CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180759_m1 (96542)

Formula C₂₄H₁₇N₃O₇S₃

MW 555.59

InChIKey NAXWWTPJXAIEJE-TVBGBDJRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 8.2009

PSA 211.58

MR 139.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.17918

PM7_Total_Energy_ev -6330.82397

PM7_Electronic_Energy_ev -51668.07502

PM7_Dipole_Debye 3.0185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.62

PM7_COSMO_Area_square_ang 489.67

PM7_COSMO_Volue_cubic_ang 565.52

PM7_Electron_Affinity_ev 1.62

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -5.4235

PM7_Electronigativity_ev 5.4235

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 3.8667480281319837

OPENEYE_Name 2-[4-[(~{E})-(1-hydroxy-4-sulfo-2-naphthyl)azo]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

SMILES c1ccc2c(c1)c(c(cc2S(=O)(=O)O)N=Nc3ccc(cc3)c4nc5ccc(c(c5s4)S(=O)(=O)O)C)O

Canonical_SMILES Oc1c(/N=N/c2ccc(cc2)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O

InChI 1/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/f/h29,32H

InChI_3D 1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+

AuxInfo 1/1/N:24,2,1,4,3,7,5,6,9,10,8,11,15,14,17,13,12,16,18,21,19,20,22,23,25,26,27,32,28,29,33,30,31,34,35,36,37/E:(7,8)(9,10)(29,30,31)(32,33,34)/F:24,2,1,4,3,7,5,6,9,10,8,11,15,14,17,13,12,16,18,21,19,20,22,23,25,26,27,32,33,28,29,34,30,31,35,36,37/E:(7,8)(9,10)(30,31)(33,34)/CRV:36.6,37.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;d3;d4s12;s5d6;s7;s8;s9d10;s11;s12d18;d16;d11s13;d15s20;s14;s15;s16d23;s17;s18w26;;;;;s19;;;s20s23;s21d28d29s33;s22d30d31s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s32;s33;s34;/rC:11.805,-.3668,0;12.3081,.504,0;10.7995,-.3724,0;11.8055,1.3692,0;4.7832,1.3699,0;4.7834,-.3651,0;;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;9.2981,2.2402,0;10.302,.5014,0;10.8039,1.3729,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;8.7961,1.3686,0;9.2992,.4955,0;1.736,1.0058,0;10.3029,2.2384,0;.868,1.5138,0;3.2858,.5023,0;-1.5181,1.8763,0;2.6938,-.3125,0;7.2962,.5025,0;7.7961,1.3686,0;10.3126,4.2539,0;12.0443,3.2534,0;-.132,2.5138,0;1.868,2.5138,0;8.8013,-.3718,0;11.6787,4.6195,0;.868,3.5138,0;2.6938,1.3169,0;11.1784,3.7537,0;.868,2.5138,0;12.0562,-.7992,0;12.8081,.5046,0;10.5494,-.8054,0;12.0557,1.8021,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4327,-.2506,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;9.0482,2.6732,0;-1.7668,1.4426,0;-1.9519,2.125,0;-1.2694,2.3101,0;9.0523,-.8042,0;11.4288,5.0526,0;.435,3.7638,0;

Duplicates ChEBI180759_m1;ChEBI184400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180759_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180759_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180759_m1.sdf

Formula	C₂₄H₁₇N₃O₇S₃
MW	555.59
InChIKey	NAXWWTPJXAIEJE-TVBGBDJRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	8.2009
PSA	211.58
MR	139.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.17918
PM7_Total_Energy_ev	-6330.82397
PM7_Electronic_Energy_ev	-51668.07502
PM7_Dipole_Debye	3.0185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.62
PM7_COSMO_Area_square_ang	489.67
PM7_COSMO_Volue_cubic_ang	565.52
PM7_Electron_Affinity_ev	1.62
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-5.4235
PM7_Electronigativity_ev	5.4235
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	3.8667480281319837
OPENEYE_Name	2-[4-[(~{E})-(1-hydroxy-4-sulfo-2-naphthyl)azo]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
SMILES	c1ccc2c(c1)c(c(cc2S(=O)(=O)O)N=Nc3ccc(cc3)c4nc5ccc(c(c5s4)S(=O)(=O)O)C)O
Canonical_SMILES	Oc1c(/N=N/c2ccc(cc2)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O
InChI	1/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/f/h29,32H
InChI_3D	1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+
AuxInfo	1/1/N:24,2,1,4,3,7,5,6,9,10,8,11,15,14,17,13,12,16,18,21,19,20,22,23,25,26,27,32,28,29,33,30,31,34,35,36,37/E:(7,8)(9,10)(29,30,31)(32,33,34)/F:24,2,1,4,3,7,5,6,9,10,8,11,15,14,17,13,12,16,18,21,19,20,22,23,25,26,27,32,33,28,29,34,30,31,35,36,37/E:(7,8)(9,10)(30,31)(33,34)/CRV:36.6,37.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;d3;d4s12;s5d6;s7;s8;s9d10;s11;s12d18;d16;d11s13;d15s20;s14;s15;s16d23;s17;s18w26;;;;;s19;;;s20s23;s21d28d29s33;s22d30d31s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s32;s33;s34;/rC:11.805,-.3668,0;12.3081,.504,0;10.7995,-.3724,0;11.8055,1.3692,0;4.7832,1.3699,0;4.7834,-.3651,0;;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;9.2981,2.2402,0;10.302,.5014,0;10.8039,1.3729,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;8.7961,1.3686,0;9.2992,.4955,0;1.736,1.0058,0;10.3029,2.2384,0;.868,1.5138,0;3.2858,.5023,0;-1.5181,1.8763,0;2.6938,-.3125,0;7.2962,.5025,0;7.7961,1.3686,0;10.3126,4.2539,0;12.0443,3.2534,0;-.132,2.5138,0;1.868,2.5138,0;8.8013,-.3718,0;11.6787,4.6195,0;.868,3.5138,0;2.6938,1.3169,0;11.1784,3.7537,0;.868,2.5138,0;12.0562,-.7992,0;12.8081,.5046,0;10.5494,-.8054,0;12.0557,1.8021,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4327,-.2506,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;9.0482,2.6732,0;-1.7668,1.4426,0;-1.9519,2.125,0;-1.2694,2.3101,0;9.0523,-.8042,0;11.4288,5.0526,0;.435,3.7638,0;
Duplicates	ChEBI180759_m1;ChEBI184400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180759_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180759_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180759_m1.sdf