CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192837 (2535281)

Formula C₁₉H₁₈N₂O₄S

MW 370.42

InChIKey SGCIORRNJLTRBG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.1244

PSA 96.79

MR 101.164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.84987

PM7_Total_Energy_ev -4305.36046

PM7_Electronic_Energy_ev -34294.16709

PM7_Dipole_Debye 9.17558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 354.56

PM7_COSMO_Volue_cubic_ang 420.44

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.0678239472349063

OPENEYE_Name 2-(cyclopropylsulfonylamino)-~{N}-(2-methylbenzofuran-7-yl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2cccc3c2oc(c3)C)NS(=O)(=O)C4CC4

Canonical_SMILES Cc1oc2c(c1)cccc2NC(=O)c1ccccc1NS(=O)(=O)C1CC1

InChI 1/C19H18N2O4S/c1-12-11-13-5-4-8-17(18(13)25-12)20-19(22)15-6-2-3-7-16(15)21-26(23,24)14-9-10-14/h2-8,11,14,21H,9-10H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H18N2O4S/c1-12-11-13-5-4-8-17(18(13)25-12)20-19(22)15-6-2-3-7-16(15)21-26(23,24)14-9-10-14/h2-8,11,14,21H,9-10H2,1H3,(H,20,22)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,16,17,8,14,9,18,10,11,12,13,15,20,21,22,23,24,25,26/E:(9,10)(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4s8;d5;d6s10;d7;d9s12;d8;s10;;s16;s16s17;s14;s12s15;s11;d15;;;s13s14;s18s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;/rC:.874,5.5139,0;.0109,6.0189,0;;.868,-.4978,0;.874,4.5138,0;-.8611,5.5189,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.002,4.0138,0;-.87,4.5138,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.002,3.0138,0;-5.4124,4.2602,0;-5.752,5.2008,0;-4.7656,5.0253,0;4.2858,.5024,0;.868,2.5138,0;-2.3881,3.6433,0;-.8641,2.5138,0;-3.7552,3.2813,0;-2.7501,5.0104,0;2.6938,1.3169,0;-3.2527,4.1458,0;1.3078,5.7626,0;.0131,6.5189,0;-.4327,-.2506,0;.8677,-.9978,0;1.3066,4.2632,0;-1.2926,5.7715,0;-.4337,1.2545,0;2.8483,-.788,0;-5.8462,4.0115,0;-5.0923,3.8761,0;-5.7511,5.7008,0;-6.2446,5.115,0;-4.5935,5.4948,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.301,2.7638,0;-2.3896,3.1433,0;

Duplicates CHEMBL5192837

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192837.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192837.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192837.sdf

Formula	C₁₉H₁₈N₂O₄S
MW	370.42
InChIKey	SGCIORRNJLTRBG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.1244
PSA	96.79
MR	101.164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.84987
PM7_Total_Energy_ev	-4305.36046
PM7_Electronic_Energy_ev	-34294.16709
PM7_Dipole_Debye	9.17558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	354.56
PM7_COSMO_Volue_cubic_ang	420.44
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.0678239472349063
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-(2-methylbenzofuran-7-yl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cccc3c2oc(c3)C)NS(=O)(=O)C4CC4
Canonical_SMILES	Cc1oc2c(c1)cccc2NC(=O)c1ccccc1NS(=O)(=O)C1CC1
InChI	1/C19H18N2O4S/c1-12-11-13-5-4-8-17(18(13)25-12)20-19(22)15-6-2-3-7-16(15)21-26(23,24)14-9-10-14/h2-8,11,14,21H,9-10H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H18N2O4S/c1-12-11-13-5-4-8-17(18(13)25-12)20-19(22)15-6-2-3-7-16(15)21-26(23,24)14-9-10-14/h2-8,11,14,21H,9-10H2,1H3,(H,20,22)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,16,17,8,14,9,18,10,11,12,13,15,20,21,22,23,24,25,26/E:(9,10)(23,24)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4s8;d5;d6s10;d7;d9s12;d8;s10;;s16;s16s17;s14;s12s15;s11;d15;;;s13s14;s18s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;/rC:.874,5.5139,0;.0109,6.0189,0;;.868,-.4978,0;.874,4.5138,0;-.8611,5.5189,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.002,4.0138,0;-.87,4.5138,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.002,3.0138,0;-5.4124,4.2602,0;-5.752,5.2008,0;-4.7656,5.0253,0;4.2858,.5024,0;.868,2.5138,0;-2.3881,3.6433,0;-.8641,2.5138,0;-3.7552,3.2813,0;-2.7501,5.0104,0;2.6938,1.3169,0;-3.2527,4.1458,0;1.3078,5.7626,0;.0131,6.5189,0;-.4327,-.2506,0;.8677,-.9978,0;1.3066,4.2632,0;-1.2926,5.7715,0;-.4337,1.2545,0;2.8483,-.788,0;-5.8462,4.0115,0;-5.0923,3.8761,0;-5.7511,5.7008,0;-6.2446,5.115,0;-4.5935,5.4948,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;1.301,2.7638,0;-2.3896,3.1433,0;
Duplicates	CHEMBL5192837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192837.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192837.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192837.sdf