CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34834 (11281)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey WRWBCPJQPDHXTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.0611

PSA 40.46

MR 91.1656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.72669

PM7_Total_Energy_ev -3480.59492

PM7_Electronic_Energy_ev -30922.0087

PM7_Dipole_Debye 2.50583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev 1.211

PM7_COSMO_Area_square_ang 319.49

PM7_COSMO_Volue_cubic_ang 404.46

PM7_Electron_Affinity_ev -1.211

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -4.0435

PM7_Electronigativity_ev 4.0435

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.5557990531925017

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C)O)C)C)O

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

InChI 1/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3

InChI_3D 1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,19,20,1,3,7,5,6,8,9,10,4,2,14,11,12,13,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;s3;s5s11;s6s11;s4s7;s2s8s12;s9s13;s10s16;s15;s16;s17;s14;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.6036,-.9989,0;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;6.5915,1.5055,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.4732,4.6882,0;3.7085,4.0437,0;3.7686,4.7483,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates ChEBI34834

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34834.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	WRWBCPJQPDHXTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.0611
PSA	40.46
MR	91.1656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.72669
PM7_Total_Energy_ev	-3480.59492
PM7_Electronic_Energy_ev	-30922.0087
PM7_Dipole_Debye	2.50583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	1.211
PM7_COSMO_Area_square_ang	319.49
PM7_COSMO_Volue_cubic_ang	404.46
PM7_Electron_Affinity_ev	-1.211
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-4.0435
PM7_Electronigativity_ev	4.0435
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.5557990531925017
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4(C)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)C1)C
InChI	1/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3
InChI_3D	1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,19,20,1,3,7,5,6,8,9,10,4,2,14,11,12,13,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;s3;s5s11;s6s11;s4s7;s2s8s12;s9s13;s10s16;s15;s16;s17;s14;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.6036,-.9989,0;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;6.5915,1.5055,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.4732,4.6882,0;3.7085,4.0437,0;3.7686,4.7483,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	ChEBI34834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34834.sdf