CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185634 (2527434)

Formula C₉H₇IO₃S

MW 322.12

InChIKey CFQZPGAFUFFJDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.1074

PSA 51.75

MR 62.592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.33011

PM7_Total_Energy_ev -2484.95089

PM7_Electronic_Energy_ev -13538.5725

PM7_Dipole_Debye 4.15105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 228.43

PM7_COSMO_Volue_cubic_ang 247.12

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.103128153380424

OPENEYE_Name 7-iodo-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide

SMILES c1cc(cc2c1OS(=O)(=O)CC=C2)I

Canonical_SMILES Ic1ccc2c(c1)C=CCS(=O)(=O)O2

InChI 1/C9H7IO3S/c10-8-3-4-9-7(6-8)2-1-5-14(11,12)13-9/h1-4,6H,5H2

InChI_3D 1S/C9H7IO3S/c10-8-3-4-9-7(6-8)2-1-5-14(11,12)13-9/h1-4,6H,5H2

AuxInfo 1/0/N:8,7,2,1,9,3,4,6,5,14,10,11,12,13/E:(11,12)/CRV:14.6/rA:21nCCCCCCCCCOOOSIHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s5;s9d10d11s12;s6;s1;s2;s3;s7;s8;s9;s9;/rC:3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;.4384,.9159,0;4.8206,-1.0112,0;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;

Duplicates CHEMBL5185634

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185634.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185634.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185634.sdf

Formula	C₉H₇IO₃S
MW	322.12
InChIKey	CFQZPGAFUFFJDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.1074
PSA	51.75
MR	62.592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.33011
PM7_Total_Energy_ev	-2484.95089
PM7_Electronic_Energy_ev	-13538.5725
PM7_Dipole_Debye	4.15105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	228.43
PM7_COSMO_Volue_cubic_ang	247.12
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.103128153380424
OPENEYE_Name	7-iodo-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide
SMILES	c1cc(cc2c1OS(=O)(=O)CC=C2)I
Canonical_SMILES	Ic1ccc2c(c1)C=CCS(=O)(=O)O2
InChI	1/C9H7IO3S/c10-8-3-4-9-7(6-8)2-1-5-14(11,12)13-9/h1-4,6H,5H2
InChI_3D	1S/C9H7IO3S/c10-8-3-4-9-7(6-8)2-1-5-14(11,12)13-9/h1-4,6H,5H2
AuxInfo	1/0/N:8,7,2,1,9,3,4,6,5,14,10,11,12,13/E:(11,12)/CRV:14.6/rA:21nCCCCCCCCCOOOSIHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s5;s9d10d11s12;s6;s1;s2;s3;s7;s8;s9;s9;/rC:3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;.4384,.9159,0;4.8206,-1.0112,0;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;
Duplicates	CHEMBL5185634
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185634.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185634.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185634.sdf