CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199999_s0_p0 (2543000)

Formula C₂₄H₃₀ClN₃O₂

MW 427.97

InChIKey PKLUKXXCBGOUIL-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.3858

PSA 70.23

MR 120.632

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.82081

PM7_Total_Energy_ev -4769.95053

PM7_Electronic_Energy_ev -44128.08973

PM7_Dipole_Debye 5.48116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 415

PM7_COSMO_Volue_cubic_ang 521.24

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 2.585526786716033

OPENEYE_Name (3~{S})-3-(4-chlorophenyl)-~{N}-[2-(ethylamino)ethyl]-~{N}'-indan-2-yl-pentanediamide

SMILES c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)Cl)CC(=O)NCCNCC

Canonical_SMILES CCNCCNC(=O)C[C@H](c1ccc(cc1)Cl)CC(=O)NC1Cc2c(C1)cccc2

InChI 1/C24H30ClN3O2/c1-2-26-11-12-27-23(29)15-20(17-7-9-21(25)10-8-17)16-24(30)28-22-13-18-5-3-4-6-19(18)14-22/h3-10,20,22,26H,2,11-16H2,1H3,(H,27,29)(H,28,30)/f/h27-28H

InChI_3D 1S/C24H30ClN3O2/c1-2-26-11-12-27-23(29)15-20(17-7-9-21(25)10-8-17)16-24(30)28-22-13-18-5-3-4-6-19(18)14-22/h3-10,20,22,26H,2,11-16H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1

AuxInfo 1/1/N:18,21,1,2,3,4,5,6,7,8,23,22,15,16,20,19,11,9,10,24,12,17,14,13,30,27,26,25,29,28/E:(3,4)(5,6)(7,8)(9,10)(13,14)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;s15s16;;s13;s14;s18;;s22;s11s19s20;s13s17;s14s22;s21s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;9.1721,.6074,0;7.8828,-.5537,0;9.8448,-.1396,0;8.5555,-1.3006,0;1.736,0,0;1.736,-1.0071,0;8.1946,.3965,0;9.5399,-1.0974,0;5.5373,.3585,0;8.5097,3.0353,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.9622,3.6019,0;6.2804,1.0277,0;7.7666,2.3661,0;4.7053,4.2711,0;7.3506,4.3224,0;6.3995,4.6313,0;7.0235,1.6969,0;4.5862,.6675,0;8.3017,4.0134,0;5.4484,4.9403,0;5.7453,-.6196,0;9.4607,2.7264,0;10.2091,-1.8405,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;9.3259,1.0831,0;7.3936,-.657,0;10.3335,-.0342,0;8.3996,-1.7757,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;3.6276,3.9734,0;4.2968,3.2303,0;3.5907,3.2673,0;5.9458,1.3993,0;6.615,.6562,0;8.1012,1.9946,0;7.432,2.7377,0;5.0399,3.8995,0;4.3707,4.6426,0;7.1961,3.8468,0;7.505,4.7979,0;6.554,5.1069,0;6.245,4.1558,0;6.6889,2.0685,0;4.4822,1.1565,0;8.6732,4.348,0;5.3444,5.4293,0;

Duplicates CHEMBL5199999_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p0.sdf

Formula	C₂₄H₃₀ClN₃O₂
MW	427.97
InChIKey	PKLUKXXCBGOUIL-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.3858
PSA	70.23
MR	120.632
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.82081
PM7_Total_Energy_ev	-4769.95053
PM7_Electronic_Energy_ev	-44128.08973
PM7_Dipole_Debye	5.48116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	415
PM7_COSMO_Volue_cubic_ang	521.24
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	2.585526786716033
OPENEYE_Name	(3~{S})-3-(4-chlorophenyl)-~{N}-[2-(ethylamino)ethyl]-~{N}'-indan-2-yl-pentanediamide
SMILES	c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)Cl)CC(=O)NCCNCC
Canonical_SMILES	CCNCCNC(=O)C[C@H](c1ccc(cc1)Cl)CC(=O)NC1Cc2c(C1)cccc2
InChI	1/C24H30ClN3O2/c1-2-26-11-12-27-23(29)15-20(17-7-9-21(25)10-8-17)16-24(30)28-22-13-18-5-3-4-6-19(18)14-22/h3-10,20,22,26H,2,11-16H2,1H3,(H,27,29)(H,28,30)/f/h27-28H
InChI_3D	1S/C24H30ClN3O2/c1-2-26-11-12-27-23(29)15-20(17-7-9-21(25)10-8-17)16-24(30)28-22-13-18-5-3-4-6-19(18)14-22/h3-10,20,22,26H,2,11-16H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
AuxInfo	1/1/N:18,21,1,2,3,4,5,6,7,8,23,22,15,16,20,19,11,9,10,24,12,17,14,13,30,27,26,25,29,28/E:(3,4)(5,6)(7,8)(9,10)(13,14)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;s15s16;;s13;s14;s18;;s22;s11s19s20;s13s17;s14s22;s21s23;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;9.1721,.6074,0;7.8828,-.5537,0;9.8448,-.1396,0;8.5555,-1.3006,0;1.736,0,0;1.736,-1.0071,0;8.1946,.3965,0;9.5399,-1.0974,0;5.5373,.3585,0;8.5097,3.0353,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.9622,3.6019,0;6.2804,1.0277,0;7.7666,2.3661,0;4.7053,4.2711,0;7.3506,4.3224,0;6.3995,4.6313,0;7.0235,1.6969,0;4.5862,.6675,0;8.3017,4.0134,0;5.4484,4.9403,0;5.7453,-.6196,0;9.4607,2.7264,0;10.2091,-1.8405,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;9.3259,1.0831,0;7.3936,-.657,0;10.3335,-.0342,0;8.3996,-1.7757,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;3.6276,3.9734,0;4.2968,3.2303,0;3.5907,3.2673,0;5.9458,1.3993,0;6.615,.6562,0;8.1012,1.9946,0;7.432,2.7377,0;5.0399,3.8995,0;4.3707,4.6426,0;7.1961,3.8468,0;7.505,4.7979,0;6.554,5.1069,0;6.245,4.1558,0;6.6889,2.0685,0;4.4822,1.1565,0;8.6732,4.348,0;5.3444,5.4293,0;
Duplicates	CHEMBL5199999_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p0.sdf