CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195651_t0 (2538384)

Formula C₂₃H₂₇N₃O₆S

MW 473.54

InChIKey VVIOPSMXXVLJLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 5.519

PSA 124.96

MR 131.003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.53944

PM7_Total_Energy_ev -5693.79011

PM7_Electronic_Energy_ev -48763.92988

PM7_Dipole_Debye 4.80508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 461.03

PM7_COSMO_Volue_cubic_ang 534.59

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -5.565

PM7_Electronigativity_ev 5.565

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 3.7813461538461537

OPENEYE_Name (4-nitrophenyl) 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate

SMILES c1cc(ccc1C2CCCCC2)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C1CCCCC1)Oc1ccc(cc1)[N](=O)O

InChI 1/C23H27N3O6S/c27-23(32-21-10-8-20(9-11-21)26(28)29)24-14-16-25(17-15-24)33(30,31)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,18H,1-5,14-17H2

InChI_3D 1S/C23H28N3O6S/c27-23(32-21-10-8-20(9-11-21)26(28)29)24-14-16-25(17-15-24)33(30,31)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,18H,1-5,14-17H2,(H,28,29)

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,4,5,6,7,8,19,20,21,22,23,9,10,11,12,13,24,25,26,28,27,29,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29)(30,31)/CRV:26.5,33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s9s17s18;s13s19s20;s21s22;s10;s26;d13;d26;;;s11s13;s12s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:1.7349,5.0255,0;-.0001,5.0255,0;.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;1.7334,-5.008,0;1.7334,-2.9976,0;.8674,3.5126,0;.8674,-1.4976,0;2.1627,8.8105,0;2.5056,7.8711,0;1.1787,8.989,0;1.858,7.1024,0;.5311,8.2202,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,7.273,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;2.5994,-6.508,0;.0014,-1.9976,0;.8674,-6.508,0;1.8674,2.5126,0;-.1326,2.5126,0;1.7334,-1.9976,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1686,3.7716,0;-.4338,3.7716,0;2.1642,9.3105,0;2.6552,8.8968,0;2.9386,8.1211,0;2.8266,7.4878,0;.7464,9.2402,0;1.3515,9.4581,0;2.291,6.8524,0;1.6879,6.6322,0;.0966,7.9728,0;.2112,8.6045,0;-.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;.3747,7.1881,0;

Duplicates CHEMBL5195651_t0;CHEMBL5195651_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195651_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195651_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195651_t0.sdf

Formula	C₂₃H₂₇N₃O₆S
MW	473.54
InChIKey	VVIOPSMXXVLJLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	5.519
PSA	124.96
MR	131.003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.53944
PM7_Total_Energy_ev	-5693.79011
PM7_Electronic_Energy_ev	-48763.92988
PM7_Dipole_Debye	4.80508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	461.03
PM7_COSMO_Volue_cubic_ang	534.59
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-5.565
PM7_Electronigativity_ev	5.565
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	3.7813461538461537
OPENEYE_Name	(4-nitrophenyl) 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
SMILES	c1cc(ccc1C2CCCCC2)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C1CCCCC1)Oc1ccc(cc1)[N](=O)O
InChI	1/C23H27N3O6S/c27-23(32-21-10-8-20(9-11-21)26(28)29)24-14-16-25(17-15-24)33(30,31)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,18H,1-5,14-17H2
InChI_3D	1S/C23H28N3O6S/c27-23(32-21-10-8-20(9-11-21)26(28)29)24-14-16-25(17-15-24)33(30,31)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,18H,1-5,14-17H2,(H,28,29)
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,4,5,6,7,8,19,20,21,22,23,9,10,11,12,13,24,25,26,28,27,29,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29)(30,31)/CRV:26.5,33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s9s17s18;s13s19s20;s21s22;s10;s26;d13;d26;;;s11s13;s12s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:1.7349,5.0255,0;-.0001,5.0255,0;.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,5.523,0;1.7334,-5.008,0;1.7334,-2.9976,0;.8674,3.5126,0;.8674,-1.4976,0;2.1627,8.8105,0;2.5056,7.8711,0;1.1787,8.989,0;1.858,7.1024,0;.5311,8.2202,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,7.273,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;2.5994,-6.508,0;.0014,-1.9976,0;.8674,-6.508,0;1.8674,2.5126,0;-.1326,2.5126,0;1.7334,-1.9976,0;.8674,2.5126,0;2.1675,5.2761,0;-.4327,5.2761,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1686,3.7716,0;-.4338,3.7716,0;2.1642,9.3105,0;2.6552,8.8968,0;2.9386,8.1211,0;2.8266,7.4878,0;.7464,9.2402,0;1.3515,9.4581,0;2.291,6.8524,0;1.6879,6.6322,0;.0966,7.9728,0;.2112,8.6045,0;-.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;.3747,7.1881,0;
Duplicates	CHEMBL5195651_t0;CHEMBL5195651_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195651_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195651_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195651_t0.sdf