CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12647_s0 (10424)

Formula C₂₆H₃₈O₂

MW 382.58

InChIKey GJJVAFUKOBZPCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

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 5.08

logP 7.6753

PSA 29.46

MR 122.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.47526

PM7_Total_Energy_ev -4297.71309

PM7_Electronic_Energy_ev -41866.69351

PM7_Dipole_Debye 2.59873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 402.86

PM7_COSMO_Volue_cubic_ang 558.9

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.0895

PM7_Electronigativity_ev 4.0895

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 1.964064621256606

OPENEYE_Name (2~{S})-2-methyl-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol

SMILES c1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCC[C@@]1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3

InChI_3D 1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m0/s1

AuxInfo 1/0/N:16,17,18,19,20,21,22,23,7,24,8,25,9,2,1,13,26,14,3,10,11,12,4,6,5,15,28,27/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;d7;w8;w9;s4;s13;s14;s10;s10;s11;s12;s15;s7;s8;s9;s11s21;s12s22;s15s23;s5s15;s6;s1;s2;s3;s7;s8;s9;s13;s13;s14;s14;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;s26;s26;s28;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;3.9836,-6.1245,0;5.5764,-2.8898,0;7.1691,.3449,0;4.3237,-7.0648,0;5.9165,-3.8302,0;7.5093,-.5955,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3082,-7.2404,0;3.6794,-7.8296,0;6.901,-4.0058,0;8.4937,-.7711,0;3.8219,1.9422,0;4.6279,-5.3597,0;6.2207,-2.125,0;6.1847,.5205,0;5.2722,-4.5949,0;6.865,-1.3603,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.4914,-6.0366,0;5.0841,-2.802,0;7.4913,.7273,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.396,-6.7482,0;5.2204,-7.7327,0;5.8004,-7.3282,0;4.0618,-8.1517,0;3.297,-7.5074,0;3.3573,-8.212,0;6.9888,-3.5135,0;6.8132,-4.498,0;7.3932,-4.0936,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;4.2455,-5.0375,0;5.0103,-5.6818,0;6.603,-2.4472,0;5.8383,-1.8029,0;6.0969,.0283,0;6.2725,1.0127,0;5.6546,-4.9171,0;4.8898,-4.2728,0;7.2474,-1.6824,0;6.4826,-1.0381,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;

Duplicates DB12647_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12647_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12647_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12647_s0.sdf

Formula	C₂₆H₃₈O₂
MW	382.58
InChIKey	GJJVAFUKOBZPCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
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	5.08
logP	7.6753
PSA	29.46
MR	122.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.47526
PM7_Total_Energy_ev	-4297.71309
PM7_Electronic_Energy_ev	-41866.69351
PM7_Dipole_Debye	2.59873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	402.86
PM7_COSMO_Volue_cubic_ang	558.9
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.0895
PM7_Electronigativity_ev	4.0895
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	1.964064621256606
OPENEYE_Name	(2~{S})-2-methyl-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
SMILES	c1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCC[C@@]1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3
InChI_3D	1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m0/s1
AuxInfo	1/0/N:16,17,18,19,20,21,22,23,7,24,8,25,9,2,1,13,26,14,3,10,11,12,4,6,5,15,28,27/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;d7;w8;w9;s4;s13;s14;s10;s10;s11;s12;s15;s7;s8;s9;s11s21;s12s22;s15s23;s5s15;s6;s1;s2;s3;s7;s8;s9;s13;s13;s14;s14;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;s26;s26;s28;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;3.9836,-6.1245,0;5.5764,-2.8898,0;7.1691,.3449,0;4.3237,-7.0648,0;5.9165,-3.8302,0;7.5093,-.5955,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3082,-7.2404,0;3.6794,-7.8296,0;6.901,-4.0058,0;8.4937,-.7711,0;3.8219,1.9422,0;4.6279,-5.3597,0;6.2207,-2.125,0;6.1847,.5205,0;5.2722,-4.5949,0;6.865,-1.3603,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.4914,-6.0366,0;5.0841,-2.802,0;7.4913,.7273,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.396,-6.7482,0;5.2204,-7.7327,0;5.8004,-7.3282,0;4.0618,-8.1517,0;3.297,-7.5074,0;3.3573,-8.212,0;6.9888,-3.5135,0;6.8132,-4.498,0;7.3932,-4.0936,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;4.2455,-5.0375,0;5.0103,-5.6818,0;6.603,-2.4472,0;5.8383,-1.8029,0;6.0969,.0283,0;6.2725,1.0127,0;5.6546,-4.9171,0;4.8898,-4.2728,0;7.2474,-1.6824,0;6.4826,-1.0381,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;
Duplicates	DB12647_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12647_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12647_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12647_s0.sdf