CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34134 (10700)

Formula C₁₉H₂₈O₃

MW 304.43

InChIKey IUNYGQONJQTULL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.1381

PSA 54.37

MR 86.0328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.08928

PM7_Total_Energy_ev -3599.04289

PM7_Electronic_Energy_ev -30761.26287

PM7_Dipole_Debye 3.96543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 305.74

PM7_COSMO_Volue_cubic_ang 387.09

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 10.274

PM7_Global_Hardness_ev 5.137

PM7_Global_Softness_ev 0.19466614755693984

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.28425

PM7_Electrophilicity_ev 1.988553630523652

OPENEYE_Name (3~{R},5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-11,17-dione

SMILES C1(=O)CC2(C(=O)CCC2C3C1C4(CCC(CC4CC3)O)C)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C

InChI 1/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3

InChI_3D 1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1

AuxInfo 1/0/N:19,18,6,7,5,4,8,9,10,3,13,15,14,12,1,2,11,17,16,22,20,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;;s6;;s8;;s1;s5;s6s10;s7s11s12;s8s10;s2s3s12;s9s11s13;s16;s17;d1;d2;s15;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;/rC:2.5967,2.5196,0;5.2187,3.0279,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;1.7301,3.0186,0;5.2185,4.0279,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;-1.0876,-1.7334,0;

Duplicates ChEBI34134;ChEBI34135

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34134.sdf

Formula	C₁₉H₂₈O₃
MW	304.43
InChIKey	IUNYGQONJQTULL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.1381
PSA	54.37
MR	86.0328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.08928
PM7_Total_Energy_ev	-3599.04289
PM7_Electronic_Energy_ev	-30761.26287
PM7_Dipole_Debye	3.96543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	305.74
PM7_COSMO_Volue_cubic_ang	387.09
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	10.274
PM7_Global_Hardness_ev	5.137
PM7_Global_Softness_ev	0.19466614755693984
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.28425
PM7_Electrophilicity_ev	1.988553630523652
OPENEYE_Name	(3~{R},5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-11,17-dione
SMILES	C1(=O)CC2(C(=O)CCC2C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C
InChI	1/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3
InChI_3D	1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1
AuxInfo	1/0/N:19,18,6,7,5,4,8,9,10,3,13,15,14,12,1,2,11,17,16,22,20,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;;s6;;s8;;s1;s5;s6s10;s7s11s12;s8s10;s2s3s12;s9s11s13;s16;s17;d1;d2;s15;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;/rC:2.5967,2.5196,0;5.2187,3.0279,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;1.7301,3.0186,0;5.2185,4.0279,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;-1.0876,-1.7334,0;
Duplicates	ChEBI34134;ChEBI34135
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34134.sdf