CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191749_s0_t0 (105504)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey UIJOYOSDYSTACV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.5121

PSA 40.46

MR 93.5248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.12094

PM7_Total_Energy_ev -3426.09442

PM7_Electronic_Energy_ev -29411.34741

PM7_Dipole_Debye 2.33352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 320.85

PM7_COSMO_Volue_cubic_ang 396.2

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.0873182060390763

OPENEYE_Name (4~{b}~{R},8~{a}~{S})-2-isopropyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydrophenanthrene-3,10-diol

SMILES c1c2c(cc(c1C(C)C)O)C3(CCCC(C3C=C2O)(C)C)C

Canonical_SMILES OC1=C[C@H]2C(C)(C)CCC[C@]2(c2c1cc(C(C)C)c(c2)O)C

InChI 1/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,18,21-22H,6-8H2,1-5H3

InChI_3D 1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,18,21-22H,6-8H2,1-5H3/t18-,20-/m0/s1

AuxInfo 1/0/N:18,19,16,17,15,9,11,10,1,2,7,20,5,3,4,6,8,12,14,13,21,22/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;;s9;s9;s7;s4s10s12;s11s12;s13;s14;s14;;;s5s18s19;s6;s8;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;-.3868,-2.3835,0;1.5231,2.6011,0;.2628,1.3007,0;1.754,-1.3155,0;3.2806,2.1646,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;-.1396,-2.8181,0;1.0231,2.6027,0;

Duplicates ChEBI191749_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191749_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191749_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191749_s0_t0.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	UIJOYOSDYSTACV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.5121
PSA	40.46
MR	93.5248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.12094
PM7_Total_Energy_ev	-3426.09442
PM7_Electronic_Energy_ev	-29411.34741
PM7_Dipole_Debye	2.33352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	320.85
PM7_COSMO_Volue_cubic_ang	396.2
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.0873182060390763
OPENEYE_Name	(4~{b}~{R},8~{a}~{S})-2-isopropyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydrophenanthrene-3,10-diol
SMILES	c1c2c(cc(c1C(C)C)O)C3(CCCC(C3C=C2O)(C)C)C
Canonical_SMILES	OC1=C[C@H]2C(C)(C)CCC[C@]2(c2c1cc(C(C)C)c(c2)O)C
InChI	1/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,18,21-22H,6-8H2,1-5H3
InChI_3D	1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,18,21-22H,6-8H2,1-5H3/t18-,20-/m0/s1
AuxInfo	1/0/N:18,19,16,17,15,9,11,10,1,2,7,20,5,3,4,6,8,12,14,13,21,22/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;;s9;s9;s7;s4s10s12;s11s12;s13;s14;s14;;;s5s18s19;s6;s8;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;-.3868,-2.3835,0;1.5231,2.6011,0;.2628,1.3007,0;1.754,-1.3155,0;3.2806,2.1646,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;-.1396,-2.8181,0;1.0231,2.6027,0;
Duplicates	ChEBI191749_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191749_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191749_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191749_s0_t0.sdf