CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111099_s0 (12049)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey LOUSQMWLMDHRIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.7082

PSA 49.69

MR 99.0708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.33619

PM7_Total_Energy_ev -3871.11692

PM7_Electronic_Energy_ev -32387.39575

PM7_Dipole_Debye 1.3596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 373.19

PM7_COSMO_Volue_cubic_ang 430.96

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 1.9076945834239722

OPENEYE_Name (6~{a}~{R},10~{a}~{S})-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol

SMILES c1c(cc(c2c1OC(C3C2CC(=CC3)CO)(C)C)O)CCCCC

Canonical_SMILES CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@@H]2CC(=CC1)CO)(C)C

InChI 1/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-12,16-17,22-23H,4-7,9-10,13H2,1-3H3

InChI_3D 1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-12,16-17,22-23H,4-7,9-10,13H2,1-3H3/t16-,17+/m0/s1

AuxInfo 1/0/N:16,14,15,19,21,20,17,7,9,10,2,1,18,4,8,11,12,6,5,3,13,24,23,22/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s13;s13;;s4;s8;s16;s17;s19s20;s5s13;s6;s18;s1;s2;s7;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-4.9999,.0348,0;-1,.007,0;5.0292,-1.771,0;-3.9999,.0278,0;-2,.0139,0;-2.9999,.0209,0;2.0203,1.7335,0;2.0022,-1.7495,0;5.5256,-2.6391,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-5.0034,-.4652,0;-4.9964,.5348,0;-5.4999,.0383,0;-1.0035,-.493,0;-.9965,.5069,0;5.4633,-1.5228,0;4.5952,-2.0192,0;-3.9964,.5278,0;-4.0034,-.4722,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.9964,.5209,0;-3.0034,-.4791,0;1.7504,-2.1815,0;6.0256,-2.6411,0;

Duplicates CHEMBL111099_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111099_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111099_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111099_s0.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	LOUSQMWLMDHRIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.7082
PSA	49.69
MR	99.0708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.33619
PM7_Total_Energy_ev	-3871.11692
PM7_Electronic_Energy_ev	-32387.39575
PM7_Dipole_Debye	1.3596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	373.19
PM7_COSMO_Volue_cubic_ang	430.96
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	1.9076945834239722
OPENEYE_Name	(6~{a}~{R},10~{a}~{S})-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)CO)(C)C)O)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@@H]2CC(=CC1)CO)(C)C
InChI	1/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-12,16-17,22-23H,4-7,9-10,13H2,1-3H3
InChI_3D	1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-12,16-17,22-23H,4-7,9-10,13H2,1-3H3/t16-,17+/m0/s1
AuxInfo	1/0/N:16,14,15,19,21,20,17,7,9,10,2,1,18,4,8,11,12,6,5,3,13,24,23,22/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s13;s13;;s4;s8;s16;s17;s19s20;s5s13;s6;s18;s1;s2;s7;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;4.5383,.8534,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-4.9999,.0348,0;-1,.007,0;5.0292,-1.771,0;-3.9999,.0278,0;-2,.0139,0;-2.9999,.0209,0;2.0203,1.7335,0;2.0022,-1.7495,0;5.5256,-2.6391,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-5.0034,-.4652,0;-4.9964,.5348,0;-5.4999,.0383,0;-1.0035,-.493,0;-.9965,.5069,0;5.4633,-1.5228,0;4.5952,-2.0192,0;-3.9964,.5278,0;-4.0034,-.4722,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.9964,.5209,0;-3.0034,-.4791,0;1.7504,-2.1815,0;6.0256,-2.6411,0;
Duplicates	CHEMBL111099_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111099_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111099_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111099_s0.sdf