CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103394 (3501)

Formula C₂₉H₂₅Cl₂NO₄

MW 522.43

InChIKey OVSBOEANUMPMRJ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.83

logP 8.5278

PSA 72.56

MR 144.813

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.67224

PM7_Total_Energy_ev -5798.80616

PM7_Electronic_Energy_ev -51075.56442

PM7_Dipole_Debye 3.45613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 503.18

PM7_COSMO_Volue_cubic_ang 603.62

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.852947263184204

OPENEYE_Name 3-[(~{E})-2-[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-methyl-phenyl]vinyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2C)OCc3c(noc3C(C)C)c4c(cccc4Cl)Cl

Canonical_SMILES Cc1cc(ccc1/C=C/c1cccc(c1)C(=O)O)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C

InChI 1/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b11-10+

AuxInfo 1/1/N:26,27,25,1,2,3,4,7,8,22,23,5,6,10,9,28,29,15,12,14,13,17,16,18,19,11,20,21,24,35,36,30,31,33,34,32/E:(1,2)(8,9)(24,25)(30,31)(33,34)/F:26,27,25,1,2,3,4,7,8,22,23,5,6,10,9,28,29,15,12,14,13,17,16,18,19,11,20,21,24,35,36,30,33,31,34,32/E:(1,2)(8,9)(24,25)(30,31)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;;;;s3d9;d4s9;s5;s10d14;;s6d10;s7d11;d8s11;s11s16;d16;s12;s14w22;s13;s15;;;s16;s21s26s27;d20;d24;s21s30;s24;s17s28;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;/rC:-7.9663,.8515,0;3.2123,-3.0354,0;-6.9724,.7414,0;-8.5594,.0399,0;-3.5847,-.4879,0;-2.5851,-.5943,0;3.6148,-2.1199,0;2.2128,-3.1422,0;-7.1586,-.9837,0;-2.7687,-2.3196,0;2.0284,-1.417,0;-6.5655,-.1721,0;-8.1585,-.8818,0;-4.1712,-1.2979,0;-3.7683,-2.2132,0;;-2.1721,-1.5107,0;3.0279,-1.3102,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-5.5711,-.278,0;-5.1656,-1.1921,0;-8.7486,-1.6892,0;-4.3583,-3.0206,0;-.9491,2.2116,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.3133,.9518,0;-8.3443,-2.6039,0;.5008,1.5426,0;-9.7428,-1.5819,0;-1.1777,-1.6165,0;3.4344,-.3965,0;.6214,-2.4398,0;-8.1678,1.3092,0;3.5075,-3.4389,0;-6.6774,1.1451,0;-9.0564,.0951,0;-3.7881,-.0312,0;-2.2919,-.1893,0;4.112,-2.0668,0;2.0116,-3.5999,0;-6.9551,-1.4405,0;-2.5673,-2.7772,0;-5.2767,.1261,0;-5.46,-1.5962,0;-3.9546,-3.3156,0;-4.762,-2.7255,0;-4.6533,-3.4243,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-10.0378,-1.9856,0;

Duplicates CHEMBL103394

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103394.sdf

Formula	C₂₉H₂₅Cl₂NO₄
MW	522.43
InChIKey	OVSBOEANUMPMRJ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.83
logP	8.5278
PSA	72.56
MR	144.813
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.67224
PM7_Total_Energy_ev	-5798.80616
PM7_Electronic_Energy_ev	-51075.56442
PM7_Dipole_Debye	3.45613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	503.18
PM7_COSMO_Volue_cubic_ang	603.62
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.852947263184204
OPENEYE_Name	3-[(~{E})-2-[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-methyl-phenyl]vinyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2C)OCc3c(noc3C(C)C)c4c(cccc4Cl)Cl
Canonical_SMILES	Cc1cc(ccc1/C=C/c1cccc(c1)C(=O)O)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C
InChI	1/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H25Cl2NO4/c1-17(2)28-23(27(32-36-28)26-24(30)8-5-9-25(26)31)16-35-22-13-12-20(18(3)14-22)11-10-19-6-4-7-21(15-19)29(33)34/h4-15,17H,16H2,1-3H3,(H,33,34)/b11-10+
AuxInfo	1/1/N:26,27,25,1,2,3,4,7,8,22,23,5,6,10,9,28,29,15,12,14,13,17,16,18,19,11,20,21,24,35,36,30,31,33,34,32/E:(1,2)(8,9)(24,25)(30,31)(33,34)/F:26,27,25,1,2,3,4,7,8,22,23,5,6,10,9,28,29,15,12,14,13,17,16,18,19,11,20,21,24,35,36,30,33,31,34,32/E:(1,2)(8,9)(24,25)(30,31)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;;;;s3d9;d4s9;s5;s10d14;;s6d10;s7d11;d8s11;s11s16;d16;s12;s14w22;s13;s15;;;s16;s21s26s27;d20;d24;s21s30;s24;s17s28;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;/rC:-7.9663,.8515,0;3.2123,-3.0354,0;-6.9724,.7414,0;-8.5594,.0399,0;-3.5847,-.4879,0;-2.5851,-.5943,0;3.6148,-2.1199,0;2.2128,-3.1422,0;-7.1586,-.9837,0;-2.7687,-2.3196,0;2.0284,-1.417,0;-6.5655,-.1721,0;-8.1585,-.8818,0;-4.1712,-1.2979,0;-3.7683,-2.2132,0;;-2.1721,-1.5107,0;3.0279,-1.3102,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-5.5711,-.278,0;-5.1656,-1.1921,0;-8.7486,-1.6892,0;-4.3583,-3.0206,0;-.9491,2.2116,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.3133,.9518,0;-8.3443,-2.6039,0;.5008,1.5426,0;-9.7428,-1.5819,0;-1.1777,-1.6165,0;3.4344,-.3965,0;.6214,-2.4398,0;-8.1678,1.3092,0;3.5075,-3.4389,0;-6.6774,1.1451,0;-9.0564,.0951,0;-3.7881,-.0312,0;-2.2919,-.1893,0;4.112,-2.0668,0;2.0116,-3.5999,0;-6.9551,-1.4405,0;-2.5673,-2.7772,0;-5.2767,.1261,0;-5.46,-1.5962,0;-3.9546,-3.3156,0;-4.762,-2.7255,0;-4.6533,-3.4243,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-10.0378,-1.9856,0;
Duplicates	CHEMBL103394
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103394.sdf