CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1191 (292)

Formula C₁₉H₂₄O₆S

MW 380.45

InChIKey SCVLBAOQZXPGMZ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 4.3828

PSA 98.28

MR 96.7548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.17615

PM7_Total_Energy_ev -4606.50673

PM7_Electronic_Energy_ev -38643.98393

PM7_Dipole_Debye 5.08375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 345.29

PM7_COSMO_Volue_cubic_ang 433.41

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.6787545523520486

OPENEYE_Name [(8~{R},9~{R},13~{S},14~{R})-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES c1c2c(cc(c1OS(=O)(=O)O)OC)C3CCC4(C(=O)CCC4C3CC2)C

Canonical_SMILES COc1cc2c(cc1OS(=O)(=O)O)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C

InChI 1/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1

AuxInfo 1/1/N:18,19,8,10,11,9,12,13,1,2,3,14,15,4,16,5,6,7,17,20,21,22,23,24,25,26/E:(21,22,23)/F:18,19,8,10,11,9,12,13,1,2,3,14,15,4,16,5,6,7,17,20,23,21,22,24,25,26/E:(22,23)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;s7;s8;s9;;s12;s4s12;s10s14;s11s15;s7s13s16;s17;;d7;;;;s5s19;s6;d21d22s23s25;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s23;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;5.2187,3.0279,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;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;-.8704,2.5031,0;5.2185,4.0279,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;-.8675,1.5031,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;4.9674,1.5869,0;5.6499,1.7717,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.078,-3.1266,0;

Duplicates ChEBI1191

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1191.sdf

Formula	C₁₉H₂₄O₆S
MW	380.45
InChIKey	SCVLBAOQZXPGMZ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	4.3828
PSA	98.28
MR	96.7548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.17615
PM7_Total_Energy_ev	-4606.50673
PM7_Electronic_Energy_ev	-38643.98393
PM7_Dipole_Debye	5.08375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	345.29
PM7_COSMO_Volue_cubic_ang	433.41
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.6787545523520486
OPENEYE_Name	[(8~{R},9~{R},13~{S},14~{R})-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	c1c2c(cc(c1OS(=O)(=O)O)OC)C3CCC4(C(=O)CCC4C3CC2)C
Canonical_SMILES	COc1cc2c(cc1OS(=O)(=O)O)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C
InChI	1/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1
AuxInfo	1/1/N:18,19,8,10,11,9,12,13,1,2,3,14,15,4,16,5,6,7,17,20,21,22,23,24,25,26/E:(21,22,23)/F:18,19,8,10,11,9,12,13,1,2,3,14,15,4,16,5,6,7,17,20,23,21,22,24,25,26/E:(22,23)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;s7;s8;s9;;s12;s4s12;s10s14;s11s15;s7s13s16;s17;;d7;;;;s5s19;s6;d21d22s23s25;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s23;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;5.2187,3.0279,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;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;-.8704,2.5031,0;5.2185,4.0279,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;-.8675,1.5031,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;4.9674,1.5869,0;5.6499,1.7717,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-1.078,-3.1266,0;
Duplicates	ChEBI1191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1191.sdf