CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16110 (12836)

Formula C₂₄H₂₈O₃

MW 364.48

InChIKey KNQLNDPHLXIOCY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 6.1286

PSA 57.53

MR 110.631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.4778

PM7_Total_Energy_ev -4212.66073

PM7_Electronic_Energy_ev -36699.53441

PM7_Dipole_Debye 3.38871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 381.48

PM7_COSMO_Volue_cubic_ang 477.42

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.7634427478687376

OPENEYE_Name 4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]benzoic acid

SMILES c1cc(ccc1C(=C2CC(CC(C2)(C)C)(C)C)c3ccc(cc3)O)C(=O)O

Canonical_SMILES Oc1ccc(cc1)C(=C1CC(C)(C)CC(C1)(C)C)c1ccc(cc1)C(=O)O

InChI 1/C24H28O3/c1-23(2)13-19(14-24(3,4)15-23)21(17-9-11-20(25)12-10-17)16-5-7-18(8-6-16)22(26)27/h5-12,25H,13-15H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H28O3/c1-23(2)13-19(14-24(3,4)15-23)21(17-9-11-20(25)12-10-17)16-5-7-18(8-6-16)22(26)27/h5-12,25H,13-15H2,1-4H3,(H,26,27)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,16,17,18,9,10,11,13,12,14,15,19,20,26,25,27/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(26,27)/F:21,22,23,24,1,2,3,4,5,6,7,8,16,17,18,9,10,11,13,12,14,15,19,20,26,27,25/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10d13;s11;s13;s13;;s16s18;s17s18;s19;s19;s20;s20;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,-2.1225,0;1.5126,-3.625,0;3.2507,-2.6251,0;2.3832,-4.1276,0;;1.5155,-2.625,0;0,2.0104,0;3.2566,-3.6302,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;-.8631,-3.25,0;-1.7306,-1.7475,0;-2.6071,-3.2552,0;-1.7337,-3.7526,0;-2.6012,-2.2501,0;-.6061,-5.091,0;-2.8532,-5.0976,0;-4.3257,-2.5472,0;-3.1965,-.6044,0;.866,3.5104,0;4.1226,-4.1302,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,-1.6225,0;1.0793,-3.8744,0;3.6829,-2.3738,0;2.3817,-4.6276,0;-.3709,-3.1623,0;-.6917,-3.7197,0;-2.0516,-1.3641,0;-1.4085,-1.3651,0;-2.7772,-3.7254,0;-3.0993,-3.1674,0;-.9885,-5.4131,0;-.284,-5.4734,0;-.2237,-4.7688,0;-2.469,-5.4175,0;-3.2375,-4.7777,0;-3.1731,-5.4819,0;-4.2409,-3.0399,0;-4.4106,-2.0544,0;-4.8185,-2.6321,0;-3.6666,-.7745,0;-2.7263,-.4344,0;-3.3665,-.1343,0;4.5556,-3.8802,0;-.866,4.0104,0;

Duplicates DB16110

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16110.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16110.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16110.sdf

Formula	C₂₄H₂₈O₃
MW	364.48
InChIKey	KNQLNDPHLXIOCY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	6.1286
PSA	57.53
MR	110.631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.4778
PM7_Total_Energy_ev	-4212.66073
PM7_Electronic_Energy_ev	-36699.53441
PM7_Dipole_Debye	3.38871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	381.48
PM7_COSMO_Volue_cubic_ang	477.42
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.7634427478687376
OPENEYE_Name	4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]benzoic acid
SMILES	c1cc(ccc1C(=C2CC(CC(C2)(C)C)(C)C)c3ccc(cc3)O)C(=O)O
Canonical_SMILES	Oc1ccc(cc1)C(=C1CC(C)(C)CC(C1)(C)C)c1ccc(cc1)C(=O)O
InChI	1/C24H28O3/c1-23(2)13-19(14-24(3,4)15-23)21(17-9-11-20(25)12-10-17)16-5-7-18(8-6-16)22(26)27/h5-12,25H,13-15H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H28O3/c1-23(2)13-19(14-24(3,4)15-23)21(17-9-11-20(25)12-10-17)16-5-7-18(8-6-16)22(26)27/h5-12,25H,13-15H2,1-4H3,(H,26,27)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,16,17,18,9,10,11,13,12,14,15,19,20,26,25,27/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(26,27)/F:21,22,23,24,1,2,3,4,5,6,7,8,16,17,18,9,10,11,13,12,14,15,19,20,26,27,25/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10d13;s11;s13;s13;;s16s18;s17s18;s19;s19;s20;s20;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3801,-2.1225,0;1.5126,-3.625,0;3.2507,-2.6251,0;2.3832,-4.1276,0;;1.5155,-2.625,0;0,2.0104,0;3.2566,-3.6302,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;-.8631,-3.25,0;-1.7306,-1.7475,0;-2.6071,-3.2552,0;-1.7337,-3.7526,0;-2.6012,-2.2501,0;-.6061,-5.091,0;-2.8532,-5.0976,0;-4.3257,-2.5472,0;-3.1965,-.6044,0;.866,3.5104,0;4.1226,-4.1302,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,-1.6225,0;1.0793,-3.8744,0;3.6829,-2.3738,0;2.3817,-4.6276,0;-.3709,-3.1623,0;-.6917,-3.7197,0;-2.0516,-1.3641,0;-1.4085,-1.3651,0;-2.7772,-3.7254,0;-3.0993,-3.1674,0;-.9885,-5.4131,0;-.284,-5.4734,0;-.2237,-4.7688,0;-2.469,-5.4175,0;-3.2375,-4.7777,0;-3.1731,-5.4819,0;-4.2409,-3.0399,0;-4.4106,-2.0544,0;-4.8185,-2.6321,0;-3.6666,-.7745,0;-2.7263,-.4344,0;-3.3665,-.1343,0;4.5556,-3.8802,0;-.866,4.0104,0;
Duplicates	DB16110
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16110.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16110.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16110.sdf