CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189950 (104058)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey UMCBDWHORFFLCD-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 8

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 3.95

logP 3.917

PSA 40.46

MR 91.1656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.92975

PM7_Total_Energy_ev -3480.37507

PM7_Electronic_Energy_ev -31316.51817

PM7_Dipole_Debye 3.712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev 1.051

PM7_COSMO_Area_square_ang 316.95

PM7_COSMO_Volue_cubic_ang 403.02

PM7_Electron_Affinity_ev -1.051

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 10.674

PM7_Global_Hardness_ev 5.337

PM7_Global_Softness_ev 0.18737118231216038

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -1.33425

PM7_Electrophilicity_ev 1.7209851976765973

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES C1=CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1O)C

Canonical_SMILES O[C@@H]1C=C[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C)O)C)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/h6,9,13-17,21-22H,4-5,7-8,10-12H2,1-3H3

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/h6,9,13-17,21-22H,4-5,7-8,10-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20-/m1/s1

AuxInfo 1/0/N:18,19,20,3,4,1,5,6,2,7,8,9,11,10,12,13,14,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1s9;s3s9;s4;s5s12;s6s12;s2s11s13;s7s14;s8s16;s15;s16;s17;s10;s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,-.4977,0;;1.7371,0,0;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;1.7356,2.7556,0;5.2163,2.0206,0;4.5742,3.7925,0;-.5953,-1.6456,0;6.3461,4.3663,0;-.4337,1.2543,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;-.4925,.0863,0;1.3044,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1919,3.4703,0;4.252,4.1748,0;4.9565,4.1148,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates ChEBI189950

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189950.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189950.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189950.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	UMCBDWHORFFLCD-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	8
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	3.95
logP	3.917
PSA	40.46
MR	91.1656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.92975
PM7_Total_Energy_ev	-3480.37507
PM7_Electronic_Energy_ev	-31316.51817
PM7_Dipole_Debye	3.712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	1.051
PM7_COSMO_Area_square_ang	316.95
PM7_COSMO_Volue_cubic_ang	403.02
PM7_Electron_Affinity_ev	-1.051
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	10.674
PM7_Global_Hardness_ev	5.337
PM7_Global_Softness_ev	0.18737118231216038
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-1.33425
PM7_Electrophilicity_ev	1.7209851976765973
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C1=CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1O)C
Canonical_SMILES	O[C@@H]1C=C[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C)O)C)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/h6,9,13-17,21-22H,4-5,7-8,10-12H2,1-3H3
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/h6,9,13-17,21-22H,4-5,7-8,10-12H2,1-3H3/t13-,14-,15-,16+,17+,18+,19+,20-/m1/s1
AuxInfo	1/0/N:18,19,20,3,4,1,5,6,2,7,8,9,11,10,12,13,14,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1s9;s3s9;s4;s5s12;s6s12;s2s11s13;s7s14;s8s16;s15;s16;s17;s10;s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,-.4977,0;;1.7371,0,0;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;1.7356,2.7556,0;5.2163,2.0206,0;4.5742,3.7925,0;-.5953,-1.6456,0;6.3461,4.3663,0;-.4337,1.2543,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;-.4925,.0863,0;1.3044,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1919,3.4703,0;4.252,4.1748,0;4.9565,4.1148,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	ChEBI189950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189950.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189950.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189950.sdf