CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177554 (93816)

Formula C₁₈H₂₄O₄S

MW 336.45

InChIKey KFFRVXQLZSOXIX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 5.1952

PSA 71.98

MR 90.0628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.75382

PM7_Total_Energy_ev -3893.69474

PM7_Electronic_Energy_ev -30382.07831

PM7_Dipole_Debye 4.12189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 331.68

PM7_COSMO_Volue_cubic_ang 389.93

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.6236959505252457

OPENEYE_Name [(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES c1cc(cc2c1C3CCC4(CCCC4C3CC2)C)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C

InChI 1/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/t15-,16-,17+,18+/m1/s1

AuxInfo 1/1/N:18,9,11,7,2,8,1,10,12,13,3,5,6,4,14,15,16,17,19,20,21,22,23/E:(19,20,21)/F:18,9,11,7,2,8,1,10,12,13,3,5,6,4,14,15,16,17,21,19,20,22,23/E:(20,21)/CRV:23.6/rA:47cCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s9;s9;s10;s4s10;s8s14;s11s15;s12s13s16;s17;;;;s6;d19d20s21s22;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;6.0928,2.5162,0;2.5967,2.5196,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;4.8965,3.4102,0;5.5408,3.4103,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-1.078,-3.1266,0;

Duplicates ChEBI177554

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177554.sdf

Formula	C₁₈H₂₄O₄S
MW	336.45
InChIKey	KFFRVXQLZSOXIX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	5.1952
PSA	71.98
MR	90.0628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.75382
PM7_Total_Energy_ev	-3893.69474
PM7_Electronic_Energy_ev	-30382.07831
PM7_Dipole_Debye	4.12189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	331.68
PM7_COSMO_Volue_cubic_ang	389.93
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.6236959505252457
OPENEYE_Name	[(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	c1cc(cc2c1C3CCC4(CCCC4C3CC2)C)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
InChI	1/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/t15-,16-,17+,18+/m1/s1
AuxInfo	1/1/N:18,9,11,7,2,8,1,10,12,13,3,5,6,4,14,15,16,17,19,20,21,22,23/E:(19,20,21)/F:18,9,11,7,2,8,1,10,12,13,3,5,6,4,14,15,16,17,21,19,20,22,23/E:(20,21)/CRV:23.6/rA:47cCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s9;s9;s10;s4s10;s8s14;s11s15;s12s13s16;s17;;;;s6;d19d20s21s22;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;6.0928,2.5162,0;2.5967,2.5196,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;4.8965,3.4102,0;5.5408,3.4103,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-1.078,-3.1266,0;
Duplicates	ChEBI177554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177554.sdf