CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11806 (9522)

Formula C₂₄H₃₂O₂

MW 352.52

InChIKey BOOOLEGQBVUTKC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 5.9003

PSA 37.3

MR 109.69

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.80618

PM7_Total_Energy_ev -3970.61841

PM7_Electronic_Energy_ev -35683.40395

PM7_Dipole_Debye 3.29141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 382.06

PM7_COSMO_Volue_cubic_ang 486.8

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.7703529411764705

OPENEYE_Name (2~{E},4~{E})-3-methyl-5-[(1~{S},2~{S})-2-methyl-2-(1,1,4,4-tetramethyltetralin-6-yl)cyclopropyl]penta-2,4-dienoic acid

SMILES c1cc2c(cc1C3(CC3C=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C

Canonical_SMILES OC(=O)/C=C(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)C

InChI 1/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1

AuxInfo 1/1/N:19,21,22,23,24,20,7,9,1,2,12,13,8,3,14,10,4,15,5,6,11,17,18,16,25,26/E:(2,3)(4,5)(25,26)/F:19,21,22,23,24,20,7,9,1,2,12,13,8,3,14,10,4,15,5,6,11,17,18,16,26,25/E:(2,3)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;s7w8;s8;;s12;;s9s14;s4s14s15;s5s12;s6s13;s10;s16;s17;s17;s18;s18;d11;s11;s1;s2;s3;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-3.8935,1.8904,0;-4.7622,3.3889,0;-3.0265,1.392,0;-3.8953,2.8904,0;-5.6273,2.8873,0;3.4748,.0022,0;3.4735,1.0079,0;-.5282,2.4459,0;-1.5126,2.2697,0;-.8675,1.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.0302,3.392,0;-1.5086,.7358,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-5.6255,1.8873,0;-6.4942,3.3857,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-4.326,1.6397,0;-4.7631,3.8889,0;-3.0256,.892,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.5297,2.9459,0;-.0355,2.3607,0;-1.6846,2.7392,0;-3.2809,3.8246,0;-2.7794,2.9594,0;-2.5976,3.6428,0;-1.8923,1.0563,0;-1.1249,.4152,0;-1.8292,.352,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-6.9268,3.135,0;

Duplicates DB11806

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11806.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11806.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11806.sdf

Formula	C₂₄H₃₂O₂
MW	352.52
InChIKey	BOOOLEGQBVUTKC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	5.9003
PSA	37.3
MR	109.69
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.80618
PM7_Total_Energy_ev	-3970.61841
PM7_Electronic_Energy_ev	-35683.40395
PM7_Dipole_Debye	3.29141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	382.06
PM7_COSMO_Volue_cubic_ang	486.8
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.7703529411764705
OPENEYE_Name	(2~{E},4~{E})-3-methyl-5-[(1~{S},2~{S})-2-methyl-2-(1,1,4,4-tetramethyltetralin-6-yl)cyclopropyl]penta-2,4-dienoic acid
SMILES	c1cc2c(cc1C3(CC3C=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C
Canonical_SMILES	OC(=O)/C=C(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)C
InChI	1/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1
AuxInfo	1/1/N:19,21,22,23,24,20,7,9,1,2,12,13,8,3,14,10,4,15,5,6,11,17,18,16,25,26/E:(2,3)(4,5)(25,26)/F:19,21,22,23,24,20,7,9,1,2,12,13,8,3,14,10,4,15,5,6,11,17,18,16,26,25/E:(2,3)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;s7w8;s8;;s12;;s9s14;s4s14s15;s5s12;s6s13;s10;s16;s17;s17;s18;s18;d11;s11;s1;s2;s3;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-3.8935,1.8904,0;-4.7622,3.3889,0;-3.0265,1.392,0;-3.8953,2.8904,0;-5.6273,2.8873,0;3.4748,.0022,0;3.4735,1.0079,0;-.5282,2.4459,0;-1.5126,2.2697,0;-.8675,1.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.0302,3.392,0;-1.5086,.7358,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-5.6255,1.8873,0;-6.4942,3.3857,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-4.326,1.6397,0;-4.7631,3.8889,0;-3.0256,.892,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-.5297,2.9459,0;-.0355,2.3607,0;-1.6846,2.7392,0;-3.2809,3.8246,0;-2.7794,2.9594,0;-2.5976,3.6428,0;-1.8923,1.0563,0;-1.1249,.4152,0;-1.8292,.352,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-6.9268,3.135,0;
Duplicates	DB11806
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11806.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11806.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11806.sdf