CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106896 (7320)

Formula C₂₅H₃₀O₂

MW 362.51

InChIKey IQIDRTFMVGFIEL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 6.5

logP 6.1221

PSA 37.3

MR 111.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.01891

PM7_Total_Energy_ev -4066.70004

PM7_Electronic_Energy_ev -36243.45462

PM7_Dipole_Debye 2.98801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 390.89

PM7_COSMO_Volue_cubic_ang 483

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.7370634934863154

OPENEYE_Name 4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C2(CC2)c3cc4c(cc3C)C(CCC4(C)C)(C)C

Canonical_SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C25H30O2/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(12-13-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H30O2/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(12-13-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)

AuxInfo 1/1/N:21,24,25,22,23,1,2,3,4,17,16,14,15,6,5,12,7,8,10,11,9,13,20,19,18,26,27/E:(2,3)(4,5)(6,7)(8,9)(12,13)(26,27)/F:21,24,25,22,23,1,2,3,4,17,16,14,15,6,5,12,7,8,10,11,9,13,20,19,18,27,26/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s7;;s14;;s16;s8s10s14s15;s9s16;s11s17;s12;s19;s19;s20;s20;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:.4188,-3.6452,0;-1.2112,-4.2398,0;.0743,-2.7009,0;-1.5556,-3.2954,0;.8679,-.4978,0;.8679,1.5135,0;-.2257,-4.4099,0;-.9146,-2.5212,0;1.7371,0,0;;1.7358,1.0057,0;0,1.0057,0;.117,-5.3493,0;-2.501,-1.0511,0;-2.1599,-.111,0;3.4748,.0022,0;3.4735,1.0079,0;-1.5143,-.8772,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;1.1019,-5.5223,0;-.5253,-6.1158,0;.9111,-3.7324,0;-1.5317,-4.6235,0;.3966,-2.3186,0;-2.0483,-3.2104,0;.8677,-.9978,0;.8679,2.0135,0;-2.9934,-.9646,0;-2.5008,-1.5511,0;-1.8392,.2725,0;-2.5933,.1383,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;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;-.3539,-6.5855,0;

Duplicates CHEMBL106896

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106896.sdf

Formula	C₂₅H₃₀O₂
MW	362.51
InChIKey	IQIDRTFMVGFIEL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	6.5
logP	6.1221
PSA	37.3
MR	111.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.01891
PM7_Total_Energy_ev	-4066.70004
PM7_Electronic_Energy_ev	-36243.45462
PM7_Dipole_Debye	2.98801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	390.89
PM7_COSMO_Volue_cubic_ang	483
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.7370634934863154
OPENEYE_Name	4-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C2(CC2)c3cc4c(cc3C)C(CCC4(C)C)(C)C
Canonical_SMILES	Cc1cc2c(cc1C1(CC1)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C25H30O2/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(12-13-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H30O2/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(12-13-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)
AuxInfo	1/1/N:21,24,25,22,23,1,2,3,4,17,16,14,15,6,5,12,7,8,10,11,9,13,20,19,18,26,27/E:(2,3)(4,5)(6,7)(8,9)(12,13)(26,27)/F:21,24,25,22,23,1,2,3,4,17,16,14,15,6,5,12,7,8,10,11,9,13,20,19,18,27,26/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s7;;s14;;s16;s8s10s14s15;s9s16;s11s17;s12;s19;s19;s20;s20;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:.4188,-3.6452,0;-1.2112,-4.2398,0;.0743,-2.7009,0;-1.5556,-3.2954,0;.8679,-.4978,0;.8679,1.5135,0;-.2257,-4.4099,0;-.9146,-2.5212,0;1.7371,0,0;;1.7358,1.0057,0;0,1.0057,0;.117,-5.3493,0;-2.501,-1.0511,0;-2.1599,-.111,0;3.4748,.0022,0;3.4735,1.0079,0;-1.5143,-.8772,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;1.1019,-5.5223,0;-.5253,-6.1158,0;.9111,-3.7324,0;-1.5317,-4.6235,0;.3966,-2.3186,0;-2.0483,-3.2104,0;.8677,-.9978,0;.8679,2.0135,0;-2.9934,-.9646,0;-2.5008,-1.5511,0;-1.8392,.2725,0;-2.5933,.1383,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.6187,1.9369,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.64,-1.6483,0;1.5781,-.9439,0;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;-.3539,-6.5855,0;
Duplicates	CHEMBL106896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106896.sdf