CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48477_s0_p0 (14003)

Formula C₂₇H₂₂Cl₄N₂O₂

MW 548.3

InChIKey NSZLNWDQQOHFKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.97

logP 7.7315

PSA 42.43

MR 144.888

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.94666

PM7_Total_Energy_ev -5642.97712

PM7_Electronic_Energy_ev -50033.49419

PM7_Dipole_Debye 2.77189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 490.88

PM7_COSMO_Volue_cubic_ang 613.91

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.258760373959498

OPENEYE_Name methyl (2~{S})-2-[(2,6-dichlorophenyl)methyl-methyl-amino]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)N(C)Cc4c(cccc4Cl)Cl)Cl

Canonical_SMILES COC(=O)[C@@H](N(Cc1c(Cl)cccc1Cl)C)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl

InChI 1/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3

InChI_3D 1S/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3/t25-/m0/s1

AuxInfo 1/0/N:23,24,2,1,8,9,6,7,4,3,5,10,11,25,26,14,12,15,19,20,17,18,16,21,27,13,22,34,35,32,33,28,29,30,31/E:(5,6)(7,8)(19,20)(21,22)(28,29)(30,31)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;s4d11;;s5d12;s6d13;d7s13;s8d15;d9s15;s10s13;;;;s14;s15;s22s25;s16d21;s23s26s27;d22;s22s24;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:6.0909,2.4978,0;-2.58,-6.2589,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-1.7176,-5.7526,0;-3.4527,-5.7602,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-2.5918,-4.2538,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-1.7191,-4.7526,0;-3.4631,-4.7551,0;3.4848,1.0014,0;-1.2293,-1.8678,0;-3.4626,-1.0051,0;.272,-2.7317,0;-.8653,-.5013,0;-2.5944,-2.5038,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-1.728,-2.7346,0;-.2293,-1.8664,0;3.4918,3.0053,0;5.2174,-.013,0;-.8546,-4.25,0;-4.3313,-4.2589,0;6.5241,2.7474,0;-2.577,-6.7589,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-1.2835,-6.0007,0;-3.8839,-6.0134,0;3.9121,-.2597,0;.8712,-.9993,0;-3.712,-1.4385,0;-3.2133,-.5717,0;-3.896,-.7557,0;.7046,-2.481,0;-.1607,-2.9823,0;.5226,-3.1643,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.0944,-2.5031,0;-3.0944,-2.5045,0;-1.9812,-.5699,0;

Duplicates ChEBI48477_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p0.sdf

Formula	C₂₇H₂₂Cl₄N₂O₂
MW	548.3
InChIKey	NSZLNWDQQOHFKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.97
logP	7.7315
PSA	42.43
MR	144.888
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.94666
PM7_Total_Energy_ev	-5642.97712
PM7_Electronic_Energy_ev	-50033.49419
PM7_Dipole_Debye	2.77189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	490.88
PM7_COSMO_Volue_cubic_ang	613.91
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.258760373959498
OPENEYE_Name	methyl (2~{S})-2-[(2,6-dichlorophenyl)methyl-methyl-amino]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)N(C)Cc4c(cccc4Cl)Cl)Cl
Canonical_SMILES	COC(=O)[C@@H](N(Cc1c(Cl)cccc1Cl)C)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl
InChI	1/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3
InChI_3D	1S/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3/t25-/m0/s1
AuxInfo	1/0/N:23,24,2,1,8,9,6,7,4,3,5,10,11,25,26,14,12,15,19,20,17,18,16,21,27,13,22,34,35,32,33,28,29,30,31/E:(5,6)(7,8)(19,20)(21,22)(28,29)(30,31)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;s4d11;;s5d12;s6d13;d7s13;s8d15;d9s15;s10s13;;;;s14;s15;s22s25;s16d21;s23s26s27;d22;s22s24;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:6.0909,2.4978,0;-2.58,-6.2589,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-1.7176,-5.7526,0;-3.4527,-5.7602,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-2.5918,-4.2538,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-1.7191,-4.7526,0;-3.4631,-4.7551,0;3.4848,1.0014,0;-1.2293,-1.8678,0;-3.4626,-1.0051,0;.272,-2.7317,0;-.8653,-.5013,0;-2.5944,-2.5038,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-1.728,-2.7346,0;-.2293,-1.8664,0;3.4918,3.0053,0;5.2174,-.013,0;-.8546,-4.25,0;-4.3313,-4.2589,0;6.5241,2.7474,0;-2.577,-6.7589,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-1.2835,-6.0007,0;-3.8839,-6.0134,0;3.9121,-.2597,0;.8712,-.9993,0;-3.712,-1.4385,0;-3.2133,-.5717,0;-3.896,-.7557,0;.7046,-2.481,0;-.1607,-2.9823,0;.5226,-3.1643,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.0944,-2.5031,0;-3.0944,-2.5045,0;-1.9812,-.5699,0;
Duplicates	ChEBI48477_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p0.sdf