CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48477_s0_p7 (14004)

Formula C₂₇H₂₃Cl₄N₂O₂

MW 549.3

InChIKey NSZLNWDQQOHFKP-COKZPAIBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.97

logP 6.3144

PSA 43.63

MR 146.146

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.99962

PM7_Total_Energy_ev -5650.12927

PM7_Electronic_Energy_ev -50559.37124

PM7_Dipole_Debye 18.1909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.357

PM7_LUMO_Energy_ev -4.489

PM7_COSMO_Area_square_ang 492.39

PM7_COSMO_Volue_cubic_ang 618.6

PM7_Electron_Affinity_ev 4.489

PM7_Ionization_Energy_ev 11.357

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -7.923

PM7_Electronigativity_ev 7.923

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 9.14005955154339

OPENEYE_Name (~{S})-(2,6-dichlorophenyl)methyl-[(1~{S})-1-[[2-(2,6-dichlorophenyl)-6-quinolyl]methyl]-2-methoxy-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)[NH+](C)Cc4c(cccc4Cl)Cl)Cl

Canonical_SMILES COC(=O)[C@@H]([N@H+](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/p+1/fC27H23Cl4N2O2/h33H/q+1

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/p+1/t25-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClClClClHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:6.0909,2.4978,0;-6.057,-3.5192,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.1873,-4.0129,0;-6.0614,-2.514,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-4.3265,-2.5063,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.322,-3.5115,0;-5.1962,-2.0025,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.0946,-2.3691,0;-2.2344,1.5948,0;-.8653,-.5013,0;-3.4612,-2.0051,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.2319,-.1387,0;-1.7331,.7295,0;3.4918,3.0053,0;5.2174,-.013,0;-3.4545,-4.009,0;-5.2006,-1.0025,0;6.5241,2.7474,0;-6.4885,-3.7717,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.1851,-4.5129,0;-6.4963,-2.2672,0;3.9121,-.2597,0;.8712,-.9993,0;-2.5272,-2.6197,0;-1.662,-2.1185,0;-1.844,-2.8017,0;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;

Duplicates ChEBI48477_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p7.sdf

Formula	C₂₇H₂₃Cl₄N₂O₂
MW	549.3
InChIKey	NSZLNWDQQOHFKP-COKZPAIBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.97
logP	6.3144
PSA	43.63
MR	146.146
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.99962
PM7_Total_Energy_ev	-5650.12927
PM7_Electronic_Energy_ev	-50559.37124
PM7_Dipole_Debye	18.1909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.357
PM7_LUMO_Energy_ev	-4.489
PM7_COSMO_Area_square_ang	492.39
PM7_COSMO_Volue_cubic_ang	618.6
PM7_Electron_Affinity_ev	4.489
PM7_Ionization_Energy_ev	11.357
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-7.923
PM7_Electronigativity_ev	7.923
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	9.14005955154339
OPENEYE_Name	(~{S})-(2,6-dichlorophenyl)methyl-[(1~{S})-1-[[2-(2,6-dichlorophenyl)-6-quinolyl]methyl]-2-methoxy-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)[NH+](C)Cc4c(cccc4Cl)Cl)Cl
Canonical_SMILES	COC(=O)[C@@H]([N@H+](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/p+1/fC27H23Cl4N2O2/h33H/q+1
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/p+1/t25-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClClClClHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:6.0909,2.4978,0;-6.057,-3.5192,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.1873,-4.0129,0;-6.0614,-2.514,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;-4.3265,-2.5063,0;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.322,-3.5115,0;-5.1962,-2.0025,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.0946,-2.3691,0;-2.2344,1.5948,0;-.8653,-.5013,0;-3.4612,-2.0051,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.2319,-.1387,0;-1.7331,.7295,0;3.4918,3.0053,0;5.2174,-.013,0;-3.4545,-4.009,0;-5.2006,-1.0025,0;6.5241,2.7474,0;-6.4885,-3.7717,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.1851,-4.5129,0;-6.4963,-2.2672,0;3.9121,-.2597,0;.8712,-.9993,0;-2.5272,-2.6197,0;-1.662,-2.1185,0;-1.844,-2.8017,0;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;
Duplicates	ChEBI48477_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48477_s0_p7.sdf