CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27486 (7635)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey YLFRRPUBVUAHSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

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 2.83

logP 4.4354

PSA 37.3

MR 94.4988

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.8742

PM7_Total_Energy_ev -3575.48036

PM7_Electronic_Energy_ev -31213.31911

PM7_Dipole_Debye 2.54747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 331.26

PM7_COSMO_Volue_cubic_ang 412.77

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 9.161

PM7_Global_Hardness_ev 4.5805

PM7_Global_Softness_ev 0.21831677764436197

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.145125

PM7_Electrophilicity_ev 2.4623676727431505

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

SMILES C1=C(C2(CCC3C(C2C1)CC=C4C3(CCC(C4)O)C)C)C(=O)C

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C

InChI 1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3

InChI_3D 1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

AuxInfo 1/0/N:19,21,20,2,7,1,6,10,9,12,11,8,5,4,16,14,3,13,15,18,17,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s1;s2;s4;;;s9;s10;s6;s7s13;s9s14;s8s10;s3s11s13;s4s12s15;s5;s17;s18;d5;s16;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:6.0928,2.5162,0;2.6037,-.4989,0;5.2187,3.0279,0;1.7371,0,0;5.2185,4.0279,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0845,4.528,0;5.2163,2.0206,0;.8686,.5076,0;4.3524,4.5278,0;-.5953,-1.6456,0;6.5267,2.7646,0;2.6036,-.9989,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;-.4925,.0863,0;6.3346,4.0951,0;5.8344,4.961,0;6.5175,4.7781,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;-1.0876,-1.7334,0;

Duplicates ChEBI27486

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27486.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	YLFRRPUBVUAHSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
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	2.83
logP	4.4354
PSA	37.3
MR	94.4988
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.8742
PM7_Total_Energy_ev	-3575.48036
PM7_Electronic_Energy_ev	-31213.31911
PM7_Dipole_Debye	2.54747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	331.26
PM7_COSMO_Volue_cubic_ang	412.77
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	9.161
PM7_Global_Hardness_ev	4.5805
PM7_Global_Softness_ev	0.21831677764436197
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.145125
PM7_Electrophilicity_ev	2.4623676727431505
OPENEYE_Name	1-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C1=C(C2(CCC3C(C2C1)CC=C4C3(CCC(C4)O)C)C)C(=O)C
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C
InChI	1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3
InChI_3D	1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1
AuxInfo	1/0/N:19,21,20,2,7,1,6,10,9,12,11,8,5,4,16,14,3,13,15,18,17,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s1;s2;s4;;;s9;s10;s6;s7s13;s9s14;s8s10;s3s11s13;s4s12s15;s5;s17;s18;d5;s16;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:6.0928,2.5162,0;2.6037,-.4989,0;5.2187,3.0279,0;1.7371,0,0;5.2185,4.0279,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0845,4.528,0;5.2163,2.0206,0;.8686,.5076,0;4.3524,4.5278,0;-.5953,-1.6456,0;6.5267,2.7646,0;2.6036,-.9989,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;-.4925,.0863,0;6.3346,4.0951,0;5.8344,4.961,0;6.5175,4.7781,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;-1.0876,-1.7334,0;
Duplicates	ChEBI27486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27486.sdf