CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34946 (11376)

Formula C₂₉H₂₀ClN₇O₁₁S₃

MW 774.15

InChIKey JQYMGXZJTCOARG-KIAKJPGBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 18

HB_Donor 7

HB_Acceptor 14

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.54

logP 7.8961

PSA 323.17

MR 180.756

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.91821

PM7_Total_Energy_ev -9179.17387

PM7_Electronic_Energy_ev -99139.7226

PM7_Dipole_Debye 12.56235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -2.563

PM7_COSMO_Area_square_ang 570.77

PM7_COSMO_Volue_cubic_ang 739.69

PM7_Electron_Affinity_ev 2.563

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 6.228

PM7_Global_Hardness_ev 3.114

PM7_Global_Softness_ev 0.32113037893384716

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -0.7785

PM7_Electrophilicity_ev 5.174747752087347

OPENEYE_Name 1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid

SMILES c1ccc2c(c1)C(=O)c3c(c(c(cc3Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6cccc(c6)S(=O)(=O)O)S(=O)(=O)O)N)C2=O

Canonical_SMILES OS(=O)(=O)c1cc(Nc2ccc(c(c2)S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)cccc1

InChI 1/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/f/h33-34,40,43,46H

InChI_3D 1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)

AuxInfo 1/1/N:1,2,3,6,9,4,5,7,8,11,10,12,18,17,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,51,33,34,35,36,31,32,30,37,38,39,40,45,41,42,46,43,44,47,48,49,50/E:(40,41,42)(43,44,45)(46,47,48)/F:1,2,3,6,9,4,5,7,8,11,10,12,18,17,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,51,33,34,35,36,31,32,30,37,38,45,39,40,46,41,42,47,43,44,48,49,50/E:(41,42)(44,45)(47,48)/CRV:49.6,50.6,51.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOSSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;;;d4;d5s13;;d15;s7d10;s6d11;s8;d12s15;s16;d9s11;s10d19;s12d21;;;;s13s15;s14s16;d25s26;s25d27;d26s27;s21;s17s20;s18s25;s19s26;d28;d29;;;;;;;;;;s22d39d40s45;s23d41d42s46;s24d43d44s47;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s34;s35;s36;s45;s46;s47;/rC:-7.6081,-6.3435,0;-7.6136,-7.3491,0;-1.7446,2.9962,0;-6.7375,-5.8505,0;-6.7485,-7.8616,0;-1.7372,1.9962,0;-1.7336,-2.9975,0;-.8676,-2.4975,0;-.8762,3.5026,0;-.8705,-4.5027,0;-.0021,2.0039,0;-2.3924,-6.3722,0;-5.8711,-6.353,0;-5.8778,-7.3586,0;-4.1344,-6.3621,0;-4.1402,-7.3702,0;-1.7395,-3.9975,0;-.8704,1.4974,0;.0015,-3.0027,0;-3.2633,-5.8658,0;-3.2749,-7.882,0;-.0006,3.009,0;.0044,-4.0078,0;-2.3983,-7.3803,0;;.8675,-1.5027,0;1.735,0,0;-5.0017,-5.8588,0;-5.0152,-7.8699,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.2875,-9.632,0;-3.2589,-4.8658,0;-.8675,.4974,0;.8675,-2.5027,0;-4.9972,-4.8588,0;-5.0233,-8.8699,0;.3594,4.3766,0;1.367,2.649,0;2.0199,-4.0228,0;1.0148,-5.7519,0;-2.0388,-8.748,0;-1.0305,-7.0208,0;1.727,4.0166,0;2.3819,-5.3899,0;-.6711,-8.3885,0;.8632,3.5128,0;1.5174,-4.8873,0;-1.5347,-7.8844,0;2.6025,.4974,0;-8.0394,-6.0906,0;-8.0487,-7.5955,0;-2.179,3.2436,0;-6.735,-5.3505,0;-6.7512,-8.3616,0;-2.1692,1.7443,0;-2.1659,-2.7462,0;-.8668,-1.9975,0;-.8799,4.0026,0;-.8734,-5.0027,0;.4312,1.7545,0;-1.9583,-6.1241,0;-3.7223,-9.8788,0;-2.8563,-9.8851,0;-3.6908,-4.6139,0;-1.2998,.2462,0;1.3005,-2.7527,0;1.7248,4.5166,0;2.8157,-5.1411,0;-.6735,-8.8885,0;

Duplicates ChEBI34946

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34946.sdf

Formula	C₂₉H₂₀ClN₇O₁₁S₃
MW	774.15
InChIKey	JQYMGXZJTCOARG-KIAKJPGBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	18
HB_Donor	7
HB_Acceptor	14
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.54
logP	7.8961
PSA	323.17
MR	180.756
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.91821
PM7_Total_Energy_ev	-9179.17387
PM7_Electronic_Energy_ev	-99139.7226
PM7_Dipole_Debye	12.56235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-2.563
PM7_COSMO_Area_square_ang	570.77
PM7_COSMO_Volue_cubic_ang	739.69
PM7_Electron_Affinity_ev	2.563
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	6.228
PM7_Global_Hardness_ev	3.114
PM7_Global_Softness_ev	0.32113037893384716
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-0.7785
PM7_Electrophilicity_ev	5.174747752087347
OPENEYE_Name	1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acid
SMILES	c1ccc2c(c1)C(=O)c3c(c(c(cc3Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6cccc(c6)S(=O)(=O)O)S(=O)(=O)O)N)C2=O
Canonical_SMILES	OS(=O)(=O)c1cc(Nc2ccc(c(c2)S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)cccc1
InChI	1/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/f/h33-34,40,43,46H
InChI_3D	1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
AuxInfo	1/1/N:1,2,3,6,9,4,5,7,8,11,10,12,18,17,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,51,33,34,35,36,31,32,30,37,38,39,40,45,41,42,46,43,44,47,48,49,50/E:(40,41,42)(43,44,45)(46,47,48)/F:1,2,3,6,9,4,5,7,8,11,10,12,18,17,22,13,14,19,20,23,24,15,16,21,28,29,27,25,26,51,33,34,35,36,31,32,30,37,38,45,39,40,46,41,42,47,43,44,48,49,50/E:(41,42)(44,45)(47,48)/CRV:49.6,50.6,51.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOSSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;;;d4;d5s13;;d15;s7d10;s6d11;s8;d12s15;s16;d9s11;s10d19;s12d21;;;;s13s15;s14s16;d25s26;s25d27;d26s27;s21;s17s20;s18s25;s19s26;d28;d29;;;;;;;;;;s22d39d40s45;s23d41d42s46;s24d43d44s47;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s34;s35;s36;s45;s46;s47;/rC:-7.6081,-6.3435,0;-7.6136,-7.3491,0;-1.7446,2.9962,0;-6.7375,-5.8505,0;-6.7485,-7.8616,0;-1.7372,1.9962,0;-1.7336,-2.9975,0;-.8676,-2.4975,0;-.8762,3.5026,0;-.8705,-4.5027,0;-.0021,2.0039,0;-2.3924,-6.3722,0;-5.8711,-6.353,0;-5.8778,-7.3586,0;-4.1344,-6.3621,0;-4.1402,-7.3702,0;-1.7395,-3.9975,0;-.8704,1.4974,0;.0015,-3.0027,0;-3.2633,-5.8658,0;-3.2749,-7.882,0;-.0006,3.009,0;.0044,-4.0078,0;-2.3983,-7.3803,0;;.8675,-1.5027,0;1.735,0,0;-5.0017,-5.8588,0;-5.0152,-7.8699,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.2875,-9.632,0;-3.2589,-4.8658,0;-.8675,.4974,0;.8675,-2.5027,0;-4.9972,-4.8588,0;-5.0233,-8.8699,0;.3594,4.3766,0;1.367,2.649,0;2.0199,-4.0228,0;1.0148,-5.7519,0;-2.0388,-8.748,0;-1.0305,-7.0208,0;1.727,4.0166,0;2.3819,-5.3899,0;-.6711,-8.3885,0;.8632,3.5128,0;1.5174,-4.8873,0;-1.5347,-7.8844,0;2.6025,.4974,0;-8.0394,-6.0906,0;-8.0487,-7.5955,0;-2.179,3.2436,0;-6.735,-5.3505,0;-6.7512,-8.3616,0;-2.1692,1.7443,0;-2.1659,-2.7462,0;-.8668,-1.9975,0;-.8799,4.0026,0;-.8734,-5.0027,0;.4312,1.7545,0;-1.9583,-6.1241,0;-3.7223,-9.8788,0;-2.8563,-9.8851,0;-3.6908,-4.6139,0;-1.2998,.2462,0;1.3005,-2.7527,0;1.7248,4.5166,0;2.8157,-5.1411,0;-.6735,-8.8885,0;
Duplicates	ChEBI34946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34946.sdf