CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104492 (4675)

Formula C₂₃H₂₂O₂

MW 330.43

InChIKey JSONZTQVAAXXKF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

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 6.11

logP 6.0918

PSA 37.3

MR 104.939

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.77983

PM7_Total_Energy_ev -3710.90686

PM7_Electronic_Energy_ev -28014.32696

PM7_Dipole_Debye 3.46778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 378.28

PM7_COSMO_Volue_cubic_ang 420.4

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 7.061

PM7_Global_Hardness_ev 3.5305

PM7_Global_Softness_ev 0.283245999150262

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.882625

PM7_Electrophilicity_ev 3.1065248902421754

OPENEYE_Name 4-[(~{E})-2-(7-isopropyl-1-methyl-azulen-4-yl)vinyl]benzoic acid

SMILES c1cc(ccc1C=Cc2ccc(cc-3c(ccc23)C)C(C)C)C(=O)O

Canonical_SMILES CC(c1ccc(c2c(c1)c(C)cc2)/C=C/c1ccc(cc1)C(=O)O)C

InChI 1/C23H22O2/c1-15(2)20-12-11-18(21-13-4-16(3)22(21)14-20)8-5-17-6-9-19(10-7-17)23(24)25/h4-15H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H22O2/c1-15(2)20-12-11-18(21-13-4-16(3)22(21)14-20)8-5-17-6-9-19(10-7-17)23(24)25/h4-15H,1-3H3,(H,24,25)/b8-5+

AuxInfo 1/1/N:21,22,20,9,17,1,2,18,3,4,8,10,7,11,23,16,5,14,6,15,12,13,19,24,25/E:(1,2)(6,7)(9,10)(24,25)/F:21,22,20,9,17,1,2,18,3,4,8,10,7,11,23,16,5,14,6,15,12,13,19,25,24/E:(1,2)(6,7)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;;s7;s11s12;s8d12;s10d11;s9d13;s5;s14w17;s6;s16;;;s15s21s22;d19;s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;/rC:.4033,-4.4339,0;2.0933,-4.041,0;.631,-5.413,0;2.3209,-5.0201,0;1.1357,-3.7529,0;1.5909,-5.711,0;3.15,-.8066,0;.434,-.9043,0;3.7428,.0008,0;;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;1.4131,-1.1217,0;.4318,.9084,0;3.1582,.8139,0;.9092,-2.7788,0;1.6395,-2.0957,0;1.8173,-6.6851,0;3.4718,1.7634,0;.1153,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;2.7741,-6.976,0;1.087,-7.3682,0;-.0748,-4.2877,0;2.4579,-3.6989,0;.2648,-5.7534,0;2.7997,-5.1641,0;3.3021,-1.2829,0;.1231,-1.2959,0;4.2428,-.0017,0;-.5,-.0009,0;1.5227,1.6222,0;.4308,-2.6334,0;2.1179,-2.2412,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;.4284,2.5092,0;-.1979,3.2887,0;.505,3.2121,0;-.9009,3.3653,0;-1.6804,2.739,0;-1.6038,3.4419,0;-1.0541,1.9594,0;1.2002,-7.8552,0;

Duplicates CHEMBL104492

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104492.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104492.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104492.sdf

Formula	C₂₃H₂₂O₂
MW	330.43
InChIKey	JSONZTQVAAXXKF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
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	6.11
logP	6.0918
PSA	37.3
MR	104.939
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.77983
PM7_Total_Energy_ev	-3710.90686
PM7_Electronic_Energy_ev	-28014.32696
PM7_Dipole_Debye	3.46778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	378.28
PM7_COSMO_Volue_cubic_ang	420.4
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	7.061
PM7_Global_Hardness_ev	3.5305
PM7_Global_Softness_ev	0.283245999150262
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.882625
PM7_Electrophilicity_ev	3.1065248902421754
OPENEYE_Name	4-[(~{E})-2-(7-isopropyl-1-methyl-azulen-4-yl)vinyl]benzoic acid
SMILES	c1cc(ccc1C=Cc2ccc(cc-3c(ccc23)C)C(C)C)C(=O)O
Canonical_SMILES	CC(c1ccc(c2c(c1)c(C)cc2)/C=C/c1ccc(cc1)C(=O)O)C
InChI	1/C23H22O2/c1-15(2)20-12-11-18(21-13-4-16(3)22(21)14-20)8-5-17-6-9-19(10-7-17)23(24)25/h4-15H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H22O2/c1-15(2)20-12-11-18(21-13-4-16(3)22(21)14-20)8-5-17-6-9-19(10-7-17)23(24)25/h4-15H,1-3H3,(H,24,25)/b8-5+
AuxInfo	1/1/N:21,22,20,9,17,1,2,18,3,4,8,10,7,11,23,16,5,14,6,15,12,13,19,24,25/E:(1,2)(6,7)(9,10)(24,25)/F:21,22,20,9,17,1,2,18,3,4,8,10,7,11,23,16,5,14,6,15,12,13,19,25,24/E:(1,2)(6,7)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;;s7;s11s12;s8d12;s10d11;s9d13;s5;s14w17;s6;s16;;;s15s21s22;d19;s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;/rC:.4033,-4.4339,0;2.0933,-4.041,0;.631,-5.413,0;2.3209,-5.0201,0;1.1357,-3.7529,0;1.5909,-5.711,0;3.15,-.8066,0;.434,-.9043,0;3.7428,.0008,0;;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;1.4131,-1.1217,0;.4318,.9084,0;3.1582,.8139,0;.9092,-2.7788,0;1.6395,-2.0957,0;1.8173,-6.6851,0;3.4718,1.7634,0;.1153,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;2.7741,-6.976,0;1.087,-7.3682,0;-.0748,-4.2877,0;2.4579,-3.6989,0;.2648,-5.7534,0;2.7997,-5.1641,0;3.3021,-1.2829,0;.1231,-1.2959,0;4.2428,-.0017,0;-.5,-.0009,0;1.5227,1.6222,0;.4308,-2.6334,0;2.1179,-2.2412,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;.4284,2.5092,0;-.1979,3.2887,0;.505,3.2121,0;-.9009,3.3653,0;-1.6804,2.739,0;-1.6038,3.4419,0;-1.0541,1.9594,0;1.2002,-7.8552,0;
Duplicates	CHEMBL104492
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104492.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104492.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104492.sdf