CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111148_s0 (12105)

Formula C₂₅H₃₈O₂

MW 370.57

InChIKey MTNZVBITSPXYGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 7.2511

PSA 29.46

MR 117.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.0194

PM7_Total_Energy_ev -4175.85068

PM7_Electronic_Energy_ev -39377.88564

PM7_Dipole_Debye 0.23139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev 0.495

PM7_COSMO_Area_square_ang 426.62

PM7_COSMO_Volue_cubic_ang 505.2

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -4.0965

PM7_Electronigativity_ev 4.0965

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 1.8274324567134923

OPENEYE_Name (6~{a}~{R},10~{a}~{S})-3-(1,1-dimethylheptyl)-6,6,9-trimethyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromen-1-ol

SMILES c1c(cc(c2c1OC(C3C2C=C(CC3)C)(C)C)O)C(C)(C)CCCCCC

Canonical_SMILES CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@@H]2C=C(C)CC1)(C)C)(C)C

InChI 1/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3

InChI_3D 1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3/t19-,20+/m0/s1

AuxInfo 1/0/N:17,14,18,19,15,16,20,21,22,23,9,10,24,7,2,1,8,4,11,12,6,5,3,25,13,27,26/E:(3,4)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s9;s3s7;s10s11;s12;s8;s13;s13;;;;s17;s20;s21;s22;s23;s4s18s19s24;s5s13;s6;s1;s2;s7;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.5383,.8534,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;-1.0348,-4.9929,0;-1.0278,-3.9929,0;-1.0208,-2.993,0;-1.0139,-1.993,0;-1.0069,-.993,0;-1,.007,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;3.2694,-1.3293,0;5.4257,.2923,0;5.4233,-.3502,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7673,-.4553,0;3.7787,.4182,0;4.5952,-2.0192,0;5.4633,-1.5228,0;5.2774,-2.205,0;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;-.5417,-5.9964,0;-1.5417,-5.9894,0;-1.0452,-6.4929,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.5347,-4.9894,0;-.5348,-4.9964,0;-1.5278,-3.9895,0;-.5278,-3.9964,0;-1.5208,-2.9895,0;-.5209,-2.9964,0;-1.5139,-1.9895,0;-.5139,-1.9965,0;-1.5069,-.9895,0;-.5069,-.9965,0;1.7504,-2.1815,0;

Duplicates CHEMBL111148_s0;CHEMBL600602

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111148_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111148_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111148_s0.sdf

Formula	C₂₅H₃₈O₂
MW	370.57
InChIKey	MTNZVBITSPXYGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	7.2511
PSA	29.46
MR	117.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.0194
PM7_Total_Energy_ev	-4175.85068
PM7_Electronic_Energy_ev	-39377.88564
PM7_Dipole_Debye	0.23139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	0.495
PM7_COSMO_Area_square_ang	426.62
PM7_COSMO_Volue_cubic_ang	505.2
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-4.0965
PM7_Electronigativity_ev	4.0965
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	1.8274324567134923
OPENEYE_Name	(6~{a}~{R},10~{a}~{S})-3-(1,1-dimethylheptyl)-6,6,9-trimethyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2C=C(CC3)C)(C)C)O)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@@H]2C=C(C)CC1)(C)C)(C)C
InChI	1/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3
InChI_3D	1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3/t19-,20+/m0/s1
AuxInfo	1/0/N:17,14,18,19,15,16,20,21,22,23,9,10,24,7,2,1,8,4,11,12,6,5,3,25,13,27,26/E:(3,4)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s9;s3s7;s10s11;s12;s8;s13;s13;;;;s17;s20;s21;s22;s23;s4s18s19s24;s5s13;s6;s1;s2;s7;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.5383,.8534,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;-1.0348,-4.9929,0;-1.0278,-3.9929,0;-1.0208,-2.993,0;-1.0139,-1.993,0;-1.0069,-.993,0;-1,.007,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;3.2694,-1.3293,0;5.4257,.2923,0;5.4233,-.3502,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7673,-.4553,0;3.7787,.4182,0;4.5952,-2.0192,0;5.4633,-1.5228,0;5.2774,-2.205,0;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;-.5417,-5.9964,0;-1.5417,-5.9894,0;-1.0452,-6.4929,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.5347,-4.9894,0;-.5348,-4.9964,0;-1.5278,-3.9895,0;-.5278,-3.9964,0;-1.5208,-2.9895,0;-.5209,-2.9964,0;-1.5139,-1.9895,0;-.5139,-1.9965,0;-1.5069,-.9895,0;-.5069,-.9965,0;1.7504,-2.1815,0;
Duplicates	CHEMBL111148_s0;CHEMBL600602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111148_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111148_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111148_s0.sdf