CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110994 (11909)

Formula C₂₇H₃₀N₄O₆S

MW 538.62

InChIKey OVROAIFGKUSYAZ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

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 2.91

logP 4.7954

PSA 136.66

MR 148.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.25413

PM7_Total_Energy_ev -6412.7729

PM7_Electronic_Energy_ev -61004.23507

PM7_Dipole_Debye 6.92361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 507.28

PM7_COSMO_Volue_cubic_ang 620.81

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.805639468455042

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

SMILES c1ccc(cc1)NC(=O)N2CCN(C(C2C)C(=O)NO)S(=O)(=O)c3ccc(cc3)OCc4ccccc4C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C)C(=O)Nc1ccccc1

InChI 1/C27H30N4O6S/c1-19-8-6-7-9-21(19)18-37-23-12-14-24(15-13-23)38(35,36)31-17-16-30(20(2)25(31)26(32)29-34)27(33)28-22-10-4-3-5-11-22/h3-15,20,25,34H,16-18H2,1-2H3,(H,28,33)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H30N4O6S/c1-19-8-6-7-9-21(19)18-37-23-12-14-24(15-13-23)38(35,36)31-17-16-30(20(2)25(31)26(32)29-34)27(33)28-22-10-4-3-5-11-22/h3-15,20,25,34H,16-18H2,1-2H3,(H,28,33)(H,29,32)/t20-,25+/m0/s1

AuxInfo 1/1/N:25,26,1,4,5,2,3,6,7,8,9,10,11,12,13,21,22,27,14,24,15,16,17,18,23,19,20,30,31,28,29,32,33,36,34,35,37,38/E:(4,5)(10,11)(12,13)(14,15)(35,36)/F:m/E:m/CRV:38.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;;;;s21;s19;s23;s14;s24;s15;s20s21s24;s22s23;s16s20;s19;d19;d20;;;s31;s17s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s31;s36;/rC:.0014,6.773,0;4.3405,-7.5132,0;3.4759,-8.0157,0;.8689,6.2755,0;-.8661,6.2755,0;4.3434,-6.5132,0;2.6054,-7.5131,0;.8689,5.2703,0;-.8661,5.2703,0;-.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;.0014,4.7626,0;.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;2.3397,2.6472,0;1.7334,-6.008,0;.8674,1.5126,0;.8674,-.4976,0;.0014,3.7626,0;4.1006,-.4643,0;3.8014,1.2417,0;1.7334,3.7626,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;.0014,7.273,0;4.7735,-7.7632,0;3.4766,-8.5157,0;1.3015,6.5261,0;-1.2988,6.5261,0;4.7768,-6.2638,0;2.1731,-7.7644,0;1.3026,5.0216,0;-1.2999,5.0216,0;-.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;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;1.4834,-6.441,0;1.9834,-5.575,0;-.4316,3.5126,0;3.9291,-.934,0;5.4066,-.6749,0;

Duplicates CHEMBL110994

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110994.sdf

Formula	C₂₇H₃₀N₄O₆S
MW	538.62
InChIKey	OVROAIFGKUSYAZ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
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	2.91
logP	4.7954
PSA	136.66
MR	148.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.25413
PM7_Total_Energy_ev	-6412.7729
PM7_Electronic_Energy_ev	-61004.23507
PM7_Dipole_Debye	6.92361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	507.28
PM7_COSMO_Volue_cubic_ang	620.81
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.805639468455042
OPENEYE_Name	(2~{S},3~{R},4~{S})-3-(hydroxycarbamoyl)-2-methyl-4-[4-(o-tolylmethoxy)phenyl]sulfonyl-~{N}-phenyl-piperazine-1-carboxamide
SMILES	c1ccc(cc1)NC(=O)N2CCN(C(C2C)C(=O)NO)S(=O)(=O)c3ccc(cc3)OCc4ccccc4C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1ccccc1C)C(=O)Nc1ccccc1
InChI	1/C27H30N4O6S/c1-19-8-6-7-9-21(19)18-37-23-12-14-24(15-13-23)38(35,36)31-17-16-30(20(2)25(31)26(32)29-34)27(33)28-22-10-4-3-5-11-22/h3-15,20,25,34H,16-18H2,1-2H3,(H,28,33)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H30N4O6S/c1-19-8-6-7-9-21(19)18-37-23-12-14-24(15-13-23)38(35,36)31-17-16-30(20(2)25(31)26(32)29-34)27(33)28-22-10-4-3-5-11-22/h3-15,20,25,34H,16-18H2,1-2H3,(H,28,33)(H,29,32)/t20-,25+/m0/s1
AuxInfo	1/1/N:25,26,1,4,5,2,3,6,7,8,9,10,11,12,13,21,22,27,14,24,15,16,17,18,23,19,20,30,31,28,29,32,33,36,34,35,37,38/E:(4,5)(10,11)(12,13)(14,15)(35,36)/F:m/E:m/CRV:38.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;d8s9;s10d11;s12d13;;;;s21;s19;s23;s14;s24;s15;s20s21s24;s22s23;s16s20;s19;d19;d20;;;s31;s17s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s31;s36;/rC:.0014,6.773,0;4.3405,-7.5132,0;3.4759,-8.0157,0;.8689,6.2755,0;-.8661,6.2755,0;4.3434,-6.5132,0;2.6054,-7.5131,0;.8689,5.2703,0;-.8661,5.2703,0;-.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;.0014,4.7626,0;.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;2.3397,2.6472,0;1.7334,-6.008,0;.8674,1.5126,0;.8674,-.4976,0;.0014,3.7626,0;4.1006,-.4643,0;3.8014,1.2417,0;1.7334,3.7626,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.0855,-.2916,0;.8674,-5.508,0;.8674,-1.4976,0;.0014,7.273,0;4.7735,-7.7632,0;3.4766,-8.5157,0;1.3015,6.5261,0;-1.2988,6.5261,0;4.7768,-6.2638,0;2.1731,-7.7644,0;1.3026,5.0216,0;-1.2999,5.0216,0;-.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;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;1.4834,-6.441,0;1.9834,-5.575,0;-.4316,3.5126,0;3.9291,-.934,0;5.4066,-.6749,0;
Duplicates	CHEMBL110994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110994.sdf