CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181100_s0 (96787)

Formula C₂₄H₃₄O₄

MW 386.53

InChIKey QEEBRPGZBVVINN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.2419

PSA 70.67

MR 109.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.52413

PM7_Total_Energy_ev -4589.01666

PM7_Electronic_Energy_ev -43268.65803

PM7_Dipole_Debye 3.88799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 376.52

PM7_COSMO_Volue_cubic_ang 484.78

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 3.080658746095493

OPENEYE_Name 5-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C

InChI 1/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3

InChI_3D 1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17-,18-,19-,20+,22-,23-,24+/m1/s1

AuxInfo 1/0/N:24,23,1,7,8,2,10,9,6,12,11,13,14,3,4,16,19,15,17,18,5,21,20,22,27,25,28,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;;;s9;s10;s6;;s4s6;s7s14;s9;s8s17;s10s14;s11s15;s12s16s17;s13s18s20;s20;s21;d5;s3s5;s19;s22;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.7335,.5701,0;6.31,-2.3408,0;5.6648,-1.5702,0;3.3388,-2.8732,0;5.2817,-5.1666,0;2.6896,-2.0967,0;4.6305,-4.4004,0;3.7284,.7447,0;6.611,-4.0503,0;2.3818,-.3797,0;5.9695,-3.281,0;4.3299,-2.6934,0;4.6751,-1.7441,0;6.272,-4.9916,0;3.0349,-1.1474,0;4.9795,-3.4574,0;4.0297,-.9729,0;3.3741,-.2067,0;5.6209,-4.2246,0;-1.735,2.0001,0;0,2.0104,0;7.9961,-5.2913,0;5.6165,-.235,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2414,.6589,0;2.7347,1.0701,0;6.6314,-1.9578,0;6.7432,-2.5904,0;5.4941,-1.1003,0;6.098,-1.3206,0;3.511,-3.3426,0;2.9059,-3.1234,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.3678,-2.4794,0;2.2567,-1.8465,0;4.31,-4.7842,0;4.1978,-4.1498,0;3.642,1.2372,0;4.2209,.8311,0;6.9327,-3.6676,0;7.0443,-4.2998,0;2.0614,-.7636,0;5.6475,-2.8985,0;4.822,-2.6049,0;4.1827,-1.8307,0;6.2727,-5.4916,0;2.9038,-.0371,0;3.8445,-.3763,0;3.5437,.2636,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;8.1682,-5.7608,0;5.6607,.263,0;

Duplicates ChEBI181100_s0;ChEBI517248

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181100_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181100_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181100_s0.sdf

Formula	C₂₄H₃₄O₄
MW	386.53
InChIKey	QEEBRPGZBVVINN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.2419
PSA	70.67
MR	109.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.52413
PM7_Total_Energy_ev	-4589.01666
PM7_Electronic_Energy_ev	-43268.65803
PM7_Dipole_Debye	3.88799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	376.52
PM7_COSMO_Volue_cubic_ang	484.78
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	3.080658746095493
OPENEYE_Name	5-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
InChI	1/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3
InChI_3D	1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17-,18-,19-,20+,22-,23-,24+/m1/s1
AuxInfo	1/0/N:24,23,1,7,8,2,10,9,6,12,11,13,14,3,4,16,19,15,17,18,5,21,20,22,27,25,28,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s7;;;s9;s10;s6;;s4s6;s7s14;s9;s8s17;s10s14;s11s15;s12s16s17;s13s18s20;s20;s21;d5;s3s5;s19;s22;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.7335,.5701,0;6.31,-2.3408,0;5.6648,-1.5702,0;3.3388,-2.8732,0;5.2817,-5.1666,0;2.6896,-2.0967,0;4.6305,-4.4004,0;3.7284,.7447,0;6.611,-4.0503,0;2.3818,-.3797,0;5.9695,-3.281,0;4.3299,-2.6934,0;4.6751,-1.7441,0;6.272,-4.9916,0;3.0349,-1.1474,0;4.9795,-3.4574,0;4.0297,-.9729,0;3.3741,-.2067,0;5.6209,-4.2246,0;-1.735,2.0001,0;0,2.0104,0;7.9961,-5.2913,0;5.6165,-.235,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2414,.6589,0;2.7347,1.0701,0;6.6314,-1.9578,0;6.7432,-2.5904,0;5.4941,-1.1003,0;6.098,-1.3206,0;3.511,-3.3426,0;2.9059,-3.1234,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.3678,-2.4794,0;2.2567,-1.8465,0;4.31,-4.7842,0;4.1978,-4.1498,0;3.642,1.2372,0;4.2209,.8311,0;6.9327,-3.6676,0;7.0443,-4.2998,0;2.0614,-.7636,0;5.6475,-2.8985,0;4.822,-2.6049,0;4.1827,-1.8307,0;6.2727,-5.4916,0;2.9038,-.0371,0;3.8445,-.3763,0;3.5437,.2636,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;8.1682,-5.7608,0;5.6607,.263,0;
Duplicates	ChEBI181100_s0;ChEBI517248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181100_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181100_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181100_s0.sdf