CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198895_p7 (2541847)

Formula C₂₆H₂₉ClN₃O₂

MW 450.99

InChIKey GBGKTJHGBHPXNO-FOGOBEAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.4109

PSA 62.64

MR 131.497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.24143

PM7_Total_Energy_ev -4995.09018

PM7_Electronic_Energy_ev -46309.13691

PM7_Dipole_Debye 11.5938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.451

PM7_LUMO_Energy_ev -3.532

PM7_COSMO_Area_square_ang 453.76

PM7_COSMO_Volue_cubic_ang 559.22

PM7_Electron_Affinity_ev 3.532

PM7_Ionization_Energy_ev 11.451

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -7.4915

PM7_Electronigativity_ev 7.4915

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 7.087078198004798

OPENEYE_Name [2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl-diethyl-ammonium

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3ccc(cc3)Cl)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccc(cc1)Cl)CC

InChI 1/C26H28ClN3O2/c1-3-30(4-2)18-22-9-6-5-8-21(22)17-28-25(31)20-10-7-11-24(16-20)29-26(32)19-12-14-23(27)15-13-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1/fC26H29ClN3O2/h28-30H/q+1

InChI_3D 1S/C26H28ClN3O2/c1-3-30(4-2)18-22-9-6-5-8-21(22)17-28-25(31)20-10-7-11-24(16-20)29-26(32)19-12-14-23(27)15-13-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1

AuxInfo 1/1/N:21,22,25,26,1,2,3,7,8,4,9,5,6,10,11,12,23,24,13,14,15,16,18,17,20,19,32,28,27,29,31,30/E:(1,2)(3,4)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;s13;s14;;;s15;s16;s21;s22;s17s19;s20s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;6.0695,2.4848,0;5.1998,1.9912,0;6.9554,6.9914,0;5.2204,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;6.9598,7.9966,0;5.2248,8.0042,0;4.339,3.4977,0;6.0857,6.4977,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;6.0946,8.5081,0;6.0813,5.4977,0;3.467,1.995,0;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;6.9451,4.9939,0;3.4641,.995,0;6.099,9.5081,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;5.1976,1.4912,0;7.3869,6.7389,0;4.7867,6.7503,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;7.3947,8.2434,0;4.7922,8.2548,0;3.9063,3.7483,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;4.7812,5.2534,0;2.604,2.9976,0;0,4.5104,0;

Duplicates CHEMBL5198895_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198895_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198895_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198895_p7.sdf

Formula	C₂₆H₂₉ClN₃O₂
MW	450.99
InChIKey	GBGKTJHGBHPXNO-FOGOBEAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.4109
PSA	62.64
MR	131.497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.24143
PM7_Total_Energy_ev	-4995.09018
PM7_Electronic_Energy_ev	-46309.13691
PM7_Dipole_Debye	11.5938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.451
PM7_LUMO_Energy_ev	-3.532
PM7_COSMO_Area_square_ang	453.76
PM7_COSMO_Volue_cubic_ang	559.22
PM7_Electron_Affinity_ev	3.532
PM7_Ionization_Energy_ev	11.451
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-7.4915
PM7_Electronigativity_ev	7.4915
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	7.087078198004798
OPENEYE_Name	[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl-diethyl-ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3ccc(cc3)Cl)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccc(cc1)Cl)CC
InChI	1/C26H28ClN3O2/c1-3-30(4-2)18-22-9-6-5-8-21(22)17-28-25(31)20-10-7-11-24(16-20)29-26(32)19-12-14-23(27)15-13-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1/fC26H29ClN3O2/h28-30H/q+1
InChI_3D	1S/C26H28ClN3O2/c1-3-30(4-2)18-22-9-6-5-8-21(22)17-28-25(31)20-10-7-11-24(16-20)29-26(32)19-12-14-23(27)15-13-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/p+1
AuxInfo	1/1/N:21,22,25,26,1,2,3,7,8,4,9,5,6,10,11,12,23,24,13,14,15,16,18,17,20,19,32,28,27,29,31,30/E:(1,2)(3,4)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;s13;s14;;;s15;s16;s21;s22;s17s19;s20s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;6.0695,2.4848,0;5.1998,1.9912,0;6.9554,6.9914,0;5.2204,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;6.9598,7.9966,0;5.2248,8.0042,0;4.339,3.4977,0;6.0857,6.4977,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;6.0946,8.5081,0;6.0813,5.4977,0;3.467,1.995,0;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;6.9451,4.9939,0;3.4641,.995,0;6.099,9.5081,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;5.1976,1.4912,0;7.3869,6.7389,0;4.7867,6.7503,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;7.3947,8.2434,0;4.7922,8.2548,0;3.9063,3.7483,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;4.7812,5.2534,0;2.604,2.9976,0;0,4.5104,0;
Duplicates	CHEMBL5198895_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198895_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198895_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198895_p7.sdf