CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191050 (104909)

Formula C₂₆H₄₀O₂

MW 384.6

InChIKey SUFMHSFGODDLKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 7.5541

PSA 18.46

MR 121.489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.23661

PM7_Total_Energy_ev -4325.35214

PM7_Electronic_Energy_ev -41934.78499

PM7_Dipole_Debye 1.89601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 439.19

PM7_COSMO_Volue_cubic_ang 532

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -4.148

PM7_Electronigativity_ev 4.148

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 1.9062601373808996

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-(1,1-dimethylheptyl)-1-methoxy-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromene

SMILES c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)OC)C(C)(C)CCCCCC

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

InChI 1/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h12,16-17,20-21H,8-11,13-15H2,1-7H3

InChI_3D 1S/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h12,16-17,20-21H,8-11,13-15H2,1-7H3/t20-,21-/m1/s1

AuxInfo 1/0/N:17,14,18,19,15,16,20,21,22,23,24,7,9,25,10,2,1,8,4,11,12,6,5,3,26,13,28,27/E:(3,4)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s8;s13;s13;;;;;s17;s21;s22;s23;s24;s4s18s19s25;s5s13;s6s20;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;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;1.4986,-2.6134,0;-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;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;5.4633,-1.5228,0;4.5952,-2.0192,0;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;1.9305,-2.8652,0;1.0666,-2.3616,0;1.2468,-3.0454,0;-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;

Duplicates ChEBI191050

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191050.sdf

Formula	C₂₆H₄₀O₂
MW	384.6
InChIKey	SUFMHSFGODDLKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	7.5541
PSA	18.46
MR	121.489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.23661
PM7_Total_Energy_ev	-4325.35214
PM7_Electronic_Energy_ev	-41934.78499
PM7_Dipole_Debye	1.89601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	439.19
PM7_COSMO_Volue_cubic_ang	532
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-4.148
PM7_Electronigativity_ev	4.148
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	1.9062601373808996
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-(1,1-dimethylheptyl)-1-methoxy-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromene
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)OC)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1cc(OC)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C)(C)C
InChI	1/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h12,16-17,20-21H,8-11,13-15H2,1-7H3
InChI_3D	1S/C26H40O2/c1-8-9-10-11-14-25(3,4)19-16-22(27-7)24-20-15-18(2)12-13-21(20)26(5,6)28-23(24)17-19/h12,16-17,20-21H,8-11,13-15H2,1-7H3/t20-,21-/m1/s1
AuxInfo	1/0/N:17,14,18,19,15,16,20,21,22,23,24,7,9,25,10,2,1,8,4,11,12,6,5,3,26,13,28,27/E:(3,4)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s8;s13;s13;;;;;s17;s21;s22;s23;s24;s4s18s19s25;s5s13;s6s20;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;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;1.4986,-2.6134,0;-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;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;5.4633,-1.5228,0;4.5952,-2.0192,0;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;1.9305,-2.8652,0;1.0666,-2.3616,0;1.2468,-3.0454,0;-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;
Duplicates	ChEBI191050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191050.sdf