CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48475_s0_p7 (14002)

Formula C₂₆H₂₁Cl₄N₂O₂

MW 535.28

InChIKey PWAIQNUMCYWKDB-HYTWRLJMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.59

logP 6.3631

PSA 55.8

MR 141.244

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.89778

PM7_Total_Energy_ev -5500.64799

PM7_Electronic_Energy_ev -49518.68462

PM7_Dipole_Debye 11.51204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.679

PM7_LUMO_Energy_ev -4.346

PM7_COSMO_Area_square_ang 466.14

PM7_COSMO_Volue_cubic_ang 600.64

PM7_Electron_Affinity_ev 4.346

PM7_Ionization_Energy_ev 11.679

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -8.0125

PM7_Electronigativity_ev 8.0125

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 8.754964714305196

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

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)[NH2+]Cc4c(cccc4Cl)Cl)Cl

Canonical_SMILES COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)[NH2+]Cc1c(Cl)cccc1Cl

InChI 1/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3/p+1/fC26H21Cl4N2O2/h31H/q+1

InChI_3D 1S/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:23,2,1,8,9,6,7,4,3,5,10,11,24,25,14,12,15,19,20,17,18,16,21,26,13,22,33,34,31,32,28,27,29,30/E:(4,5)(6,7)(18,19)(20,21)(27,28)(29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClClClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;s4d11;;s5d12;s6d13;d7s13;s8d15;d9s15;s10s13;;;s14;s15;s22s24;s16d21;s25s26;d22;s22s23;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s28;s28;/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;-2.2344,1.5948,0;-.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;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;

Duplicates ChEBI48475_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48475_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48475_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48475_s0_p7.sdf

Formula	C₂₆H₂₁Cl₄N₂O₂
MW	535.28
InChIKey	PWAIQNUMCYWKDB-HYTWRLJMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.59
logP	6.3631
PSA	55.8
MR	141.244
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.89778
PM7_Total_Energy_ev	-5500.64799
PM7_Electronic_Energy_ev	-49518.68462
PM7_Dipole_Debye	11.51204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.679
PM7_LUMO_Energy_ev	-4.346
PM7_COSMO_Area_square_ang	466.14
PM7_COSMO_Volue_cubic_ang	600.64
PM7_Electron_Affinity_ev	4.346
PM7_Ionization_Energy_ev	11.679
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-8.0125
PM7_Electronigativity_ev	8.0125
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	8.754964714305196
OPENEYE_Name	(2,6-dichlorophenyl)methyl-[(1~{S})-1-[[2-(2,6-dichlorophenyl)-6-quinolyl]methyl]-2-methoxy-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)[NH2+]Cc4c(cccc4Cl)Cl)Cl
Canonical_SMILES	COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)[NH2+]Cc1c(Cl)cccc1Cl
InChI	1/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3/p+1/fC26H21Cl4N2O2/h31H/q+1
InChI_3D	1S/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:23,2,1,8,9,6,7,4,3,5,10,11,24,25,14,12,15,19,20,17,18,16,21,26,13,22,33,34,31,32,28,27,29,30/E:(4,5)(6,7)(18,19)(20,21)(27,28)(29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClClClClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;s4d11;;s5d12;s6d13;d7s13;s8d15;d9s15;s10s13;;;s14;s15;s22s24;s16d21;s25s26;d22;s22s23;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s28;s28;/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;-2.2344,1.5948,0;-.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;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7118,-1.5724,0;-3.2105,-2.4377,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;
Duplicates	ChEBI48475_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48475_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48475_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48475_s0_p7.sdf