CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3654_s0 (1428)

Formula C₁₄H₁₁ClN₂O₄S

MW 338.76

InChIKey JIVPVXMEBJLZRO-QDYITYEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.0341

PSA 117.87

MR 82.9344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.7935

PM7_Total_Energy_ev -3864.85451

PM7_Electronic_Energy_ev -26773.64691

PM7_Dipole_Debye 5.69857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 305.26

PM7_COSMO_Volue_cubic_ang 346.31

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -5.6575

PM7_Electronigativity_ev 5.6575

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 3.5114982172243554

OPENEYE_Name 2-chloro-5-[(1~{S})-1-hydroxy-3-oxo-isoindolin-1-yl]benzenesulfonamide

SMILES c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O

Canonical_SMILES O=C1N[C@](c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl

InChI 1/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/f/h17H,16H2

InChI_3D 1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,12,11,13,14,22,16,15,17,20,18,19,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:33cCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s7;s6d11;s8;s9s10;s13s14;;d13;;;s14;s11s16d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.0739,1.6893,0;5.9445,2.1919,0;4.2064,3.1919,0;1.736,-.0013,0;4.2093,2.1918,0;1.736,1.0058,0;5.0769,3.6945,0;5.9504,3.1971,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;5.071,5.6945,0;3.0028,-1.2637,0;4.074,4.6915,0;6.074,4.6974,0;1.9822,2.9156,0;5.074,4.6945,0;6.8164,3.6971,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.0732,1.1893,0;6.3767,1.9407,0;3.773,3.4412,0;3.7858,.5022,0;4.6372,5.9432,0;5.5033,5.9457,0;1.4849,2.9679,0;

Duplicates ChEBI3654_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3654_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3654_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3654_s0.sdf

Formula	C₁₄H₁₁ClN₂O₄S
MW	338.76
InChIKey	JIVPVXMEBJLZRO-QDYITYEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.0341
PSA	117.87
MR	82.9344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.7935
PM7_Total_Energy_ev	-3864.85451
PM7_Electronic_Energy_ev	-26773.64691
PM7_Dipole_Debye	5.69857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	305.26
PM7_COSMO_Volue_cubic_ang	346.31
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-5.6575
PM7_Electronigativity_ev	5.6575
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	3.5114982172243554
OPENEYE_Name	2-chloro-5-[(1~{S})-1-hydroxy-3-oxo-isoindolin-1-yl]benzenesulfonamide
SMILES	c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O
Canonical_SMILES	O=C1N[C@](c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl
InChI	1/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/f/h17H,16H2
InChI_3D	1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,12,11,13,14,22,16,15,17,20,18,19,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:33cCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s7;s6d11;s8;s9s10;s13s14;;d13;;;s14;s11s16d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.0739,1.6893,0;5.9445,2.1919,0;4.2064,3.1919,0;1.736,-.0013,0;4.2093,2.1918,0;1.736,1.0058,0;5.0769,3.6945,0;5.9504,3.1971,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;5.071,5.6945,0;3.0028,-1.2637,0;4.074,4.6915,0;6.074,4.6974,0;1.9822,2.9156,0;5.074,4.6945,0;6.8164,3.6971,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.0732,1.1893,0;6.3767,1.9407,0;3.773,3.4412,0;3.7858,.5022,0;4.6372,5.9432,0;5.5033,5.9457,0;1.4849,2.9679,0;
Duplicates	ChEBI3654_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3654_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3654_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3654_s0.sdf