CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06444 (5848)

Formula C₂₅H₃₈O₃

MW 386.57

InChIKey SSQJFGMEZBFMNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.23

logP 6.2235

PSA 49.69

MR 118.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.76089

PM7_Total_Energy_ev -4470.95387

PM7_Electronic_Energy_ev -41628.98839

PM7_Dipole_Debye 2.03787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 437.5

PM7_COSMO_Volue_cubic_ang 516.91

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -4.1435

PM7_Electronigativity_ev 4.1435

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 1.8708284025280593

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

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

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

InChI 1/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3

InChI_3D 1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1

AuxInfo 1/0/N:16,17,18,14,15,20,21,22,23,7,9,24,10,2,1,19,8,4,11,12,6,5,3,25,13,28,27,26/E:(2,3)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s13;s13;;;;s8;s16;s20;s21;s22;s23;s4s17s18s24;s5s13;s6;s19;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;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/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;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;5.0292,-1.771,0;-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;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;-.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;5.4633,-1.5228,0;4.5952,-2.0192,0;-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;6.0256,-2.6411,0;

Duplicates DB06444

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06444.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06444.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06444.sdf

Formula	C₂₅H₃₈O₃
MW	386.57
InChIKey	SSQJFGMEZBFMNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.23
logP	6.2235
PSA	49.69
MR	118.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.76089
PM7_Total_Energy_ev	-4470.95387
PM7_Electronic_Energy_ev	-41628.98839
PM7_Dipole_Debye	2.03787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	437.5
PM7_COSMO_Volue_cubic_ang	516.91
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-4.1435
PM7_Electronigativity_ev	4.1435
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	1.8708284025280593
OPENEYE_Name	(6~{a}~{S},10~{a}~{S})-3-(1,1-dimethylheptyl)-9-(hydroxymethyl)-6,6-dimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)CO)(C)C)O)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)CO)(C)C)(C)C
InChI	1/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3
InChI_3D	1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
AuxInfo	1/0/N:16,17,18,14,15,20,21,22,23,7,9,24,10,2,1,19,8,4,11,12,6,5,3,25,13,28,27,26/E:(2,3)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s8;s3s10;s9s11;s12;s13;s13;;;;s8;s16;s20;s21;s22;s23;s4s17s18s24;s5s13;s6;s19;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;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/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;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;5.0292,-1.771,0;-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;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;-.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;5.4633,-1.5228,0;4.5952,-2.0192,0;-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;6.0256,-2.6411,0;
Duplicates	DB06444
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06444.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06444.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06444.sdf