CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111068 (12004)

Formula C₂₄H₃₂N₄O₆S

MW 504.6

InChIKey GCDCQOTVUSLXRJ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.21

logP 3.9992

PSA 136.66

MR 137.374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.33088

PM7_Total_Energy_ev -6072.01992

PM7_Electronic_Energy_ev -57022.66792

PM7_Dipole_Debye 6.63182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 484.64

PM7_COSMO_Volue_cubic_ang 594.04

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.814721149260849

OPENEYE_Name (2~{S},3~{R},4~{S})-3-(hydroxycarbamoyl)-~{N}-isopropyl-2-methyl-4-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-1-carboxamide

SMILES c1ccc(c(c1)C)COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)C(=O)NC(C)C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C)C(=O)NC(C)C

InChI 1/C24H32N4O6S/c1-16(2)25-24(30)27-13-14-28(22(18(27)4)23(29)26-31)35(32,33)21-11-9-20(10-12-21)34-15-19-8-6-5-7-17(19)3/h5-12,16,18,22,31H,13-15H2,1-4H3,(H,25,30)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H32N4O6S/c1-16(2)25-24(30)27-13-14-28(22(18(27)4)23(29)26-31)35(32,33)21-11-9-20(10-12-21)34-15-19-8-6-5-7-17(19)3/h5-12,16,18,22,31H,13-15H2,1-4H3,(H,25,30)(H,26,29)/t18-,22+/m0/s1

AuxInfo 1/1/N:21,22,19,20,1,2,3,4,5,6,7,8,15,16,23,24,9,18,10,11,12,17,13,14,28,27,25,26,29,30,33,31,32,34,35/E:(1,2)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s9;s18;;;s10;s21s22;s14s15s18;s16s17;s13;s14s24;d13;d14;;;s27;s11s23;s12s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s28;s33;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;3.4729,-6.0106,0;2.5994,-6.508,0;.8674,-4.508,0;.8674,-2.4976,0;3.4585,.3023,0;.8674,3.2626,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;2.0804,1.9435,0;.7334,4.7626,0;2.7334,4.7626,0;1.7334,-6.008,0;1.7334,4.7626,0;.8674,1.5126,0;.8674,-.4976,0;4.1006,-.4643,0;1.7334,3.7626,0;3.8014,1.2417,0;.0014,3.7626,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;4.7735,-7.7632,0;3.4766,-8.5157,0;4.7768,-6.2638,0;2.1731,-7.7644,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;1.6113,2.1163,0;2.5496,1.7706,0;2.2533,2.4127,0;.7334,5.2626,0;.7334,4.2626,0;.2334,4.7626,0;2.7334,4.2626,0;2.7334,5.2626,0;3.2334,4.7626,0;1.4834,-6.441,0;1.9834,-5.575,0;1.7334,5.2626,0;3.9291,-.934,0;2.1664,3.5126,0;5.4066,-.6749,0;

Duplicates CHEMBL111068

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111068.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111068.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111068.sdf

Formula	C₂₄H₃₂N₄O₆S
MW	504.6
InChIKey	GCDCQOTVUSLXRJ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.21
logP	3.9992
PSA	136.66
MR	137.374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.33088
PM7_Total_Energy_ev	-6072.01992
PM7_Electronic_Energy_ev	-57022.66792
PM7_Dipole_Debye	6.63182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	484.64
PM7_COSMO_Volue_cubic_ang	594.04
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.814721149260849
OPENEYE_Name	(2~{S},3~{R},4~{S})-3-(hydroxycarbamoyl)-~{N}-isopropyl-2-methyl-4-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-1-carboxamide
SMILES	c1ccc(c(c1)C)COc2ccc(cc2)S(=O)(=O)N3CCN(C(C3C(=O)NO)C)C(=O)NC(C)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C)C(=O)NC(C)C
InChI	1/C24H32N4O6S/c1-16(2)25-24(30)27-13-14-28(22(18(27)4)23(29)26-31)35(32,33)21-11-9-20(10-12-21)34-15-19-8-6-5-7-17(19)3/h5-12,16,18,22,31H,13-15H2,1-4H3,(H,25,30)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H32N4O6S/c1-16(2)25-24(30)27-13-14-28(22(18(27)4)23(29)26-31)35(32,33)21-11-9-20(10-12-21)34-15-19-8-6-5-7-17(19)3/h5-12,16,18,22,31H,13-15H2,1-4H3,(H,25,30)(H,26,29)/t18-,22+/m0/s1
AuxInfo	1/1/N:21,22,19,20,1,2,3,4,5,6,7,8,15,16,23,24,9,18,10,11,12,17,13,14,28,27,25,26,29,30,33,31,32,34,35/E:(1,2)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s15;s13;s17;s9;s18;;;s10;s21s22;s14s15s18;s16s17;s13;s14s24;d13;d14;;;s27;s11s23;s12s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s28;s33;/rC:4.3405,-7.5132,0;3.4759,-8.0157,0;4.3434,-6.5132,0;2.6054,-7.5131,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;3.4729,-6.0106,0;2.5994,-6.508,0;.8674,-4.508,0;.8674,-2.4976,0;3.4585,.3023,0;.8674,3.2626,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4758,-5.0106,0;2.0804,1.9435,0;.7334,4.7626,0;2.7334,4.7626,0;1.7334,-6.008,0;1.7334,4.7626,0;.8674,1.5126,0;.8674,-.4976,0;4.1006,-.4643,0;1.7334,3.7626,0;3.8014,1.2417,0;.0014,3.7626,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;4.7735,-7.7632,0;3.4766,-8.5157,0;4.7768,-6.2638,0;2.1731,-7.7644,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;1.9049,-.4702,0;2.227,.9173,0;2.9758,-5.0091,0;3.9758,-5.0121,0;3.4773,-4.5106,0;1.6113,2.1163,0;2.5496,1.7706,0;2.2533,2.4127,0;.7334,5.2626,0;.7334,4.2626,0;.2334,4.7626,0;2.7334,4.2626,0;2.7334,5.2626,0;3.2334,4.7626,0;1.4834,-6.441,0;1.9834,-5.575,0;1.7334,5.2626,0;3.9291,-.934,0;2.1664,3.5126,0;5.4066,-.6749,0;
Duplicates	CHEMBL111068
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111068.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111068.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111068.sdf