CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178054 (94229)

Formula C₁₉H₃₀O₅S

MW 370.5

InChIKey KMTOEENORMWLCF-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 4.5789

PSA 92.21

MR 96.7796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.94179

PM7_Total_Energy_ev -4393.22929

PM7_Electronic_Energy_ev -38297.0096

PM7_Dipole_Debye 3.8761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 350.03

PM7_COSMO_Volue_cubic_ang 443.23

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 2.508357709987463

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

SMILES C1=C2CCC3C(C2(CCC1O)C)CCC4(C3CCC4OS(=O)(=O)O)C

Canonical_SMILES O[C@@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OS(=O)(=O)O)C)C

InChI 1/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14+,15+,16+,17-,18+,19+/m1/s1

AuxInfo 1/1/N:18,19,3,4,6,8,5,7,9,10,1,2,11,12,14,13,15,16,17,22,20,21,23,24,25/E:(21,22,23)/F:18,19,3,4,6,8,5,7,9,10,1,2,11,12,14,13,15,16,17,22,23,20,21,24,25/E:(22,23)/CRV:25.6/rA:55cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;;;s6;s5;s7;s1s5;s4;s7s12;s6s12;s8;s2s9s13;s10s14s15;s16;s17;;;s11;;s15;d20d21s23s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s22;s23;/rC:.8679,-.4977,0;1.7371,0,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.2255,5.7754,0;7.7552,4.4869,0;-.3402,-.9404,0;7.6346,5.896,0;6.3461,4.3663,0;6.9904,5.1312,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4925,.0863,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8324,-1.0281,0;7.4645,6.3662,0;

Duplicates ChEBI178054;ChEBI178055

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178054.sdf

Formula	C₁₉H₃₀O₅S
MW	370.5
InChIKey	KMTOEENORMWLCF-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	4.5789
PSA	92.21
MR	96.7796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.94179
PM7_Total_Energy_ev	-4393.22929
PM7_Electronic_Energy_ev	-38297.0096
PM7_Dipole_Debye	3.8761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	350.03
PM7_COSMO_Volue_cubic_ang	443.23
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	2.508357709987463
OPENEYE_Name	[(3~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES	C1=C2CCC3C(C2(CCC1O)C)CCC4(C3CCC4OS(=O)(=O)O)C
Canonical_SMILES	O[C@@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OS(=O)(=O)O)C)C
InChI	1/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,13-17,20H,3-10H2,1-2H3,(H,21,22,23)/t13-,14+,15+,16+,17-,18+,19+/m1/s1
AuxInfo	1/1/N:18,19,3,4,6,8,5,7,9,10,1,2,11,12,14,13,15,16,17,22,20,21,23,24,25/E:(21,22,23)/F:18,19,3,4,6,8,5,7,9,10,1,2,11,12,14,13,15,16,17,22,23,20,21,24,25/E:(22,23)/CRV:25.6/rA:55cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;;;s6;s5;s7;s1s5;s4;s7s12;s6s12;s8;s2s9s13;s10s14s15;s16;s17;;;s11;;s15;d20d21s23s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s22;s23;/rC:.8679,-.4977,0;1.7371,0,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.2255,5.7754,0;7.7552,4.4869,0;-.3402,-.9404,0;7.6346,5.896,0;6.3461,4.3663,0;6.9904,5.1312,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4925,.0863,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8324,-1.0281,0;7.4645,6.3662,0;
Duplicates	ChEBI178054;ChEBI178055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178054.sdf