CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199561 (2542540)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey IPWQQPWOJGHOQI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

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 2.99

logP 4.0831

PSA 40.46

MR 93.0656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.99349

PM7_Total_Energy_ev -3479.44441

PM7_Electronic_Energy_ev -31541.56552

PM7_Dipole_Debye 2.96064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev 1.034

PM7_COSMO_Area_square_ang 312.83

PM7_COSMO_Volue_cubic_ang 409.58

PM7_Electron_Affinity_ev -1.034

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 10.337

PM7_Global_Hardness_ev 5.1685

PM7_Global_Softness_ev 0.19347973299796847

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.292125

PM7_Electrophilicity_ev 1.653680008706588

OPENEYE_Name (2~{S},3~{S},4~{S},7~{S},11~{S},12~{R},15~{S})-4,11,12,15-tetramethyl-8-methylene-tricyclo[9.3.1.0^{2,7}]pentadec-1(14)-ene-3,4-diol

SMILES C1=C2C3C(C(=C)CCC(C2C)(C(C1)C)C)CCC(C3O)(C)O

Canonical_SMILES C=C1CC[C@@]2(C)[C@H](C)CC=C([C@@H]3[C@@H]1CC[C@]([C@H]3O)(C)O)[C@H]2C

InChI 1/C20H32O2/c1-12-8-10-19(4)13(2)6-7-16(14(19)3)17-15(12)9-11-20(5,22)18(17)21/h7,13-15,17-18,21-22H,1,6,8-11H2,2-5H3

InChI_3D 1S/C20H32O2/c1-12-8-10-19(4)13(2)6-7-16(14(19)3)17-15(12)9-11-20(5,22)18(17)21/h7,13-15,17-18,21-22H,1,6,8-11H2,2-5H3/t13-,14-,15-,17+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:4,18,17,19,20,5,1,6,8,7,9,3,13,11,12,2,10,14,15,16,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s6;;s8;s2;s2;s3s8s10;s5;s10;s7s11s13;s9s14;s11;s13;s15;s16;s14;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-3.7693,1.7322,0;-2.7108,1.7318,0;-.3874,2.6643,0;1.3617,2.7209,0;-4.3006,2.6426,0;-.8247,3.6348,0;-1.8132,4.009,0;.1066,1.0605,0;;-1.7274,1.2352,0;-2.1866,2.6426,0;-.7586,1.6742,0;-3.7693,3.5587,0;-1.8311,.1825,0;-2.707,3.5607,0;-.9688,-.439,0;-1.4175,3.2817,0;-5.4134,4.1583,0;-3.1117,5.2633,0;.018,-1.8843,0;-2.5908,-1.394,0;-1.6848,-1.1371,0;-4.0184,1.2987,0;1.5976,3.1617,0;1.6256,2.2962,0;-4.6828,2.3203,0;-4.6837,2.9639,0;-.7747,4.1323,0;-.3312,3.7153,0;-2.1402,4.3872,0;-1.5268,4.4189,0;.3217,1.5119,0;.5882,.926,0;.4986,.0375,0;.1238,-.4844,0;-1.321,.944,0;-1.8041,2.3205,0;-1.1238,2.0158,0;-3.6828,4.0512,0;-2.3125,.3176,0;-1.0979,2.8971,0;-1.0329,3.6012,0;-1.737,3.6662,0;-5.5847,3.6886,0;-5.242,4.6281,0;-5.8831,4.3297,0;-3.5982,5.1476,0;-2.6253,5.3789,0;-3.2274,5.7497,0;.4309,-1.6023,0;-.395,-2.1662,0;.2999,-2.2972,0;-3.0894,-1.4312,0;-1.5616,-1.6216,0;

Duplicates CHEMBL5199561

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	IPWQQPWOJGHOQI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
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	2.99
logP	4.0831
PSA	40.46
MR	93.0656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.99349
PM7_Total_Energy_ev	-3479.44441
PM7_Electronic_Energy_ev	-31541.56552
PM7_Dipole_Debye	2.96064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	1.034
PM7_COSMO_Area_square_ang	312.83
PM7_COSMO_Volue_cubic_ang	409.58
PM7_Electron_Affinity_ev	-1.034
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	10.337
PM7_Global_Hardness_ev	5.1685
PM7_Global_Softness_ev	0.19347973299796847
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.292125
PM7_Electrophilicity_ev	1.653680008706588
OPENEYE_Name	(2~{S},3~{S},4~{S},7~{S},11~{S},12~{R},15~{S})-4,11,12,15-tetramethyl-8-methylene-tricyclo[9.3.1.0^{2,7}]pentadec-1(14)-ene-3,4-diol
SMILES	C1=C2C3C(C(=C)CCC(C2C)(C(C1)C)C)CCC(C3O)(C)O
Canonical_SMILES	C=C1CC[C@@]2(C)[C@H](C)CC=C([C@@H]3[C@@H]1CC[C@]([C@H]3O)(C)O)[C@H]2C
InChI	1/C20H32O2/c1-12-8-10-19(4)13(2)6-7-16(14(19)3)17-15(12)9-11-20(5,22)18(17)21/h7,13-15,17-18,21-22H,1,6,8-11H2,2-5H3
InChI_3D	1S/C20H32O2/c1-12-8-10-19(4)13(2)6-7-16(14(19)3)17-15(12)9-11-20(5,22)18(17)21/h7,13-15,17-18,21-22H,1,6,8-11H2,2-5H3/t13-,14-,15-,17+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:4,18,17,19,20,5,1,6,8,7,9,3,13,11,12,2,10,14,15,16,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s6;;s8;s2;s2;s3s8s10;s5;s10;s7s11s13;s9s14;s11;s13;s15;s16;s14;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-3.7693,1.7322,0;-2.7108,1.7318,0;-.3874,2.6643,0;1.3617,2.7209,0;-4.3006,2.6426,0;-.8247,3.6348,0;-1.8132,4.009,0;.1066,1.0605,0;;-1.7274,1.2352,0;-2.1866,2.6426,0;-.7586,1.6742,0;-3.7693,3.5587,0;-1.8311,.1825,0;-2.707,3.5607,0;-.9688,-.439,0;-1.4175,3.2817,0;-5.4134,4.1583,0;-3.1117,5.2633,0;.018,-1.8843,0;-2.5908,-1.394,0;-1.6848,-1.1371,0;-4.0184,1.2987,0;1.5976,3.1617,0;1.6256,2.2962,0;-4.6828,2.3203,0;-4.6837,2.9639,0;-.7747,4.1323,0;-.3312,3.7153,0;-2.1402,4.3872,0;-1.5268,4.4189,0;.3217,1.5119,0;.5882,.926,0;.4986,.0375,0;.1238,-.4844,0;-1.321,.944,0;-1.8041,2.3205,0;-1.1238,2.0158,0;-3.6828,4.0512,0;-2.3125,.3176,0;-1.0979,2.8971,0;-1.0329,3.6012,0;-1.737,3.6662,0;-5.5847,3.6886,0;-5.242,4.6281,0;-5.8831,4.3297,0;-3.5982,5.1476,0;-2.6253,5.3789,0;-3.2274,5.7497,0;.4309,-1.6023,0;-.395,-2.1662,0;.2999,-2.2972,0;-3.0894,-1.4312,0;-1.5616,-1.6216,0;
Duplicates	CHEMBL5199561
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.sdf