CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199394_s0_p0 (2542351)

Formula C₂₇H₃₆ClN₃O₂

MW 470.05

InChIKey HYKXZLSJHPXQOT-PKRZOPRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.6785

PSA 52.65

MR 135.242

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.05125

PM7_Total_Energy_ev -5219.14039

PM7_Electronic_Energy_ev -50138.46419

PM7_Dipole_Debye 7.5362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 508.45

PM7_COSMO_Volue_cubic_ang 599.94

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.3124103556738445

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

SMILES c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCCN(CC)CC)C

Canonical_SMILES CCN(CCNC(=O)C[C@H](c1ccc(cc1)Cl)CC(=O)N(C1Cc2c(C1)cccc2)C)CC

InChI 1/C27H36ClN3O2/c1-4-31(5-2)15-14-29-26(32)18-23(20-10-12-24(28)13-11-20)19-27(33)30(3)25-16-21-8-6-7-9-22(21)17-25/h6-13,23,25H,4-5,14-19H2,1-3H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H36ClN3O2/c1-4-31(5-2)15-14-29-26(32)18-23(20-10-12-24(28)13-11-20)19-27(33)30(3)25-16-21-8-6-7-9-22(21)17-25/h6-13,23,25H,4-5,14-19H2,1-3H3,(H,29,32)/t23-/m0/s1

AuxInfo 1/1/N:18,19,20,23,24,1,2,3,4,5,6,7,8,25,26,15,16,21,22,11,9,10,27,12,17,13,14,33,28,29,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;s15s16;;;;s13;s14;s18;s19;;s25;s11s21s22;s13s25;s14s17s20;s23s24s26;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.9712,-.2817,0;8.3321,-1.9788,0;8.9544,-.0727,0;9.3153,-1.7697,0;1.736,0,0;1.736,-1.0071,0;7.665,-1.2337,0;9.6314,-.8156,0;6.3693,-3.554,0;5.5373,.3585,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.764,-8.4959,0;8.1523,-7.7754,0;4.3782,1.6456,0;6.1613,-2.5758,0;5.7453,-.6196,0;5.5071,-7.8268,0;7.2012,-7.4665,0;5.8342,-5.2013,0;6.0421,-6.1794,0;5.9533,-1.5977,0;5.6262,-4.2232,0;4.5862,.6675,0;6.2501,-7.1576,0;7.3203,-3.8629,0;6.2804,1.0277,0;10.6096,-.6076,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.6361,.0893,0;8.1769,-2.4541,0;9.1075,.4033,0;9.6488,-2.1422,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.4294,-8.1244,0;5.0986,-8.8675,0;4.3924,-8.8305,0;7.9978,-8.251,0;8.3068,-7.2999,0;8.6278,-7.9299,0;3.8892,1.5416,0;4.8673,1.7496,0;4.2742,2.1347,0;5.6722,-2.6798,0;6.6503,-2.4719,0;5.2562,-.7236,0;6.2343,-.5156,0;5.8416,-8.1983,0;5.1725,-7.4552,0;7.3557,-6.991,0;7.0468,-7.942,0;6.3232,-5.0973,0;5.3451,-5.3053,0;5.5531,-6.2834,0;6.5312,-6.0754,0;5.4642,-1.7017,0;5.1506,-4.0687,0;

Duplicates CHEMBL5199394_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p0.sdf

Formula	C₂₇H₃₆ClN₃O₂
MW	470.05
InChIKey	HYKXZLSJHPXQOT-PKRZOPRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.6785
PSA	52.65
MR	135.242
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.05125
PM7_Total_Energy_ev	-5219.14039
PM7_Electronic_Energy_ev	-50138.46419
PM7_Dipole_Debye	7.5362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	508.45
PM7_COSMO_Volue_cubic_ang	599.94
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.3124103556738445
OPENEYE_Name	(3~{S})-3-(4-chlorophenyl)-~{N}-[2-(diethylamino)ethyl]-~{N}'-indan-2-yl-~{N}'-methyl-pentanediamide
SMILES	c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCCN(CC)CC)C
Canonical_SMILES	CCN(CCNC(=O)C[C@H](c1ccc(cc1)Cl)CC(=O)N(C1Cc2c(C1)cccc2)C)CC
InChI	1/C27H36ClN3O2/c1-4-31(5-2)15-14-29-26(32)18-23(20-10-12-24(28)13-11-20)19-27(33)30(3)25-16-21-8-6-7-9-22(21)17-25/h6-13,23,25H,4-5,14-19H2,1-3H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H36ClN3O2/c1-4-31(5-2)15-14-29-26(32)18-23(20-10-12-24(28)13-11-20)19-27(33)30(3)25-16-21-8-6-7-9-22(21)17-25/h6-13,23,25H,4-5,14-19H2,1-3H3,(H,29,32)/t23-/m0/s1
AuxInfo	1/1/N:18,19,20,23,24,1,2,3,4,5,6,7,8,25,26,15,16,21,22,11,9,10,27,12,17,13,14,33,28,29,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;s15s16;;;;s13;s14;s18;s19;;s25;s11s21s22;s13s25;s14s17s20;s23s24s26;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.9712,-.2817,0;8.3321,-1.9788,0;8.9544,-.0727,0;9.3153,-1.7697,0;1.736,0,0;1.736,-1.0071,0;7.665,-1.2337,0;9.6314,-.8156,0;6.3693,-3.554,0;5.5373,.3585,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.764,-8.4959,0;8.1523,-7.7754,0;4.3782,1.6456,0;6.1613,-2.5758,0;5.7453,-.6196,0;5.5071,-7.8268,0;7.2012,-7.4665,0;5.8342,-5.2013,0;6.0421,-6.1794,0;5.9533,-1.5977,0;5.6262,-4.2232,0;4.5862,.6675,0;6.2501,-7.1576,0;7.3203,-3.8629,0;6.2804,1.0277,0;10.6096,-.6076,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.6361,.0893,0;8.1769,-2.4541,0;9.1075,.4033,0;9.6488,-2.1422,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.4294,-8.1244,0;5.0986,-8.8675,0;4.3924,-8.8305,0;7.9978,-8.251,0;8.3068,-7.2999,0;8.6278,-7.9299,0;3.8892,1.5416,0;4.8673,1.7496,0;4.2742,2.1347,0;5.6722,-2.6798,0;6.6503,-2.4719,0;5.2562,-.7236,0;6.2343,-.5156,0;5.8416,-8.1983,0;5.1725,-7.4552,0;7.3557,-6.991,0;7.0468,-7.942,0;6.3232,-5.0973,0;5.3451,-5.3053,0;5.5531,-6.2834,0;6.5312,-6.0754,0;5.4642,-1.7017,0;5.1506,-4.0687,0;
Duplicates	CHEMBL5199394_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p0.sdf