CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187970 (102334)

Formula C₂₁H₃₄O₇S

MW 430.56

InChIKey PALXRPIPFWOBFC-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.0125

PSA 132.67

MR 108.717

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.0039

PM7_Total_Energy_ev -5282.82024

PM7_Electronic_Energy_ev -49275.1339

PM7_Dipole_Debye 6.4776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 389.79

PM7_COSMO_Volue_cubic_ang 511

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 2.4892564483627204

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

SMILES C=CC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4O)O)OS(=O)(=O)O)C)C)O

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

InChI 1/C21H34O7S/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/f/h25H

InChI_3D 1S/C21H34O7S/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-/m1/s1

AuxInfo 1/1/N:1,20,21,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,17,18,19,24,25,26,22,23,27,28,29/E:(25,26,27)/F:1,20,21,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,17,18,19,24,25,26,27,22,23,28,29/E:(26,27)/CRV:29.6/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;s2;s3;s5s10;s4;s7s10;s7s9;s8;s12;s15s16;s6s9s13;s8s11s12;s18;s19;;;s14;s16;s17;;s15;d22d23s27s28;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:4.4308,5.3064,0;4.0908,4.366,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;.8679,1.5135,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;6.0928,2.5162,0;0,1.0056,0;.8679,-.4977,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-1.889,3.2404,0;-.0123,3.9317,0;6.6986,4.158,0;1.9909,-1.8399,0;-.5953,-1.6456,0;-1.2964,4.5244,0;-.605,2.6477,0;-.9507,3.5861,0;4.1085,5.6887,0;4.923,5.3943,0;3.5986,4.2781,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;6.585,2.428,0;-.4922,.9178,0;.5468,-.881,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;7.1914,4.2426,0;1.8192,-2.3095,0;-1.0876,-1.7334,0;-1.7891,4.6093,0;

Duplicates ChEBI187970

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187970.sdf

Formula	C₂₁H₃₄O₇S
MW	430.56
InChIKey	PALXRPIPFWOBFC-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.0125
PSA	132.67
MR	108.717
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.0039
PM7_Total_Energy_ev	-5282.82024
PM7_Electronic_Energy_ev	-49275.1339
PM7_Dipole_Debye	6.4776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	389.79
PM7_COSMO_Volue_cubic_ang	511
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	2.4892564483627204
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-3,4,16-trihydroxy-10,13-dimethyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
SMILES	C=CC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4O)O)OS(=O)(=O)O)C)C)O
Canonical_SMILES	C=C[C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)O)[C@@H]([C@@H]2O)O
InChI	1/C21H34O7S/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/f/h25H
InChI_3D	1S/C21H34O7S/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-/m1/s1
AuxInfo	1/1/N:1,20,21,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,17,18,19,24,25,26,22,23,27,28,29/E:(25,26,27)/F:1,20,21,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,17,18,19,24,25,26,27,22,23,28,29/E:(26,27)/CRV:29.6/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;s2;s3;s5s10;s4;s7s10;s7s9;s8;s12;s15s16;s6s9s13;s8s11s12;s18;s19;;;s14;s16;s17;;s15;d22d23s27s28;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:4.4308,5.3064,0;4.0908,4.366,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;.8679,1.5135,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;6.0928,2.5162,0;0,1.0056,0;.8679,-.4977,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-1.889,3.2404,0;-.0123,3.9317,0;6.6986,4.158,0;1.9909,-1.8399,0;-.5953,-1.6456,0;-1.2964,4.5244,0;-.605,2.6477,0;-.9507,3.5861,0;4.1085,5.6887,0;4.923,5.3943,0;3.5986,4.2781,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;6.585,2.428,0;-.4922,.9178,0;.5468,-.881,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;7.1914,4.2426,0;1.8192,-2.3095,0;-1.0876,-1.7334,0;-1.7891,4.6093,0;
Duplicates	ChEBI187970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187970.sdf