CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34906_m1 (11340)

Formula C₂₇H₃₁N₂O₆S₂

MW 543.67

InChIKey IKHKJYWPWWBSFZ-DEMDJZMZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.24

logP 7.1322

PSA 141.1

MR 149.502

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.38843

PM7_Total_Energy_ev -6231.89615

PM7_Electronic_Energy_ev -61634.62689

PM7_Dipole_Debye 34.35106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.753

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 490.84

PM7_COSMO_Volue_cubic_ang 625.52

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 5.753

PM7_Energy_Gap_ev 6.553

PM7_Global_Hardness_ev 3.2765

PM7_Global_Softness_ev 0.3052037234854265

PM7_Chemical_Potential_ev -2.4765

PM7_Electronigativity_ev 2.4765

PM7_Back_Donation_Energy_ev -0.819125

PM7_Electrophilicity_ev 0.9359151915153365

OPENEYE_Name 4-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate

SMILES c1cc(ccc1C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])N(CC)CC

Canonical_SMILES CC[N](=C1C=C/C(=C(c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)/c2ccc(cc2)N(CC)CC)/C=C1)CC

InChI 1/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1/fC27H31N2O6S2/q-1

InChI_3D 1S/C27H33N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35)

AuxInfo 1/2/N:20,21,22,23,24,25,26,27,1,2,13,14,4,5,15,16,6,3,7,8,17,10,18,11,9,12,19,28,29,30,32,33,31,34,35,36,37/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(20,21)(22,23)(28,29)(30,31,32)(33,34,35)/F:m/E:m/CRV:29+1,33-1,36.6,37.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;;d13;d14;s13s14;s15s16;s8s9d17;;;;;s20;s21;s22;s23;s10s24s25;d18s26s27;;;;;;;s11s30d32d33;s12s31d34d35;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-1.5126,-3.6302,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3786,-4.1303,0;-3.2505,-2.6301,0;;-1.5155,-2.625,0;0,2.0104,0;-3.2476,-3.6353,0;-2.3845,-2.1199,0;.8631,-3.25,0;1.7306,-1.7475,0;1.7337,-3.7526,0;2.6012,-2.2501,0;.866,-2.25,0;2.6071,-3.2552,0;0,-1.75,0;-1.7321,4.0104,0;1.7321,4.0104,0;3.4731,-5.7552,0;5.2052,-2.7552,0;-.866,3.5104,0;.866,3.5104,0;3.4731,-4.7552,0;4.3391,-3.2552,0;0,3.0104,0;3.4731,-3.7552,0;-4.9752,-4.6429,0;-2.3904,-.1199,0;-4.6152,-3.2753,0;-3.6076,-5.0029,0;-1.3875,-1.1169,0;-3.3875,-1.1228,0;-4.1114,-4.1391,0;-2.3875,-1.1199,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0792,-3.8795,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3771,-4.6303,0;-3.685,-2.3827,0;.4297,-3.4994,0;1.7299,-1.2475,0;1.7322,-4.2526,0;3.0334,-1.9988,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;2.9731,-5.7552,0;3.9731,-5.7552,0;3.4731,-6.2552,0;4.9552,-2.3222,0;5.4552,-3.1882,0;5.6382,-2.5052,0;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;3.9731,-4.7552,0;2.9731,-4.7552,0;4.0891,-2.8222,0;4.5891,-3.6882,0;

Duplicates ChEBI34906_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34906_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34906_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34906_m1.sdf

Formula	C₂₇H₃₁N₂O₆S₂
MW	543.67
InChIKey	IKHKJYWPWWBSFZ-DEMDJZMZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.24
logP	7.1322
PSA	141.1
MR	149.502
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.38843
PM7_Total_Energy_ev	-6231.89615
PM7_Electronic_Energy_ev	-61634.62689
PM7_Dipole_Debye	34.35106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.753
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	490.84
PM7_COSMO_Volue_cubic_ang	625.52
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	5.753
PM7_Energy_Gap_ev	6.553
PM7_Global_Hardness_ev	3.2765
PM7_Global_Softness_ev	0.3052037234854265
PM7_Chemical_Potential_ev	-2.4765
PM7_Electronigativity_ev	2.4765
PM7_Back_Donation_Energy_ev	-0.819125
PM7_Electrophilicity_ev	0.9359151915153365
OPENEYE_Name	4-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate
SMILES	c1cc(ccc1C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])N(CC)CC
Canonical_SMILES	CC[N](=C1C=C/C(=C(c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)/c2ccc(cc2)N(CC)CC)/C=C1)CC
InChI	1/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1/fC27H31N2O6S2/q-1
InChI_3D	1S/C27H33N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H,30,31,32)(H,33,34,35)
AuxInfo	1/2/N:20,21,22,23,24,25,26,27,1,2,13,14,4,5,15,16,6,3,7,8,17,10,18,11,9,12,19,28,29,30,32,33,31,34,35,36,37/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(20,21)(22,23)(28,29)(30,31,32)(33,34,35)/F:m/E:m/CRV:29+1,33-1,36.6,37.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;;d13;d14;s13s14;s15s16;s8s9d17;;;;;s20;s21;s22;s23;s10s24s25;d18s26s27;;;;;;;s11s30d32d33;s12s31d34d35;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-1.5126,-3.6302,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3786,-4.1303,0;-3.2505,-2.6301,0;;-1.5155,-2.625,0;0,2.0104,0;-3.2476,-3.6353,0;-2.3845,-2.1199,0;.8631,-3.25,0;1.7306,-1.7475,0;1.7337,-3.7526,0;2.6012,-2.2501,0;.866,-2.25,0;2.6071,-3.2552,0;0,-1.75,0;-1.7321,4.0104,0;1.7321,4.0104,0;3.4731,-5.7552,0;5.2052,-2.7552,0;-.866,3.5104,0;.866,3.5104,0;3.4731,-4.7552,0;4.3391,-3.2552,0;0,3.0104,0;3.4731,-3.7552,0;-4.9752,-4.6429,0;-2.3904,-.1199,0;-4.6152,-3.2753,0;-3.6076,-5.0029,0;-1.3875,-1.1169,0;-3.3875,-1.1228,0;-4.1114,-4.1391,0;-2.3875,-1.1199,0;-1.3001,.2469,0;1.3001,.2469,0;-1.0792,-3.8795,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3771,-4.6303,0;-3.685,-2.3827,0;.4297,-3.4994,0;1.7299,-1.2475,0;1.7322,-4.2526,0;3.0334,-1.9988,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;2.9731,-5.7552,0;3.9731,-5.7552,0;3.4731,-6.2552,0;4.9552,-2.3222,0;5.4552,-3.1882,0;5.6382,-2.5052,0;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;3.9731,-4.7552,0;2.9731,-4.7552,0;4.0891,-2.8222,0;4.5891,-3.6882,0;
Duplicates	ChEBI34906_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34906_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34906_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34906_m1.sdf