CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100377 (399)

Formula C₂₃H₂₆Cl₂N₂O

MW 417.38

InChIKey CEQBAMJVNWVQBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.52

logP 6.7229

PSA 36.1

MR 120.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.91701

PM7_Total_Energy_ev -4378.22562

PM7_Electronic_Energy_ev -37884.73425

PM7_Dipole_Debye 6.0539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 422.95

PM7_COSMO_Volue_cubic_ang 517.27

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 2.957317670140229

OPENEYE_Name 3-[5-chloro-2-(4-chlorophenyl)-1~{H}-indol-3-yl]-~{N},~{N}-dipropyl-propanamide

SMILES c1cc(ccc1c2c(c3cc(ccc3[nH]2)Cl)CCC(=O)N(CCC)CCC)Cl

Canonical_SMILES CCCN(C(=O)CCc1c([nH]c2c1cc(Cl)cc2)c1ccc(cc1)Cl)CCC

InChI 1/C23H26Cl2N2O/c1-3-13-27(14-4-2)22(28)12-10-19-20-15-18(25)9-11-21(20)26-23(19)16-5-7-17(24)8-6-16/h5-9,11,15,26H,3-4,10,12-14H2,1-2H3

InChI_3D 1S/C23H26Cl2N2O/c1-3-13-27(14-4-2)22(28)12-10-19-20-15-18(25)9-11-21(20)26-23(19)16-5-7-17(24)8-6-16/h5-9,11,15,26H,3-4,10,12-14H2,1-2H3

AuxInfo 1/0/N:16,17,20,21,1,2,4,5,6,18,3,19,22,23,7,9,12,13,10,8,11,15,14,27,28,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s10;s15s18;s16;s17;s20;s21;s11s14;s15s22s23;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;.0171,-3.2849,0;3.8785,-6.762,0;3.0028,-1.2636,0;3.3117,-2.2146,0;.9953,-3.4929,0;3.5695,-5.811,0;1.9734,-3.7009,0;3.2605,-4.8599,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.5988,-3.3737,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;.1211,-2.7959,0;-.0868,-3.774,0;-.4719,-3.181,0;4.354,-6.6076,0;3.4029,-6.9165,0;4.0329,-7.2376,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;.8913,-3.982,0;1.0992,-3.0038,0;3.094,-5.9655,0;4.045,-5.6565,0;1.8694,-4.1899,0;2.0774,-3.2118,0;2.785,-5.0144,0;3.7361,-4.7054,0;2.8483,1.7924,0;

Duplicates CHEMBL100377

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.sdf

Formula	C₂₃H₂₆Cl₂N₂O
MW	417.38
InChIKey	CEQBAMJVNWVQBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.52
logP	6.7229
PSA	36.1
MR	120.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.91701
PM7_Total_Energy_ev	-4378.22562
PM7_Electronic_Energy_ev	-37884.73425
PM7_Dipole_Debye	6.0539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	422.95
PM7_COSMO_Volue_cubic_ang	517.27
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	2.957317670140229
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1~{H}-indol-3-yl]-~{N},~{N}-dipropyl-propanamide
SMILES	c1cc(ccc1c2c(c3cc(ccc3[nH]2)Cl)CCC(=O)N(CCC)CCC)Cl
Canonical_SMILES	CCCN(C(=O)CCc1c([nH]c2c1cc(Cl)cc2)c1ccc(cc1)Cl)CCC
InChI	1/C23H26Cl2N2O/c1-3-13-27(14-4-2)22(28)12-10-19-20-15-18(25)9-11-21(20)26-23(19)16-5-7-17(24)8-6-16/h5-9,11,15,26H,3-4,10,12-14H2,1-2H3
InChI_3D	1S/C23H26Cl2N2O/c1-3-13-27(14-4-2)22(28)12-10-19-20-15-18(25)9-11-21(20)26-23(19)16-5-7-17(24)8-6-16/h5-9,11,15,26H,3-4,10,12-14H2,1-2H3
AuxInfo	1/0/N:16,17,20,21,1,2,4,5,6,18,3,19,22,23,7,9,12,13,10,8,11,15,14,27,28,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s10;s15s18;s16;s17;s20;s21;s11s14;s15s22s23;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;.0171,-3.2849,0;3.8785,-6.762,0;3.0028,-1.2636,0;3.3117,-2.2146,0;.9953,-3.4929,0;3.5695,-5.811,0;1.9734,-3.7009,0;3.2605,-4.8599,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.5988,-3.3737,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;.1211,-2.7959,0;-.0868,-3.774,0;-.4719,-3.181,0;4.354,-6.6076,0;3.4029,-6.9165,0;4.0329,-7.2376,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;.8913,-3.982,0;1.0992,-3.0038,0;3.094,-5.9655,0;4.045,-5.6565,0;1.8694,-4.1899,0;2.0774,-3.2118,0;2.785,-5.0144,0;3.7361,-4.7054,0;2.8483,1.7924,0;
Duplicates	CHEMBL100377
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.sdf