CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192214 (2534585)

Formula C₁₉H₁₆N₂O₅S

MW 384.41

InChIKey ZPMYVCNZLBIACY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.1888

PSA 100.99

MR 102.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.30374

PM7_Total_Energy_ev -4573.97035

PM7_Electronic_Energy_ev -35777.78317

PM7_Dipole_Debye 3.23083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 356.01

PM7_COSMO_Volue_cubic_ang 418.55

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 3.2064402480270573

OPENEYE_Name [5-(dimethylamino)-1-naphthyl] 2-oxo-3~{H}-1,3-benzoxazole-4-sulfonate

SMILES c1cc2c(cccc2OS(=O)(=O)c3cccc4c3[nH]c(=O)o4)c(c1)N(C)C

Canonical_SMILES O=c1oc2c([nH]1)c(ccc2)S(=O)(=O)Oc1cccc2c1cccc2N(C)C

InChI 1/C19H16N2O5S/c1-21(2)14-8-3-7-13-12(14)6-4-9-15(13)26-27(23,24)17-11-5-10-16-18(17)20-19(22)25-16/h3-11H,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H16N2O5S/c1-21(2)14-8-3-7-13-12(14)6-4-9-15(13)26-27(23,24)17-11-5-10-16-18(17)20-19(22)25-16/h3-11H,1-2H3,(H,20,22)

AuxInfo 1/1/N:18,19,1,2,3,5,4,6,8,7,9,10,11,13,15,14,16,12,17,20,21,22,23,24,25,26,27/E:(1,2)(23,24)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;s5;s4d10;;d6s10;s7d12;d8s11;d9s12;;;;s12s17;s13s18s19;d17;;;s14s17;s15;s16d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;/rC:.8678,-5.5015,0;-1.744,-2.9996,0;0,1.0058,0;.8715,-4.496,0;-1.7403,-4.0045,0;-.002,-6.0063,0;.868,1.5138,0;-.8735,-2.496,0;;-.8738,-4.5038,0;-.0033,-4.0002,0;1.736,-.0012,0;-.8682,-5.5054,0;1.736,1.0058,0;.0007,-2.9973,0;.868,-.4978,0;3.2858,.5023,0;-3.2488,-5.8863,0;-2.3791,-7.3841,0;2.6938,-.3125,0;-2.3815,-6.3841,0;4.2858,.5024,0;1.8675,-1.4983,0;-.1325,-1.4973,0;2.6938,1.3169,0;.867,-2.4978,0;.8675,-1.4978,0;1.3007,-5.7519,0;-2.1776,-2.7506,0;-.4337,1.2545,0;1.304,-4.2451,0;-2.1727,-4.2555,0;-.0017,-6.5063,0;.868,2.0138,0;-.8744,-1.996,0;-.4327,-.2506,0;-2.9999,-5.4527,0;-3.4977,-6.3199,0;-3.6824,-5.6374,0;-2.8791,-7.3854,0;-1.8791,-7.3829,0;-2.3778,-7.8841,0;2.8483,-.788,0;

Duplicates CHEMBL5192214

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192214.sdf

Formula	C₁₉H₁₆N₂O₅S
MW	384.41
InChIKey	ZPMYVCNZLBIACY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.1888
PSA	100.99
MR	102.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.30374
PM7_Total_Energy_ev	-4573.97035
PM7_Electronic_Energy_ev	-35777.78317
PM7_Dipole_Debye	3.23083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	356.01
PM7_COSMO_Volue_cubic_ang	418.55
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	3.2064402480270573
OPENEYE_Name	[5-(dimethylamino)-1-naphthyl] 2-oxo-3~{H}-1,3-benzoxazole-4-sulfonate
SMILES	c1cc2c(cccc2OS(=O)(=O)c3cccc4c3[nH]c(=O)o4)c(c1)N(C)C
Canonical_SMILES	O=c1oc2c([nH]1)c(ccc2)S(=O)(=O)Oc1cccc2c1cccc2N(C)C
InChI	1/C19H16N2O5S/c1-21(2)14-8-3-7-13-12(14)6-4-9-15(13)26-27(23,24)17-11-5-10-16-18(17)20-19(22)25-16/h3-11H,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H16N2O5S/c1-21(2)14-8-3-7-13-12(14)6-4-9-15(13)26-27(23,24)17-11-5-10-16-18(17)20-19(22)25-16/h3-11H,1-2H3,(H,20,22)
AuxInfo	1/1/N:18,19,1,2,3,5,4,6,8,7,9,10,11,13,15,14,16,12,17,20,21,22,23,24,25,26,27/E:(1,2)(23,24)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s2;s3;s5;s4d10;;d6s10;s7d12;d8s11;d9s12;;;;s12s17;s13s18s19;d17;;;s14s17;s15;s16d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;/rC:.8678,-5.5015,0;-1.744,-2.9996,0;0,1.0058,0;.8715,-4.496,0;-1.7403,-4.0045,0;-.002,-6.0063,0;.868,1.5138,0;-.8735,-2.496,0;;-.8738,-4.5038,0;-.0033,-4.0002,0;1.736,-.0012,0;-.8682,-5.5054,0;1.736,1.0058,0;.0007,-2.9973,0;.868,-.4978,0;3.2858,.5023,0;-3.2488,-5.8863,0;-2.3791,-7.3841,0;2.6938,-.3125,0;-2.3815,-6.3841,0;4.2858,.5024,0;1.8675,-1.4983,0;-.1325,-1.4973,0;2.6938,1.3169,0;.867,-2.4978,0;.8675,-1.4978,0;1.3007,-5.7519,0;-2.1776,-2.7506,0;-.4337,1.2545,0;1.304,-4.2451,0;-2.1727,-4.2555,0;-.0017,-6.5063,0;.868,2.0138,0;-.8744,-1.996,0;-.4327,-.2506,0;-2.9999,-5.4527,0;-3.4977,-6.3199,0;-3.6824,-5.6374,0;-2.8791,-7.3854,0;-1.8791,-7.3829,0;-2.3778,-7.8841,0;2.8483,-.788,0;
Duplicates	CHEMBL5192214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192214.sdf