CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199999_s0_p7 (2543001)

Formula C₂₄H₃₁ClN₃O₂

MW 428.98

InChIKey PKLUKXXCBGOUIL-QGZPQYCLNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.9687

PSA 74.81

MR 121.89

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.83616

PM7_Total_Energy_ev -4777.85181

PM7_Electronic_Energy_ev -43753.90843

PM7_Dipole_Debye 10.56101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.582

PM7_LUMO_Energy_ev -2.494

PM7_COSMO_Area_square_ang 441.7

PM7_COSMO_Volue_cubic_ang 531.36

PM7_Electron_Affinity_ev 2.494

PM7_Ionization_Energy_ev 11.582

PM7_Energy_Gap_ev 9.088

PM7_Global_Hardness_ev 4.544

PM7_Global_Softness_ev 0.22007042253521128

PM7_Chemical_Potential_ev -7.038

PM7_Electronigativity_ev 7.038

PM7_Back_Donation_Energy_ev -1.136

PM7_Electrophilicity_ev 5.4504229753521125

OPENEYE_Name 2-[[(3~{S})-3-(4-chlorophenyl)-5-(indan-2-ylamino)-5-oxo-pentanoyl]amino]ethyl-ethyl-ammonium

SMILES c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH2+]CC

Canonical_SMILES CC[NH2+]CCNC(=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)/p+1/fC24H31ClN3O2/h26-28H/q+1

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.1434,3.4176,0;7.3045,2.1283,0;6.8904,4.0902,0;8.0514,2.801,0;1.736,0,0;1.736,-1.0071,0;6.3543,2.44,0;7.8482,3.7854,0;4.98,-.1433,0;3.7155,2.7551,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.6086,6.2626,0;5.7231,.5258,0;4.3847,2.012,0;.0606,5.5195,0;2.0682,3.2902,0;1.399,4.0333,0;5.0539,1.2689,0;4.0289,.1656,0;2.7374,2.5471,0;.7298,4.7764,0;5.188,-1.1215,0;4.0244,3.7062,0;8.5913,4.4545,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.6677,3.5713,0;7.4078,1.6391,0;6.785,4.579,0;8.5265,2.6451,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;-.9801,5.928,0;-.2371,6.5972,0;-.9432,6.6341,0;6.0577,.1543,0;6.0946,.8604,0;4.7562,2.3466,0;4.0131,1.6774,0;.4321,5.8541,0;-.3109,5.1849,0;2.4397,3.6248,0;1.6966,2.9556,0;1.0274,3.6987,0;1.7705,4.3679,0;4.6823,.9343,0;3.9249,.6547,0;2.5829,2.0716,0;1.1013,5.111,0;.3582,4.4418,0;

Duplicates CHEMBL5199999_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p7.sdf

Formula	C₂₄H₃₁ClN₃O₂
MW	428.98
InChIKey	PKLUKXXCBGOUIL-QGZPQYCLNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.9687
PSA	74.81
MR	121.89
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.83616
PM7_Total_Energy_ev	-4777.85181
PM7_Electronic_Energy_ev	-43753.90843
PM7_Dipole_Debye	10.56101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.582
PM7_LUMO_Energy_ev	-2.494
PM7_COSMO_Area_square_ang	441.7
PM7_COSMO_Volue_cubic_ang	531.36
PM7_Electron_Affinity_ev	2.494
PM7_Ionization_Energy_ev	11.582
PM7_Energy_Gap_ev	9.088
PM7_Global_Hardness_ev	4.544
PM7_Global_Softness_ev	0.22007042253521128
PM7_Chemical_Potential_ev	-7.038
PM7_Electronigativity_ev	7.038
PM7_Back_Donation_Energy_ev	-1.136
PM7_Electrophilicity_ev	5.4504229753521125
OPENEYE_Name	2-[[(3~{S})-3-(4-chlorophenyl)-5-(indan-2-ylamino)-5-oxo-pentanoyl]amino]ethyl-ethyl-ammonium
SMILES	c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH2+]CC
Canonical_SMILES	CC[NH2+]CCNC(=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)/p+1/fC24H31ClN3O2/h26-28H/q+1
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.1434,3.4176,0;7.3045,2.1283,0;6.8904,4.0902,0;8.0514,2.801,0;1.736,0,0;1.736,-1.0071,0;6.3543,2.44,0;7.8482,3.7854,0;4.98,-.1433,0;3.7155,2.7551,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.6086,6.2626,0;5.7231,.5258,0;4.3847,2.012,0;.0606,5.5195,0;2.0682,3.2902,0;1.399,4.0333,0;5.0539,1.2689,0;4.0289,.1656,0;2.7374,2.5471,0;.7298,4.7764,0;5.188,-1.1215,0;4.0244,3.7062,0;8.5913,4.4545,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.6677,3.5713,0;7.4078,1.6391,0;6.785,4.579,0;8.5265,2.6451,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;-.9801,5.928,0;-.2371,6.5972,0;-.9432,6.6341,0;6.0577,.1543,0;6.0946,.8604,0;4.7562,2.3466,0;4.0131,1.6774,0;.4321,5.8541,0;-.3109,5.1849,0;2.4397,3.6248,0;1.6966,2.9556,0;1.0274,3.6987,0;1.7705,4.3679,0;4.6823,.9343,0;3.9249,.6547,0;2.5829,2.0716,0;1.1013,5.111,0;.3582,4.4418,0;
Duplicates	CHEMBL5199999_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199999_s0_p7.sdf