CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185245 (99893)

Formula C₂₆H₁₉N₅O₁₃S₄

MW 737.7

InChIKey DUUHLAZWLLCPSP-KOERGIFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 18

HB_Donor 6

HB_Acceptor 13

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.73

logP 10.0028

PSA 346.69

MR 168.553

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.85092

PM7_Total_Energy_ev -8923.5667

PM7_Electronic_Energy_ev -83484.86068

PM7_Dipole_Debye 8.32877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.898

PM7_COSMO_Area_square_ang 592.28

PM7_COSMO_Volue_cubic_ang 715.04

PM7_Electron_Affinity_ev 1.898

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -5.4265

PM7_Electronigativity_ev 5.4265

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 4.172722438713334

OPENEYE_Name 6-amino-4-hydroxy-3-[(~{E})-[7-sulfo-4-[(~{E})-(4-sulfophenyl)azo]-1-naphthyl]azo]naphthalene-2,7-disulfonic acid

SMILES c1cc(cc2c1c(ccc2N=Nc3c(c4cc(c(cc4cc3S(=O)(=O)O)S(=O)(=O)O)N)O)N=Nc5ccc(cc5)S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES Oc1c2cc(N)c(cc2cc(c1/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/f/h33,36,39,42H

InChI_3D 1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b29-28+,31-30+

AuxInfo 1/1/N:4,5,7,8,6,1,2,3,11,10,12,9,15,17,23,24,13,14,16,21,18,19,26,25,20,22,31,27,28,29,30,40,32,33,41,34,35,42,38,39,44,36,37,43,45,46,48,47/E:(1,2)(3,4)(33,34,35)(36,37,38)(39,40,41)(42,43,44)/F:4,5,7,8,6,1,2,3,11,10,12,9,15,17,23,24,13,14,16,21,18,19,26,25,20,22,31,27,28,29,30,40,41,32,33,42,34,35,44,38,39,43,36,37,45,46,48,47/E:(1,2)(3,4)(34,35)(37,38)(40,41)(43,44)/CRV:45.6,46.6,47.6,48.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;;;;s1;d9;s10d11s14;s12s13;s4d5;s2d13;s3d16;;s9;s14d20;s7d8;s6d12;d10s20;s11d21;s17;s18w27;s19;s20w29;s21;;;;;;;;;s22;;;;;s23d32d33s41;s24d34d35s42;s25d36d37s43;s26d38d39s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s40;s41;s42;s43;s44;/rC:2.6038,-.4989,0;;0,1.0057,0;2.6005,-3.4959,0;.8655,-3.4953,0;3.4748,.0022,0;2.6001,-4.5011,0;.8651,-4.5005,0;1.7387,6.0165,0;-.8728,5.5231,0;-.003,7.0224,0;2.6012,1.5124,0;1.7371,0,0;.8726,5.5166,0;.0017,6.0196,0;1.7358,1.0057,0;1.7331,-2.9981,0;.8679,-.4978,0;.8679,1.5135,0;.0019,4.0135,0;1.7416,7.0214,0;.8676,4.515,0;1.7325,-5.0085,0;3.4735,1.0079,0;-.8684,4.5176,0;.8707,7.5244,0;1.7334,-1.9981,0;.8676,-1.4978,0;.8679,2.5135,0;.0019,3.0135,0;3.2585,7.8941,0;2.7321,-6.0088,0;.7321,-6.0082,0;3.8392,2.374,0;4.8396,.6422,0;-1.2324,3.151,0;-2.2349,4.8816,0;-.1281,8.5255,0;1.8719,8.5232,0;1.7328,4.0135,0;1.7318,-7.0085,0;5.2053,2.0084,0;-2.5989,3.515,0;.873,9.5244,0;1.7321,-6.0085,0;4.3394,1.5081,0;-1.7337,4.0163,0;.8719,8.5244,0;2.6037,-.9989,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0332,-3.2454,0;.4329,-3.2445,0;3.9078,-.2479,0;3.0338,-4.7499,0;.4313,-4.7491,0;2.1713,5.7659,0;-1.3054,5.7737,0;-.4364,7.2719,0;2.5999,2.0124,0;3.2593,8.3941,0;3.6912,7.6434,0;2.1662,4.2627,0;2.1648,-7.2586,0;5.2051,2.5084,0;-2.5982,3.015,0;.4403,9.7749,0;

Duplicates ChEBI185245

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185245.sdf

Formula	C₂₆H₁₉N₅O₁₃S₄
MW	737.7
InChIKey	DUUHLAZWLLCPSP-KOERGIFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	18
HB_Donor	6
HB_Acceptor	13
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.73
logP	10.0028
PSA	346.69
MR	168.553
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.85092
PM7_Total_Energy_ev	-8923.5667
PM7_Electronic_Energy_ev	-83484.86068
PM7_Dipole_Debye	8.32877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.898
PM7_COSMO_Area_square_ang	592.28
PM7_COSMO_Volue_cubic_ang	715.04
PM7_Electron_Affinity_ev	1.898
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-5.4265
PM7_Electronigativity_ev	5.4265
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	4.172722438713334
OPENEYE_Name	6-amino-4-hydroxy-3-[(~{E})-[7-sulfo-4-[(~{E})-(4-sulfophenyl)azo]-1-naphthyl]azo]naphthalene-2,7-disulfonic acid
SMILES	c1cc(cc2c1c(ccc2N=Nc3c(c4cc(c(cc4cc3S(=O)(=O)O)S(=O)(=O)O)N)O)N=Nc5ccc(cc5)S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	Oc1c2cc(N)c(cc2cc(c1/N=N/c1ccc(c2c1cc(cc2)S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/f/h33,36,39,42H
InChI_3D	1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b29-28+,31-30+
AuxInfo	1/1/N:4,5,7,8,6,1,2,3,11,10,12,9,15,17,23,24,13,14,16,21,18,19,26,25,20,22,31,27,28,29,30,40,32,33,41,34,35,42,38,39,44,36,37,43,45,46,48,47/E:(1,2)(3,4)(33,34,35)(36,37,38)(39,40,41)(42,43,44)/F:4,5,7,8,6,1,2,3,11,10,12,9,15,17,23,24,13,14,16,21,18,19,26,25,20,22,31,27,28,29,30,40,41,32,33,42,34,35,44,38,39,43,36,37,45,46,48,47/E:(1,2)(3,4)(34,35)(37,38)(40,41)(43,44)/CRV:45.6,46.6,47.6,48.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;;;;s1;d9;s10d11s14;s12s13;s4d5;s2d13;s3d16;;s9;s14d20;s7d8;s6d12;d10s20;s11d21;s17;s18w27;s19;s20w29;s21;;;;;;;;;s22;;;;;s23d32d33s41;s24d34d35s42;s25d36d37s43;s26d38d39s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s40;s41;s42;s43;s44;/rC:2.6038,-.4989,0;;0,1.0057,0;2.6005,-3.4959,0;.8655,-3.4953,0;3.4748,.0022,0;2.6001,-4.5011,0;.8651,-4.5005,0;1.7387,6.0165,0;-.8728,5.5231,0;-.003,7.0224,0;2.6012,1.5124,0;1.7371,0,0;.8726,5.5166,0;.0017,6.0196,0;1.7358,1.0057,0;1.7331,-2.9981,0;.8679,-.4978,0;.8679,1.5135,0;.0019,4.0135,0;1.7416,7.0214,0;.8676,4.515,0;1.7325,-5.0085,0;3.4735,1.0079,0;-.8684,4.5176,0;.8707,7.5244,0;1.7334,-1.9981,0;.8676,-1.4978,0;.8679,2.5135,0;.0019,3.0135,0;3.2585,7.8941,0;2.7321,-6.0088,0;.7321,-6.0082,0;3.8392,2.374,0;4.8396,.6422,0;-1.2324,3.151,0;-2.2349,4.8816,0;-.1281,8.5255,0;1.8719,8.5232,0;1.7328,4.0135,0;1.7318,-7.0085,0;5.2053,2.0084,0;-2.5989,3.515,0;.873,9.5244,0;1.7321,-6.0085,0;4.3394,1.5081,0;-1.7337,4.0163,0;.8719,8.5244,0;2.6037,-.9989,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0332,-3.2454,0;.4329,-3.2445,0;3.9078,-.2479,0;3.0338,-4.7499,0;.4313,-4.7491,0;2.1713,5.7659,0;-1.3054,5.7737,0;-.4364,7.2719,0;2.5999,2.0124,0;3.2593,8.3941,0;3.6912,7.6434,0;2.1662,4.2627,0;2.1648,-7.2586,0;5.2051,2.5084,0;-2.5982,3.015,0;.4403,9.7749,0;
Duplicates	ChEBI185245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185245.sdf