CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI379896 (108730)

Formula C₁₉H₂₄O₂

MW 284.4

InChIKey CCCIJQPRIXGQOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.7194

PSA 37.3

MR 84.7088

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.77911

PM7_Total_Energy_ev -3248.48652

PM7_Electronic_Energy_ev -26038.52337

PM7_Dipole_Debye 5.55038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 300.41

PM7_COSMO_Volue_cubic_ang 360.01

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.8074896957801765

OPENEYE_Name (8~{S},13~{S},14~{S},17~{S})-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(CCC2(C)O)C3C1=C4C(=CC(=O)CC4)CC3)C

Canonical_SMILES O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)O)C

InChI 1/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3

InChI_3D 1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1

AuxInfo 1/0/N:18,19,8,10,11,9,1,12,3,13,2,5,7,6,4,14,15,16,17,20,21/rA:45cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;s5;s6;s7s9;s8;;s12;s4s11;s12s14;s3s15;s13s16;s16;s17;d7;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;4.5742,3.7925,0;-.8653,-.5013,0;6.3461,4.3663,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.9565,4.1148,0;4.1919,3.4703,0;4.252,4.1748,0;6.176,4.8365,0;

Duplicates ChEBI379896

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000379750-0000379999/ChEBI379896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000379750-0000379999/ChEBI379896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000379750-0000379999/ChEBI379896.sdf

Formula	C₁₉H₂₄O₂
MW	284.4
InChIKey	CCCIJQPRIXGQOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.7194
PSA	37.3
MR	84.7088
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.77911
PM7_Total_Energy_ev	-3248.48652
PM7_Electronic_Energy_ev	-26038.52337
PM7_Dipole_Debye	5.55038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	300.41
PM7_COSMO_Volue_cubic_ang	360.01
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.8074896957801765
OPENEYE_Name	(8~{S},13~{S},14~{S},17~{S})-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(CCC2(C)O)C3C1=C4C(=CC(=O)CC4)CC3)C
Canonical_SMILES	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)O)C
InChI	1/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3
InChI_3D	1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
AuxInfo	1/0/N:18,19,8,10,11,9,1,12,3,13,2,5,7,6,4,14,15,16,17,20,21/rA:45cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;s5;s6;s7s9;s8;;s12;s4s11;s12s14;s3s15;s13s16;s16;s17;d7;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;4.5742,3.7925,0;-.8653,-.5013,0;6.3461,4.3663,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.9565,4.1148,0;4.1919,3.4703,0;4.252,4.1748,0;6.176,4.8365,0;
Duplicates	ChEBI379896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000379750-0000379999/ChEBI379896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000379750-0000379999/ChEBI379896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000379750-0000379999/ChEBI379896.sdf