CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183415 (98229)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey HCAWPGARWVBULJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.45

logP 5.7358

PSA 29.46

MR 97.909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.95507

PM7_Total_Energy_ev -3576.28271

PM7_Electronic_Energy_ev -29811.6589

PM7_Dipole_Debye 0.92532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev 0.364

PM7_COSMO_Area_square_ang 365.7

PM7_COSMO_Volue_cubic_ang 417.71

PM7_Electron_Affinity_ev -0.364

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 1.9474205485415759

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

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

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

InChI 1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3

InChI_3D 1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1

AuxInfo 1/0/N:17,14,15,16,19,21,20,18,7,9,10,2,1,8,4,11,12,6,5,3,13,23,22/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s8;s13;s13;;s4;s17;s18;s19s20;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;s19;s19;s20;s20;s21;s21;s23;/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;-4.9999,.0348,0;-1,.007,0;-3.9999,.0278,0;-2,.0139,0;-2.9999,.0209,0;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;-5.0034,-.4652,0;-4.9964,.5348,0;-5.4999,.0383,0;-1.0035,-.493,0;-.9965,.5069,0;-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;

Duplicates ChEBI183415;ChEBI190640

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183415.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	HCAWPGARWVBULJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.45
logP	5.7358
PSA	29.46
MR	97.909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.95507
PM7_Total_Energy_ev	-3576.28271
PM7_Electronic_Energy_ev	-29811.6589
PM7_Dipole_Debye	0.92532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	0.364
PM7_COSMO_Area_square_ang	365.7
PM7_COSMO_Volue_cubic_ang	417.71
PM7_Electron_Affinity_ev	-0.364
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	1.9474205485415759
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-6,6,9-trimethyl-3-pentyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C)(C)C)O)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
InChI	1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3
InChI_3D	1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1
AuxInfo	1/0/N:17,14,15,16,19,21,20,18,7,9,10,2,1,8,4,11,12,6,5,3,13,23,22/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s8;s13;s13;;s4;s17;s18;s19s20;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;s19;s19;s20;s20;s21;s21;s23;/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;-4.9999,.0348,0;-1,.007,0;-3.9999,.0278,0;-2,.0139,0;-2.9999,.0209,0;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;-5.0034,-.4652,0;-4.9964,.5348,0;-5.4999,.0383,0;-1.0035,-.493,0;-.9965,.5069,0;-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;
Duplicates	ChEBI183415;ChEBI190640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183415.sdf