CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191255 (105094)

Formula C₂₁H₂₆O₂

MW 310.44

InChIKey VWAUPFMBXBWEQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 3

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 2.48

logP 4.2756

PSA 37.3

MR 93.8488

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.78008

PM7_Total_Energy_ev -3520.46171

PM7_Electronic_Energy_ev -29419.72606

PM7_Dipole_Debye 5.20059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 331.56

PM7_COSMO_Volue_cubic_ang 398.53

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.843750490737333

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

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

Canonical_SMILES C=CC[C@]1(O)CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21

InChI 1/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3

InChI_3D 1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:8,20,9,10,12,13,11,1,14,21,3,15,2,5,7,6,4,16,17,18,19,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;;d8;s5;s6;s7s11;s10;;s14;s4s13;s14s16;s3s17;s15s18;s18;s9s19;d7;s19;s1;s2;s3;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s23;/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;;4.2697,5.4976,0;3.9297,4.5571,0;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;3.9474,5.8799,0;4.7619,5.5855,0;3.4375,4.4692,0;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;4.1919,3.4703,0;4.9565,4.1148,0;6.176,4.8365,0;

Duplicates ChEBI191255

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191255.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191255.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191255.sdf

Formula	C₂₁H₂₆O₂
MW	310.44
InChIKey	VWAUPFMBXBWEQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	3
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	2.48
logP	4.2756
PSA	37.3
MR	93.8488
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.78008
PM7_Total_Energy_ev	-3520.46171
PM7_Electronic_Energy_ev	-29419.72606
PM7_Dipole_Debye	5.20059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	331.56
PM7_COSMO_Volue_cubic_ang	398.53
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.843750490737333
OPENEYE_Name	(8~{S},13~{S},14~{S},17~{R})-17-allyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(CCC2(CC=C)O)C3C1=C4C(=CC(=O)CC4)CC3)C
Canonical_SMILES	C=CC[C@]1(O)CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21
InChI	1/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3
InChI_3D	1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:8,20,9,10,12,13,11,1,14,21,3,15,2,5,7,6,4,16,17,18,19,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;;d8;s5;s6;s7s11;s10;;s14;s4s13;s14s16;s3s17;s15s18;s18;s9s19;d7;s19;s1;s2;s3;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s23;/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;;4.2697,5.4976,0;3.9297,4.5571,0;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;3.9474,5.8799,0;4.7619,5.5855,0;3.4375,4.4692,0;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;4.1919,3.4703,0;4.9565,4.1148,0;6.176,4.8365,0;
Duplicates	ChEBI191255
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191255.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191255.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191255.sdf