CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197867 (2540775)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey VXXFPRWHKHAXOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

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 4.91

logP 5.1542

PSA 40.46

MR 95.932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.01919

PM7_Total_Energy_ev -3575.92301

PM7_Electronic_Energy_ev -31853.37545

PM7_Dipole_Debye 1.27188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 321.99

PM7_COSMO_Volue_cubic_ang 408.22

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.10327818627451

OPENEYE_Name (4~{a}~{S},6~{a}~{R},11~{a}~{R},11~{b}~{S})-4,4,6~{a},11~{b}-tetramethyl-1,2,3,4~{a},5,6,11,11~{a}-octahydrobenzo[a]fluorene-7,9-diol

SMILES c1c2c(c(cc1O)O)C3(CCC4C(C3C2)(CCCC4(C)C)C)C

Canonical_SMILES Oc1cc2C[C@H]3[C@@](c2c(c1)O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C

InChI 1/C21H30O2/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)17(20)11-13-10-14(22)12-15(23)18(13)21/h10,12,16-17,22-23H,5-9,11H2,1-4H3

InChI_3D 1S/C21H30O2/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)17(20)11-13-10-14(22)12-15(23)18(13)21/h10,12,16-17,22-23H,5-9,11H2,1-4H3/t16-,17+,20-,21+/m0/s1

AuxInfo 1/0/N:20,21,19,18,8,9,12,11,10,1,7,2,3,5,6,14,13,4,17,16,15,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;;s9;s8;s8;s7;s9;s4s10s13;s11s13s14;s12s14;s15;s16;s17;s17;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:-5.232,-1.0097,0;-6.1086,-2.5318,0;-4.3573,-1.5169,0;-4.3605,-2.5303,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-3.489,-1.0017,0;-.8777,.4982,0;-.8564,-2.5285,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;;-2.6075,-1.5147,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7353,-1.0096,0;.0037,-1.0053,0;-3.0619,-4.2186,0;-1.7333,-2.0096,0;1.726,-.6951,0;.6083,-2.6475,0;-6.9762,-1.0142,0;-5.2319,-4.0344,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-3.813,-.6209,0;-3.1682,-.6181,0;-1.2021,.8787,0;-.5592,.8836,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;.1681,.4709,0;.4928,-.0844,0;-3.0412,-1.7635,0;-.8648,-1.0101,0;-2.5789,-4.3479,0;-3.5449,-4.0893,0;-3.1912,-4.7016,0;-1.2333,-2.0086,0;-2.2333,-2.0106,0;-1.7324,-2.5096,0;1.6373,-.203,0;1.8146,-1.1871,0;2.2181,-.6064,0;1.0775,-2.4748,0;.1391,-2.8203,0;.7811,-3.1167,0;-7.4093,-1.2642,0;-4.7985,-4.2838,0;

Duplicates CHEMBL5197867

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197867.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	VXXFPRWHKHAXOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
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	4.91
logP	5.1542
PSA	40.46
MR	95.932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.01919
PM7_Total_Energy_ev	-3575.92301
PM7_Electronic_Energy_ev	-31853.37545
PM7_Dipole_Debye	1.27188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	321.99
PM7_COSMO_Volue_cubic_ang	408.22
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.10327818627451
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},11~{a}~{R},11~{b}~{S})-4,4,6~{a},11~{b}-tetramethyl-1,2,3,4~{a},5,6,11,11~{a}-octahydrobenzo[a]fluorene-7,9-diol
SMILES	c1c2c(c(cc1O)O)C3(CCC4C(C3C2)(CCCC4(C)C)C)C
Canonical_SMILES	Oc1cc2C[C@H]3[C@@](c2c(c1)O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C
InChI	1/C21H30O2/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)17(20)11-13-10-14(22)12-15(23)18(13)21/h10,12,16-17,22-23H,5-9,11H2,1-4H3
InChI_3D	1S/C21H30O2/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)17(20)11-13-10-14(22)12-15(23)18(13)21/h10,12,16-17,22-23H,5-9,11H2,1-4H3/t16-,17+,20-,21+/m0/s1
AuxInfo	1/0/N:20,21,19,18,8,9,12,11,10,1,7,2,3,5,6,14,13,4,17,16,15,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;;;s9;s8;s8;s7;s9;s4s10s13;s11s13s14;s12s14;s15;s16;s17;s17;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:-5.232,-1.0097,0;-6.1086,-2.5318,0;-4.3573,-1.5169,0;-4.3605,-2.5303,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-3.489,-1.0017,0;-.8777,.4982,0;-.8564,-2.5285,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;;-2.6075,-1.5147,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7353,-1.0096,0;.0037,-1.0053,0;-3.0619,-4.2186,0;-1.7333,-2.0096,0;1.726,-.6951,0;.6083,-2.6475,0;-6.9762,-1.0142,0;-5.2319,-4.0344,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-3.813,-.6209,0;-3.1682,-.6181,0;-1.2021,.8787,0;-.5592,.8836,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;.1681,.4709,0;.4928,-.0844,0;-3.0412,-1.7635,0;-.8648,-1.0101,0;-2.5789,-4.3479,0;-3.5449,-4.0893,0;-3.1912,-4.7016,0;-1.2333,-2.0086,0;-2.2333,-2.0106,0;-1.7324,-2.5096,0;1.6373,-.203,0;1.8146,-1.1871,0;2.2181,-.6064,0;1.0775,-2.4748,0;.1391,-2.8203,0;.7811,-3.1167,0;-7.4093,-1.2642,0;-4.7985,-4.2838,0;
Duplicates	CHEMBL5197867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197867.sdf