CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48463_s0 (13997)

Formula C₂₈H₂₃Cl₂NO₅

MW 524.4

InChIKey FAMJWPBIAKZQIJ-PINXXQJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 6.6474

PSA 84.86

MR 141.257

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.10203

PM7_Total_Energy_ev -5945.54306

PM7_Electronic_Energy_ev -54253.19165

PM7_Dipole_Debye 5.83047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 470.79

PM7_COSMO_Volue_cubic_ang 605.31

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.972933186299948

OPENEYE_Name (2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]propanoic acid

SMILES c1cc(c(c(c1)OC)c2ccc3cc(ccc3c2)CC(C(=O)O)NC(=O)c4c(cccc4Cl)Cl)OC

Canonical_SMILES COc1cccc(c1c1ccc2c(c1)ccc(c2)C[C@@H](C(=O)O)NC(=O)c1c(Cl)cccc1Cl)OC

InChI 1/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)/t22-/m0/s1

AuxInfo 1/1/N:25,26,2,1,9,10,7,8,6,4,3,5,12,27,11,18,14,13,15,21,22,28,19,20,16,17,23,24,35,36,29,30,31,32,33,34/E:(1,2)(5,6)(7,8)(20,21)(23,24)(29,30)(33,34)(35,36)/F:25,26,2,1,9,10,7,8,6,4,3,5,12,27,11,18,14,13,15,21,22,28,19,20,16,17,23,24,35,36,29,30,32,31,33,34/E:(1,2)(5,6)(7,8)(20,21)(23,24)(29,30)(35,36)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;;;s4s11;s3s12d13;s5d11;s15;;s6d12;s7d16;d8s16;s9d17;d10s17;s17;;;;s18;s24s27;s23s28;d23;d24;s24;s19s25;s20s26;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s32;/rC:-2.6049,-1.4985,0;8.6685,5.0196,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-2.6004,-.4985,0;-1.7351,-2.0025,0;7.7994,5.5143,0;8.6718,4.0144,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;6.9368,4.0088,0;3.4735,1.0079,0;-1.7351,.0027,0;-.8609,-1.5064,0;6.9336,5.014,0;7.8059,3.5039,0;6.0709,3.5086,0;5.7055,1.1425,0;-2.601,1.5028,0;.0028,-3.0077,0;4.3394,1.5081,0;5.2053,2.0084,0;6.0712,2.5086,0;5.2047,4.0084,0;5.2057,.2763,0;6.7055,1.1427,0;-1.735,1.0027,0;.0043,-2.0077,0;6.0666,5.5125,0;7.8091,2.5039,0;-3.0386,-1.7472,0;9.1004,5.2716,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.0331,-.2478,0;-1.7374,-2.5025,0;7.7978,6.0143,0;9.1063,3.7671,0;.8677,-.9978,0;2.5999,2.0124,0;-2.851,1.0698,0;-2.3509,1.9358,0;-3.034,1.7528,0;-.4972,-3.0069,0;.5028,-3.0085,0;.002,-3.5077,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;6.5043,2.2587,0;6.9556,.7098,0;

Duplicates ChEBI48463_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48463_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48463_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48463_s0.sdf

Formula	C₂₈H₂₃Cl₂NO₅
MW	524.4
InChIKey	FAMJWPBIAKZQIJ-PINXXQJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	6.6474
PSA	84.86
MR	141.257
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.10203
PM7_Total_Energy_ev	-5945.54306
PM7_Electronic_Energy_ev	-54253.19165
PM7_Dipole_Debye	5.83047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	470.79
PM7_COSMO_Volue_cubic_ang	605.31
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.972933186299948
OPENEYE_Name	(2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]propanoic acid
SMILES	c1cc(c(c(c1)OC)c2ccc3cc(ccc3c2)CC(C(=O)O)NC(=O)c4c(cccc4Cl)Cl)OC
Canonical_SMILES	COc1cccc(c1c1ccc2c(c1)ccc(c2)C[C@@H](C(=O)O)NC(=O)c1c(Cl)cccc1Cl)OC
InChI	1/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)/t22-/m0/s1
AuxInfo	1/1/N:25,26,2,1,9,10,7,8,6,4,3,5,12,27,11,18,14,13,15,21,22,28,19,20,16,17,23,24,35,36,29,30,31,32,33,34/E:(1,2)(5,6)(7,8)(20,21)(23,24)(29,30)(33,34)(35,36)/F:25,26,2,1,9,10,7,8,6,4,3,5,12,27,11,18,14,13,15,21,22,28,19,20,16,17,23,24,35,36,29,30,32,31,33,34/E:(1,2)(5,6)(7,8)(20,21)(23,24)(29,30)(35,36)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;;;s4s11;s3s12d13;s5d11;s15;;s6d12;s7d16;d8s16;s9d17;d10s17;s17;;;;s18;s24s27;s23s28;d23;d24;s24;s19s25;s20s26;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s32;/rC:-2.6049,-1.4985,0;8.6685,5.0196,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-2.6004,-.4985,0;-1.7351,-2.0025,0;7.7994,5.5143,0;8.6718,4.0144,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;6.9368,4.0088,0;3.4735,1.0079,0;-1.7351,.0027,0;-.8609,-1.5064,0;6.9336,5.014,0;7.8059,3.5039,0;6.0709,3.5086,0;5.7055,1.1425,0;-2.601,1.5028,0;.0028,-3.0077,0;4.3394,1.5081,0;5.2053,2.0084,0;6.0712,2.5086,0;5.2047,4.0084,0;5.2057,.2763,0;6.7055,1.1427,0;-1.735,1.0027,0;.0043,-2.0077,0;6.0666,5.5125,0;7.8091,2.5039,0;-3.0386,-1.7472,0;9.1004,5.2716,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-3.0331,-.2478,0;-1.7374,-2.5025,0;7.7978,6.0143,0;9.1063,3.7671,0;.8677,-.9978,0;2.5999,2.0124,0;-2.851,1.0698,0;-2.3509,1.9358,0;-3.034,1.7528,0;-.4972,-3.0069,0;.5028,-3.0085,0;.002,-3.5077,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;6.5043,2.2587,0;6.9556,.7098,0;
Duplicates	ChEBI48463_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48463_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48463_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48463_s0.sdf