CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192616_p7 (106174)

Formula C₂₁H₂₃Cl₂N₂O₂

MW 406.33

InChIKey RDEMCULUELJCQG-GDLOMZKHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 5.1199

PSA 50.61

MR 115.151

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.0752

PM7_Total_Energy_ev -4380.72326

PM7_Electronic_Energy_ev -35534.8463

PM7_Dipole_Debye 15.79199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.774

PM7_LUMO_Energy_ev -3.818

PM7_COSMO_Area_square_ang 407.86

PM7_COSMO_Volue_cubic_ang 472.15

PM7_Electron_Affinity_ev 3.818

PM7_Ionization_Energy_ev 11.774

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -7.796

PM7_Electronigativity_ev 7.796

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 7.6392176973353445

OPENEYE_Name ~{N}-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

SMILES c1ccc(c(c1)C(=O)c2cc(ccc2NC(=O)C[NH+]3CCC(CC3)C)Cl)Cl

Canonical_SMILES C[C@@H]1CC[N@H+](CC1)CC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl

InChI 1/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)/p+1/fC21H23Cl2N2O2/h24-25H/q+1

InChI_3D 1S/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)/p+1

AuxInfo 1/1/N:20,1,2,3,5,6,4,15,16,17,18,7,21,19,11,8,9,12,10,14,13,26,27,23,22,25,24/E:(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;;s15;s16;s15s16;s19;s14;s17s18s21;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;s22;/rC:-8.0765,3.8664,0;-8.4208,2.9275,0;-7.0922,4.0434,0;-3.0577,5.6421,0;-7.7743,2.1578,0;-3.7053,6.4109,0;-5.0322,5.293,0;-6.4457,3.2737,0;-4.3845,4.5243,0;-3.4006,4.7027,0;-4.6959,6.2402,0;-6.7835,2.327,0;-4.7234,3.5834,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;-2.7563,3.938,0;-4.078,2.8196,0;-1.4316,5.0539,0;-5.3401,7.005,0;-6.1403,1.5612,0;-8.398,4.2493,0;-8.9133,2.8412,0;-6.9221,4.5136,0;-2.5653,5.7292,0;-7.9465,1.6884,0;-3.5338,6.8806,0;-5.5242,5.2038,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.9264,3.4678,0;.3221,2.3928,0;

Duplicates ChEBI192616_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p7.sdf

Formula	C₂₁H₂₃Cl₂N₂O₂
MW	406.33
InChIKey	RDEMCULUELJCQG-GDLOMZKHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	5.1199
PSA	50.61
MR	115.151
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.0752
PM7_Total_Energy_ev	-4380.72326
PM7_Electronic_Energy_ev	-35534.8463
PM7_Dipole_Debye	15.79199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.774
PM7_LUMO_Energy_ev	-3.818
PM7_COSMO_Area_square_ang	407.86
PM7_COSMO_Volue_cubic_ang	472.15
PM7_Electron_Affinity_ev	3.818
PM7_Ionization_Energy_ev	11.774
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-7.796
PM7_Electronigativity_ev	7.796
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	7.6392176973353445
OPENEYE_Name	~{N}-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILES	c1ccc(c(c1)C(=O)c2cc(ccc2NC(=O)C[NH+]3CCC(CC3)C)Cl)Cl
Canonical_SMILES	C[C@@H]1CC[N@H+](CC1)CC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl
InChI	1/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)/p+1/fC21H23Cl2N2O2/h24-25H/q+1
InChI_3D	1S/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)/p+1
AuxInfo	1/1/N:20,1,2,3,5,6,4,15,16,17,18,7,21,19,11,8,9,12,10,14,13,26,27,23,22,25,24/E:(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;;s15;s16;s15s16;s19;s14;s17s18s21;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;s22;/rC:-8.0765,3.8664,0;-8.4208,2.9275,0;-7.0922,4.0434,0;-3.0577,5.6421,0;-7.7743,2.1578,0;-3.7053,6.4109,0;-5.0322,5.293,0;-6.4457,3.2737,0;-4.3845,4.5243,0;-3.4006,4.7027,0;-4.6959,6.2402,0;-6.7835,2.327,0;-4.7234,3.5834,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;-2.7563,3.938,0;-4.078,2.8196,0;-1.4316,5.0539,0;-5.3401,7.005,0;-6.1403,1.5612,0;-8.398,4.2493,0;-8.9133,2.8412,0;-6.9221,4.5136,0;-2.5653,5.7292,0;-7.9465,1.6884,0;-3.5338,6.8806,0;-5.5242,5.2038,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.9264,3.4678,0;.3221,2.3928,0;
Duplicates	ChEBI192616_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192616_p7.sdf