CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38248 (12297)

Formula C₂₄H₃₂O₄

MW 384.51

InChIKey OVUOVMIMOCJILI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

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 3.15

logP 4.162

PSA 70.67

MR 109.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.65294

PM7_Total_Energy_ev -4561.39366

PM7_Electronic_Energy_ev -42044.62208

PM7_Dipole_Debye 6.63957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 373.32

PM7_COSMO_Volue_cubic_ang 477.18

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.842388479571333

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

SMILES c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)O)C)O

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

InChI 1/C24H32O4/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/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3

InChI_3D 1S/C24H32O4/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/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1

AuxInfo 1/0/N:23,24,1,8,9,2,10,12,11,13,14,15,3,4,5,6,16,17,19,18,7,20,21,22,27,25,28,26/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;;s10;s12;s11;s3s10;s5s11;s9;s12s18;s6s13s19;s14s17;s15s18s21;s20;s21;d7;s4s7;s16;s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;3.3388,-2.8732,0;4.6305,-4.4004,0;2.6896,-2.0967,0;3.7284,.7447,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;5.6209,-4.2246,0;3.3741,-.2067,0;-1.735,2.0001,0;0,2.0104,0;7.2572,-5.1629,0;5.6165,-.235,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;3.511,-3.3426,0;2.9059,-3.1234,0;4.31,-4.7842,0;4.1978,-4.1498,0;2.3678,-2.4794,0;2.2567,-1.8465,0;3.642,1.2372,0;4.2209,.8311,0;6.2727,-5.4916,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;7.4293,-5.6323,0;5.6607,.263,0;

Duplicates ChEBI38248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38248.sdf

Formula	C₂₄H₃₂O₄
MW	384.51
InChIKey	OVUOVMIMOCJILI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
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	3.15
logP	4.162
PSA	70.67
MR	109.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.65294
PM7_Total_Energy_ev	-4561.39366
PM7_Electronic_Energy_ev	-42044.62208
PM7_Dipole_Debye	6.63957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	373.32
PM7_COSMO_Volue_cubic_ang	477.18
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.842388479571333
OPENEYE_Name	5-[(3~{S},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES	c1cc(=O)occ1C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)O)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
InChI	1/C24H32O4/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/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3
InChI_3D	1S/C24H32O4/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/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1
AuxInfo	1/0/N:23,24,1,8,9,2,10,12,11,13,14,15,3,4,5,6,16,17,19,18,7,20,21,22,27,25,28,26/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s2;s6;s8;;;;s10;s12;s11;s3s10;s5s11;s9;s12s18;s6s13s19;s14s17;s15s18s21;s20;s21;d7;s4s7;s16;s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;-.8675,.4975,0;6.611,-4.0503,0;.8675,1.5027,0;.8675,.4975,0;5.9695,-3.281,0;-.8675,1.5027,0;6.31,-2.3408,0;5.6648,-1.5702,0;5.2817,-5.1666,0;2.7335,.5701,0;3.3388,-2.8732,0;4.6305,-4.4004,0;2.6896,-2.0967,0;3.7284,.7447,0;6.272,-4.9916,0;2.3818,-.3797,0;4.6751,-1.7441,0;4.3299,-2.6934,0;4.9795,-3.4574,0;3.0349,-1.1474,0;4.0297,-.9729,0;5.6209,-4.2246,0;3.3741,-.2067,0;-1.735,2.0001,0;0,2.0104,0;7.2572,-5.1629,0;5.6165,-.235,0;0,-.5,0;-1.3001,.2469,0;7.1034,-3.9634,0;1.3012,1.7514,0;6.6314,-1.9578,0;6.7432,-2.5905,0;5.4941,-1.1003,0;6.098,-1.3206,0;5.4539,-5.6361,0;4.8498,-5.4185,0;2.2414,.6589,0;2.7347,1.0701,0;3.511,-3.3426,0;2.9059,-3.1234,0;4.31,-4.7842,0;4.1978,-4.1498,0;2.3678,-2.4794,0;2.2567,-1.8465,0;3.642,1.2372,0;4.2209,.8311,0;6.2727,-5.4916,0;2.0614,-.7636,0;4.1827,-1.8307,0;4.822,-2.6049,0;6.0045,-3.9039,0;5.2373,-4.5453,0;5.9416,-4.6082,0;2.9038,-.0371,0;3.5437,.2636,0;3.8445,-.3763,0;7.4293,-5.6323,0;5.6607,.263,0;
Duplicates	ChEBI38248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38248.sdf