CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3360 (1201)

Formula C₂₁H₂₆O₂

MW 310.44

InChIKey VBGLYOIFKLUMQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

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 5.75

logP 5.7278

PSA 29.46

MR 97.095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.72385

PM7_Total_Energy_ev -3522.06721

PM7_Electronic_Energy_ev -28088.84874

PM7_Dipole_Debye 1.51706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 361.45

PM7_COSMO_Volue_cubic_ang 404.55

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.3715

PM7_Electronigativity_ev 4.3715

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.29715257242457

OPENEYE_Name 6,6,9-trimethyl-3-pentyl-benzo[c]chromen-1-ol

SMILES c1cc(cc-2c1C(Oc3c2c(cc(c3)CCCCC)O)(C)C)C

Canonical_SMILES CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C

InChI 1/C21H26O2/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/h9-13,22H,5-8H2,1-4H3

InChI_3D 1S/C21H26O2/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/h9-13,22H,5-8H2,1-4H3

AuxInfo 1/0/N:17,14,15,16,19,21,20,18,2,1,3,5,4,9,10,6,8,12,11,7,13,23,22/E:(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;s13;s13;;s10;s17;s18;s19s20;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.8192,-3.9602,0;-6.7914,.0397,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;

Duplicates ChEBI3360

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3360.sdf

Formula	C₂₁H₂₆O₂
MW	310.44
InChIKey	VBGLYOIFKLUMQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
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	5.75
logP	5.7278
PSA	29.46
MR	97.095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.72385
PM7_Total_Energy_ev	-3522.06721
PM7_Electronic_Energy_ev	-28088.84874
PM7_Dipole_Debye	1.51706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	361.45
PM7_COSMO_Volue_cubic_ang	404.55
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.3715
PM7_Electronigativity_ev	4.3715
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.29715257242457
OPENEYE_Name	6,6,9-trimethyl-3-pentyl-benzo[c]chromen-1-ol
SMILES	c1cc(cc-2c1C(Oc3c2c(cc(c3)CCCCC)O)(C)C)C
Canonical_SMILES	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C
InChI	1/C21H26O2/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/h9-13,22H,5-8H2,1-4H3
InChI_3D	1S/C21H26O2/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/h9-13,22H,5-8H2,1-4H3
AuxInfo	1/0/N:17,14,15,16,19,21,20,18,2,1,3,5,4,9,10,6,8,12,11,7,13,23,22/E:(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;s13;s13;;s10;s17;s18;s19s20;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.8192,-3.9602,0;-6.7914,.0397,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;
Duplicates	ChEBI3360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3360.sdf