CC2)S(=O)(=O)C)NS(=O)(=O)c3c(c4c(c(c3C)C)OC(CC4)(C)C)C)C(=[NH2+])N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)Cc1cccc(c1)C(=[NH2])N)N1CCN(CC1)S(=O)(=O)C

InChI 1/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/p+1/fC29H42N5O6S2/h30-31H2/q+1

InChI_3D 1S/C29H42N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17,30-31H2,1-6H3/t24-/m1/s1

AuxInfo 1/1/N:23,24,22,25,26,27,1,3,2,15,16,17,18,19,20,4,28,9,10,8,7,5,6,29,11,12,13,14,21,30,33,34,31,32,35,38,39,36,37,40,42,41/E:(4,5)(12,13)(14,15)(30,31)(36,37)(38,39)/F:m/E:m/CRV:41.6,42.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d3s4;d6;;s9;s6d9;s8d10;s5;;s6;s15;;;s17;s18;s16;s8;s9;s10;s21;s21;;s7;s14s28;d13;s14s17s18;s19s20;s13;s29;d14;;;;;s11s21;s12s34d36d37;s27s32d38d39;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s33;s33;s34;s30;/rC:.7283,-5.4736,0;-.2718,-5.4707,0;1.2309,-4.6031,0;-.2717,-3.7356,0;-.7743,-4.6061,0;5.735,-2.0028,0;.7334,-3.7297,0;4.735,-1.9974,0;5.7433,-.2568,0;4.7375,-.2613,0;6.2409,-1.1322,0;4.2334,-1.1316,0;-1.7743,-4.6076,0;.8674,-1.4976,0;6.2332,-2.8716,0;7.2395,-2.8771,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.7454,-2.0064,0;3.857,-3.5112,0;6.2442,.6087,0;4.2362,.6039,0;8.5141,-1.3668,0;9.0821,-3.1359,0;.8674,3.5126,0;1.2334,-2.8636,0;1.7334,-1.9976,0;-2.273,-5.4743,0;.8674,-.4976,0;.8674,1.5126,0;-2.2756,-3.7423,0;2.2334,-1.1316,0;.0014,-1.9976,0;3.2334,-.1316,0;3.2334,-2.1316,0;1.8674,2.5126,0;-.1326,2.5126,0;7.245,-1.1301,0;3.2334,-1.1316,0;.8674,2.5126,0;.9776,-5.907,0;-.5218,-5.9037,0;1.7308,-4.6046,0;-.523,-3.3033,0;6.3178,-3.3644,0;5.7627,-3.0408,0;7.7087,-3.0498,0;7.1504,-3.3691,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.4245,-3.2604,0;4.2895,-3.7621,0;3.6062,-3.9438,0;5.8115,.8592,0;6.677,.3582,0;6.4947,1.0414,0;4.6688,.8546,0;3.8036,.3532,0;3.9855,1.0365,0;8.8339,-1.7511,0;8.8984,-1.047,0;8.1943,-.9824,0;9.4048,-2.7539,0;8.7594,-3.5178,0;9.464,-3.4586,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;.8004,-2.6136,0;1.6664,-3.1136,0;2.1664,-2.2476,0;-2.773,-5.475,0;-2.0262,-3.3089,0;-2.7756,-3.743,0;1.9834,-.6986,0;-2.0224,-5.907,0;

Duplicates CHEMBL107743_s0_p7;CHEMBL141782_s0_p7;CHEMBL317199_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107743_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107743_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107743_s0_p7.sdf

Formula	C₂₉H₄₂N₅O₆S₂
MW	620.8
InChIKey	ONUNOWVVELQNRN-FGHOSMASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.24
logP	5.4354
PSA	181.89
MR	172.073
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.38124
PM7_Total_Energy_ev	-7180.47678
PM7_Electronic_Energy_ev	-82304.39302
PM7_Dipole_Debye	19.52056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-4.111
PM7_COSMO_Area_square_ang	519.72
PM7_COSMO_Volue_cubic_ang	718.81
PM7_Electron_Affinity_ev	4.111
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-7.5625
PM7_Electronigativity_ev	7.5625
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	8.285007424308272
OPENEYE_Name	[amino-[3-[(2~{R})-3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-2-[(2,2,5,7,8-pentamethylchroman-6-yl)sulfonylamino]propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)N2CCN(CC2)S(=O)(=O)C)NS(=O)(=O)c3c(c4c(c(c3C)C)OC(CC4)(C)C)C)C(=[NH2+])N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)Cc1cccc(c1)C(=[NH2])N)N1CCN(CC1)S(=O)(=O)C
InChI	1/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)/p+1/fC29H42N5O6S2/h30-31H2/q+1
InChI_3D	1S/C29H42N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17,30-31H2,1-6H3/t24-/m1/s1
AuxInfo	1/1/N:23,24,22,25,26,27,1,3,2,15,16,17,18,19,20,4,28,9,10,8,7,5,6,29,11,12,13,14,21,30,33,34,31,32,35,38,39,36,37,40,42,41/E:(4,5)(12,13)(14,15)(30,31)(36,37)(38,39)/F:m/E:m/CRV:41.6,42.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d3s4;d6;;s9;s6d9;s8d10;s5;;s6;s15;;;s17;s18;s16;s8;s9;s10;s21;s21;;s7;s14s28;d13;s14s17s18;s19s20;s13;s29;d14;;;;;s11s21;s12s34d36d37;s27s32d38d39;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s33;s33;s34;s30;/rC:.7283,-5.4736,0;-.2718,-5.4707,0;1.2309,-4.6031,0;-.2717,-3.7356,0;-.7743,-4.6061,0;5.735,-2.0028,0;.7334,-3.7297,0;4.735,-1.9974,0;5.7433,-.2568,0;4.7375,-.2613,0;6.2409,-1.1322,0;4.2334,-1.1316,0;-1.7743,-4.6076,0;.8674,-1.4976,0;6.2332,-2.8716,0;7.2395,-2.8771,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.7454,-2.0064,0;3.857,-3.5112,0;6.2442,.6087,0;4.2362,.6039,0;8.5141,-1.3668,0;9.0821,-3.1359,0;.8674,3.5126,0;1.2334,-2.8636,0;1.7334,-1.9976,0;-2.273,-5.4743,0;.8674,-.4976,0;.8674,1.5126,0;-2.2756,-3.7423,0;2.2334,-1.1316,0;.0014,-1.9976,0;3.2334,-.1316,0;3.2334,-2.1316,0;1.8674,2.5126,0;-.1326,2.5126,0;7.245,-1.1301,0;3.2334,-1.1316,0;.8674,2.5126,0;.9776,-5.907,0;-.5218,-5.9037,0;1.7308,-4.6046,0;-.523,-3.3033,0;6.3178,-3.3644,0;5.7627,-3.0408,0;7.7087,-3.0498,0;7.1504,-3.3691,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.4245,-3.2604,0;4.2895,-3.7621,0;3.6062,-3.9438,0;5.8115,.8592,0;6.677,.3582,0;6.4947,1.0414,0;4.6688,.8546,0;3.8036,.3532,0;3.9855,1.0365,0;8.8339,-1.7511,0;8.8984,-1.047,0;8.1943,-.9824,0;9.4048,-2.7539,0;8.7594,-3.5178,0;9.464,-3.4586,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;.8004,-2.6136,0;1.6664,-3.1136,0;2.1664,-2.2476,0;-2.773,-5.475,0;-2.0262,-3.3089,0;-2.7756,-3.743,0;1.9834,-.6986,0;-2.0224,-5.907,0;
Duplicates	CHEMBL107743_s0_p7;CHEMBL141782_s0_p7;CHEMBL317199_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107743_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107743_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107743_s0_p7.sdf