CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183808 (98584)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey KPRGOTLNGIBVFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

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 1.76

logP 3.0582

PSA 54.37

MR 85.5588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.05665

PM7_Total_Energy_ev -3571.53072

PM7_Electronic_Energy_ev -29597.8473

PM7_Dipole_Debye 3.65162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 305.49

PM7_COSMO_Volue_cubic_ang 379.97

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.6647355172413794

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

SMILES C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1=O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C

InChI 1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3

InChI_3D 1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,7,6,9,8,10,11,5,1,2,15,13,14,3,4,12,16,17,22,20,21/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s6;;;s9;s8;s3;s7s12;s8s12;s5s9;s2s10s14;s4s11s13;s16;s17;d3;d4;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s22;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;5.2187,3.0279,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.3402,-.4988,0;5.2185,4.0279,0;-.5953,-1.6456,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;

Duplicates ChEBI183808

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183808.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	KPRGOTLNGIBVFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
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	1.76
logP	3.0582
PSA	54.37
MR	85.5588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.05665
PM7_Total_Energy_ev	-3571.53072
PM7_Electronic_Energy_ev	-29597.8473
PM7_Dipole_Debye	3.65162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	305.49
PM7_COSMO_Volue_cubic_ang	379.97
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.6647355172413794
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-7,17-dione
SMILES	C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1=O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C
InChI	1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3
InChI_3D	1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,7,6,9,8,10,11,5,1,2,15,13,14,3,4,12,16,17,22,20,21/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s6;;;s9;s8;s3;s7s12;s8s12;s5s9;s2s10s14;s4s11s13;s16;s17;d3;d4;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s22;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;5.2187,3.0279,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.3402,-.4988,0;5.2185,4.0279,0;-.5953,-1.6456,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;
Duplicates	ChEBI183808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183808.sdf