CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181777_s0_t0 (97192)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey CRULJZWXPCYLAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 2.0586

PSA 94.83

MR 87.4411

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.26893

PM7_Total_Energy_ev -4080.47412

PM7_Electronic_Energy_ev -32403.70227

PM7_Dipole_Debye 4.88302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 317.23

PM7_COSMO_Volue_cubic_ang 378.24

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.9271771474139894

OPENEYE_Name (3~{S},6~{a}~{S},7~{S},12~{a}~{R})-6~{a},7,8-trihydroxy-3-methyl-3,4,5,6,7,12~{a}-hexahydro-2~{H}-benzo[a]anthracene-1,12-dione

SMILES c1cc2c(c(c1)O)C(C3(CCC4=C(C3C2=O)C(=O)CC(C4)C)O)O

Canonical_SMILES C[C@@H]1CC(=O)C2=C(C1)CC[C@@]1([C@@H]2C(=O)c2cccc(c2[C@@H]1O)O)O

InChI 1/C19H20O5/c1-9-7-10-5-6-19(24)16(14(10)13(21)8-9)17(22)11-3-2-4-12(20)15(11)18(19)23/h2-4,9,16,18,20,23-24H,5-8H2,1H3

InChI_3D 1S/C19H20O5/c1-9-7-10-5-6-19(24)16(14(10)13(21)8-9)17(22)11-3-2-4-12(20)15(11)18(19)23/h2-4,9,16,18,20,23-24H,5-8H2,1H3/t9-,16-,18-,19-/m0/s1

AuxInfo 1/0/N:19,1,2,3,11,14,12,13,17,9,4,6,10,8,5,16,7,15,18,22,21,20,23,24/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;d8;s8;s9;s9;s10;s11;s5;s7s8;s12s13;s14s15s16;s17;d7;d10;s6;s15;s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s22;s23;s24;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-1.7588,.0143,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-.874,.5136,0;-1.771,-3.0096,0;-3.5117,-3.0056,0;-2.6308,-1.4988,0;;-2.6355,-2.5051,0;.6127,1.6392,0;-3.5002,.0122,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-2.3929,-4.3512,0;-3.4992,-2.0011,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4033,-2.4304,0;-.7291,-2.9844,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.8348,-3.3872,0;-2.6293,-.9988,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8106,-4.2491,0;-2.566,-4.8203,0;-3.4969,-1.5011,0;

Duplicates ChEBI181777_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181777_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181777_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181777_s0_t0.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	CRULJZWXPCYLAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	2.0586
PSA	94.83
MR	87.4411
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.26893
PM7_Total_Energy_ev	-4080.47412
PM7_Electronic_Energy_ev	-32403.70227
PM7_Dipole_Debye	4.88302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	317.23
PM7_COSMO_Volue_cubic_ang	378.24
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.9271771474139894
OPENEYE_Name	(3~{S},6~{a}~{S},7~{S},12~{a}~{R})-6~{a},7,8-trihydroxy-3-methyl-3,4,5,6,7,12~{a}-hexahydro-2~{H}-benzo[a]anthracene-1,12-dione
SMILES	c1cc2c(c(c1)O)C(C3(CCC4=C(C3C2=O)C(=O)CC(C4)C)O)O
Canonical_SMILES	C[C@@H]1CC(=O)C2=C(C1)CC[C@@]1([C@@H]2C(=O)c2cccc(c2[C@@H]1O)O)O
InChI	1/C19H20O5/c1-9-7-10-5-6-19(24)16(14(10)13(21)8-9)17(22)11-3-2-4-12(20)15(11)18(19)23/h2-4,9,16,18,20,23-24H,5-8H2,1H3
InChI_3D	1S/C19H20O5/c1-9-7-10-5-6-19(24)16(14(10)13(21)8-9)17(22)11-3-2-4-12(20)15(11)18(19)23/h2-4,9,16,18,20,23-24H,5-8H2,1H3/t9-,16-,18-,19-/m0/s1
AuxInfo	1/0/N:19,1,2,3,11,14,12,13,17,9,4,6,10,8,5,16,7,15,18,22,21,20,23,24/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;d8;s8;s9;s9;s10;s11;s5;s7s8;s12s13;s14s15s16;s17;d7;d10;s6;s15;s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s22;s23;s24;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-1.7588,.0143,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-.874,.5136,0;-1.771,-3.0096,0;-3.5117,-3.0056,0;-2.6308,-1.4988,0;;-2.6355,-2.5051,0;.6127,1.6392,0;-3.5002,.0122,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-2.3929,-4.3512,0;-3.4992,-2.0011,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4033,-2.4304,0;-.7291,-2.9844,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.8348,-3.3872,0;-2.6293,-.9988,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8106,-4.2491,0;-2.566,-4.8203,0;-3.4969,-1.5011,0;
Duplicates	ChEBI181777_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181777_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181777_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181777_s0_t0.sdf