CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195624 (108644)

Formula C₂₆H₄₁NO₈S

MW 527.67

InChIKey QJZCNFGUZPMYAX-MLIZYKLSNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.18

logP 4.8929

PSA 158.61

MR 135.676

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.82967

PM7_Total_Energy_ev -6478.24837

PM7_Electronic_Energy_ev -62560.81789

PM7_Dipole_Debye 20.22573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.23

PM7_LUMO_Energy_ev 5.687

PM7_COSMO_Area_square_ang 501.04

PM7_COSMO_Volue_cubic_ang 632.09

PM7_Electron_Affinity_ev -5.687

PM7_Ionization_Energy_ev 4.23

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev 0.7285

PM7_Electronigativity_ev -0.7285

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 0.05351540284360189

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)[O-])C)O)C)C)NCC(=O)[O-]

Canonical_SMILES O=C(NCC(=O)O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C

InChI 1/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/fC26H41NO8S/h27H/q-2

InChI_3D 1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

AuxInfo 1/1/N:22,20,21,25,3,4,6,5,23,7,8,9,10,24,26,11,16,12,15,13,14,17,1,2,18,19,27,34,30,28,31,29,32,33,35,36/E:(30,31)(32,33,34)/F:m/E:m/CRV:36.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2;s23;s15s22s25;s1s24;s2;;d1;d2;;;s17;s16;s29d32d33s35;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s34;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.5623,9.5573,0;-1.2757,-3.5263,0;7.3251,5.9595,0;8.6785,8.2329,0;-1.8759,-2.2458,0;.0048,-2.9262,0;2.3515,4.366,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;5.7386,7.4538,0;1.859,4.28,0;

Duplicates ChEBI195624

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195624.sdf

Formula	C₂₆H₄₁NO₈S
MW	527.67
InChIKey	QJZCNFGUZPMYAX-MLIZYKLSNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.18
logP	4.8929
PSA	158.61
MR	135.676
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.82967
PM7_Total_Energy_ev	-6478.24837
PM7_Electronic_Energy_ev	-62560.81789
PM7_Dipole_Debye	20.22573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.23
PM7_LUMO_Energy_ev	5.687
PM7_COSMO_Area_square_ang	501.04
PM7_COSMO_Volue_cubic_ang	632.09
PM7_Electron_Affinity_ev	-5.687
PM7_Ionization_Energy_ev	4.23
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	0.7285
PM7_Electronigativity_ev	-0.7285
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	0.05351540284360189
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)[O-])C)O)C)C)NCC(=O)[O-]
Canonical_SMILES	O=C(NCC(=O)O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C
InChI	1/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/fC26H41NO8S/h27H/q-2
InChI_3D	1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
AuxInfo	1/1/N:22,20,21,25,3,4,6,5,23,7,8,9,10,24,26,11,16,12,15,13,14,17,1,2,18,19,27,34,30,28,31,29,32,33,35,36/E:(30,31)(32,33,34)/F:m/E:m/CRV:36.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2;s23;s15s22s25;s1s24;s2;;d1;d2;;;s17;s16;s29d32d33s35;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s34;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.5623,9.5573,0;-1.2757,-3.5263,0;7.3251,5.9595,0;8.6785,8.2329,0;-1.8759,-2.2458,0;.0048,-2.9262,0;2.3515,4.366,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;5.7386,7.4538,0;1.859,4.28,0;
Duplicates	ChEBI195624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195624.sdf