CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35421 (11524)

Formula C₂₄H₄₀O₆S

MW 456.64

InChIKey AXDXVEYHEODSPN-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 6.415

PSA 109.28

MR 121.899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.83086

PM7_Total_Energy_ev -5439.00409

PM7_Electronic_Energy_ev -52106.32932

PM7_Dipole_Debye 2.10129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.263

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 441.37

PM7_COSMO_Volue_cubic_ang 564.48

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 10.263

PM7_Energy_Gap_ev 10.18

PM7_Global_Hardness_ev 5.09

PM7_Global_Softness_ev 0.19646365422396855

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -1.2725

PM7_Electrophilicity_ev 2.6286767190569744

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

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C)C)O

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

InChI 1/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/f/h25,27H

InChI_3D 1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,2,3,6,4,22,7,5,9,8,10,24,11,16,12,15,13,14,1,17,18,25,28,26,27,29,30,31/E:(25,26)(27,28,29)/F:21,19,20,23,2,3,6,4,22,7,5,9,8,10,24,11,16,12,15,13,14,1,17,18,28,25,29,26,27,30,31/E:(28,29)/CRV:31.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;s1;s22;s15s21s23;d1;;;s1;;s16;d26d27s29s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;.0048,-2.9262,0;-1.8759,-2.2458,0;6.2089,7.2839,0;-1.2757,-3.5263,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;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;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-.9536,-3.9087,0;

Duplicates ChEBI35421

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35421.sdf

Formula	C₂₄H₄₀O₆S
MW	456.64
InChIKey	AXDXVEYHEODSPN-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	6.415
PSA	109.28
MR	121.899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.83086
PM7_Total_Energy_ev	-5439.00409
PM7_Electronic_Energy_ev	-52106.32932
PM7_Dipole_Debye	2.10129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.263
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	441.37
PM7_COSMO_Volue_cubic_ang	564.48
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	10.263
PM7_Energy_Gap_ev	10.18
PM7_Global_Hardness_ev	5.09
PM7_Global_Softness_ev	0.19646365422396855
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-1.2725
PM7_Electrophilicity_ev	2.6286767190569744
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C)C)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C
InChI	1/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/f/h25,27H
InChI_3D	1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,2,3,6,4,22,7,5,9,8,10,24,11,16,12,15,13,14,1,17,18,25,28,26,27,29,30,31/E:(25,26)(27,28,29)/F:21,19,20,23,2,3,6,4,22,7,5,9,8,10,24,11,16,12,15,13,14,1,17,18,28,25,29,26,27,30,31/E:(28,29)/CRV:31.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;s1;s22;s15s21s23;d1;;;s1;;s16;d26d27s29s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;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;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;.0048,-2.9262,0;-1.8759,-2.2458,0;6.2089,7.2839,0;-1.2757,-3.5263,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;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;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-.9536,-3.9087,0;
Duplicates	ChEBI35421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35421.sdf