CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38047_t1 (12228)

Formula C₃₇H₄₂N₃O₁₀S₂

MW 752.87

InChIKey QBQQPVAEUNAQNL-REHWUHSINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 96

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.56

logP 7.9841

PSA 212.79

MR 206.383

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.65038

PM7_Total_Energy_ev -8974.26839

PM7_Electronic_Energy_ev -102753.80949

PM7_Dipole_Debye 17.33275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.233

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 649.53

PM7_COSMO_Volue_cubic_ang 881.33

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 6.233

PM7_Energy_Gap_ev 5.74

PM7_Global_Hardness_ev 2.87

PM7_Global_Softness_ev 0.34843205574912894

PM7_Chemical_Potential_ev -3.363

PM7_Electronigativity_ev 3.363

PM7_Back_Donation_Energy_ev -0.7175

PM7_Electrophilicity_ev 1.970343031358885

OPENEYE_Name (2~{E})-2-[(2~{E},4~{E})-5-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate

SMILES c1cc(cc2c1N(C(=CC=CC=CC3=[N+](c4ccc(cc4C3(C)C)S(=O)(=O)[O-])CCCCCC(=O)On5c(ccc5O)O)C2(C)C)CC)S(=O)(=O)[O-]

Canonical_SMILES CCN1c2ccc(cc2C(/C/1=CC=CC=CC1=[N](CCCCCC(=O)On2c(O)ccc2O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O

InChI 1/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-21,23-24H,6,8,11-12,15,22H2,1-5H3,(H3-,41,42,44,45,46,47,48,49)/p-1/fC37H42N3O10S2/h41-42H/q-1

InChI_3D 1S/C37H44N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-21,23-24,41-42H,6,8,11-12,15,22H2,1-5H3,(H,44,45,46)(H,47,48,49)/b9-7+,14-10+,31-13+

AuxInfo 1/2/N:31,27,28,29,30,36,21,34,19,20,33,35,17,18,32,3,4,1,2,23,24,37,5,6,11,12,7,8,9,10,13,14,15,16,22,25,26,38,40,39,43,44,45,41,46,47,42,48,49,50,51,52/E:(2,3)(4,5)(20,21)(33,34)(41,42)(44,45,46)(47,48,49)/F:m/E:m/CRV:39+1,47-1,51.6,52.6/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;;;w13;s14;s17;w18;w19s20;;d15;d16s23;s7s13;s8s14;s25;s25;s26;s26;;s22;s32;s33;s34;s31;s35;s9s13s36;s15s16;s10d14s37;;;s15;s16;d22;;;;;s22s39;s11s41d46d47;s12s42d48d49;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;/rC:.868,1.5138,0;9.2432,6.3499,0;0,1.0058,0;10.1171,6.8477,0;.868,-.4978,0;10.9854,5.3443,0;1.736,-.0012,0;10.1214,4.8408,0;1.736,1.0058,0;9.2493,5.3442,0;;10.9882,6.3449,0;3.2858,.5023,0;8.9106,3.7502,0;.6001,6.4078,0;.9343,7.9928,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;2.632,5.917,0;-.268,6.9041,0;-.0614,7.884,0;2.6938,-.3125,0;9.9122,3.8556,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.9124,2.8556,0;11.6527,3.673,0;2.0517,2.577,0;3.6102,5.7092,0;4.5884,5.5014,0;5.5665,5.2936,0;6.5447,5.0858,0;3.0028,2.268,0;7.5229,4.878,0;2.6938,1.3169,0;1.3447,7.0759,0;8.501,4.6702,0;-1.7306,-1.0025,0;12.7216,7.3426,0;.7058,5.4134,0;1.4317,8.8603,0;1.963,5.1738,0;-.3641,-1.3666,0;-1.3666,.3641,0;12.3538,5.9771,0;11.3561,7.7104,0;2.3229,6.868,0;-.8653,-.5013,0;11.8549,6.8437,0;.868,2.0138,0;8.8102,6.5998,0;-.4337,1.2545,0;10.1185,7.3477,0;.8677,-.9978,0;11.4186,5.0946,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;-.7242,6.6994,0;-.397,8.2547,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;9.4124,2.8555,0;10.4124,2.8557,0;9.9125,2.3556,0;11.6005,3.1757,0;11.7049,4.1703,0;12.15,3.6208,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;3.5063,5.2201,0;3.7141,6.1983,0;4.4845,5.0123,0;4.6923,5.9905,0;5.4626,4.8045,0;5.6704,5.7827,0;6.4408,4.5967,0;6.6486,5.5749,0;3.4783,2.1135,0;3.1573,2.7435,0;7.419,4.3889,0;7.6268,5.3671,0;.3017,5.119,0;1.9317,8.8618,0;

Duplicates ChEBI38047_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38047_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38047_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38047_t1.sdf

Formula	C₃₇H₄₂N₃O₁₀S₂
MW	752.87
InChIKey	QBQQPVAEUNAQNL-REHWUHSINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	96
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.56
logP	7.9841
PSA	212.79
MR	206.383
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.65038
PM7_Total_Energy_ev	-8974.26839
PM7_Electronic_Energy_ev	-102753.80949
PM7_Dipole_Debye	17.33275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.233
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	649.53
PM7_COSMO_Volue_cubic_ang	881.33
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	6.233
PM7_Energy_Gap_ev	5.74
PM7_Global_Hardness_ev	2.87
PM7_Global_Softness_ev	0.34843205574912894
PM7_Chemical_Potential_ev	-3.363
PM7_Electronigativity_ev	3.363
PM7_Back_Donation_Energy_ev	-0.7175
PM7_Electrophilicity_ev	1.970343031358885
OPENEYE_Name	(2~{E})-2-[(2~{E},4~{E})-5-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate
SMILES	c1cc(cc2c1N(C(=CC=CC=CC3=[N+](c4ccc(cc4C3(C)C)S(=O)(=O)[O-])CCCCCC(=O)On5c(ccc5O)O)C2(C)C)CC)S(=O)(=O)[O-]
Canonical_SMILES	CCN1c2ccc(cc2C(/C/1=CC=CC=CC1=[N](CCCCCC(=O)On2c(O)ccc2O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O
InChI	1/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-21,23-24H,6,8,11-12,15,22H2,1-5H3,(H3-,41,42,44,45,46,47,48,49)/p-1/fC37H42N3O10S2/h41-42H/q-1
InChI_3D	1S/C37H44N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-21,23-24,41-42H,6,8,11-12,15,22H2,1-5H3,(H,44,45,46)(H,47,48,49)/b9-7+,14-10+,31-13+
AuxInfo	1/2/N:31,27,28,29,30,36,21,34,19,20,33,35,17,18,32,3,4,1,2,23,24,37,5,6,11,12,7,8,9,10,13,14,15,16,22,25,26,38,40,39,43,44,45,41,46,47,42,48,49,50,51,52/E:(2,3)(4,5)(20,21)(33,34)(41,42)(44,45,46)(47,48,49)/F:m/E:m/CRV:39+1,47-1,51.6,52.6/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;;;w13;s14;s17;w18;w19s20;;d15;d16s23;s7s13;s8s14;s25;s25;s26;s26;;s22;s32;s33;s34;s31;s35;s9s13s36;s15s16;s10d14s37;;;s15;s16;d22;;;;;s22s39;s11s41d46d47;s12s42d48d49;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;/rC:.868,1.5138,0;9.2432,6.3499,0;0,1.0058,0;10.1171,6.8477,0;.868,-.4978,0;10.9854,5.3443,0;1.736,-.0012,0;10.1214,4.8408,0;1.736,1.0058,0;9.2493,5.3442,0;;10.9882,6.3449,0;3.2858,.5023,0;8.9106,3.7502,0;.6001,6.4078,0;.9343,7.9928,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;2.632,5.917,0;-.268,6.9041,0;-.0614,7.884,0;2.6938,-.3125,0;9.9122,3.8556,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.9124,2.8556,0;11.6527,3.673,0;2.0517,2.577,0;3.6102,5.7092,0;4.5884,5.5014,0;5.5665,5.2936,0;6.5447,5.0858,0;3.0028,2.268,0;7.5229,4.878,0;2.6938,1.3169,0;1.3447,7.0759,0;8.501,4.6702,0;-1.7306,-1.0025,0;12.7216,7.3426,0;.7058,5.4134,0;1.4317,8.8603,0;1.963,5.1738,0;-.3641,-1.3666,0;-1.3666,.3641,0;12.3538,5.9771,0;11.3561,7.7104,0;2.3229,6.868,0;-.8653,-.5013,0;11.8549,6.8437,0;.868,2.0138,0;8.8102,6.5998,0;-.4337,1.2545,0;10.1185,7.3477,0;.8677,-.9978,0;11.4186,5.0946,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;-.7242,6.6994,0;-.397,8.2547,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;9.4124,2.8555,0;10.4124,2.8557,0;9.9125,2.3556,0;11.6005,3.1757,0;11.7049,4.1703,0;12.15,3.6208,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;3.5063,5.2201,0;3.7141,6.1983,0;4.4845,5.0123,0;4.6923,5.9905,0;5.4626,4.8045,0;5.6704,5.7827,0;6.4408,4.5967,0;6.6486,5.5749,0;3.4783,2.1135,0;3.1573,2.7435,0;7.419,4.3889,0;7.6268,5.3671,0;.3017,5.119,0;1.9317,8.8618,0;
Duplicates	ChEBI38047_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38047_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38047_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38047_t1.sdf