CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199394_s0_p7 (2542352)

Formula C₂₇H₃₇ClN₃O₂

MW 471.06

InChIKey HYKXZLSJHPXQOT-PONBZZFJNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.2614

PSA 53.85

MR 136.499

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.65157

PM7_Total_Energy_ev -5226.91778

PM7_Electronic_Energy_ev -50606.41258

PM7_Dipole_Debye 15.48313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.058

PM7_LUMO_Energy_ev -3.331

PM7_COSMO_Area_square_ang 501.46

PM7_COSMO_Volue_cubic_ang 600.91

PM7_Electron_Affinity_ev 3.331

PM7_Ionization_Energy_ev 11.058

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -7.1945

PM7_Electronigativity_ev 7.1945

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 6.698696809887408

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

SMILES c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH+](CC)CC)C

Canonical_SMILES CC[NH+](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)/p+1/fC27H37ClN3O2/h29,31H/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.4139,-.7836,0;7.7747,-2.4807,0;8.3971,-.5745,0;8.758,-2.2716,0;1.736,0,0;1.736,-1.0071,0;7.1077,-1.7356,0;9.0741,-1.3175,0;5.8119,-4.0559,0;4.98,-.1433,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.6491,-7.2435,0;6.1088,-9.6157,0;3.8209,1.1437,0;5.6039,-3.0777,0;5.188,-1.1215,0;6.671,-7.4515,0;5.9008,-8.6376,0;5.2768,-5.7032,0;5.4848,-6.6813,0;5.396,-2.0996,0;5.0688,-4.7251,0;4.0289,.1656,0;5.6928,-7.6595,0;6.763,-4.3648,0;5.7231,.5258,0;10.0522,-1.1095,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0787,-.4126,0;7.6196,-2.956,0;8.5502,-.0986,0;9.0915,-2.6441,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.5451,-6.7544,0;7.7531,-7.7325,0;8.1381,-7.1395,0;5.6197,-9.7197,0;6.5979,-9.5117,0;6.2128,-10.1048,0;3.3318,1.0397,0;4.31,1.2477,0;3.7169,1.6328,0;5.1149,-3.1817,0;6.093,-2.9737,0;5.677,-1.0175,0;4.6989,-1.2255,0;6.7749,-7.9405,0;6.567,-6.9624,0;6.3899,-8.5336,0;5.4117,-8.7416,0;4.7878,-5.8072,0;5.7659,-5.5992,0;5.9739,-6.5773,0;4.9958,-6.7853,0;4.9069,-2.2036,0;4.5933,-4.5706,0;5.2038,-7.7635,0;

Duplicates CHEMBL5199394_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p7.sdf

Formula	C₂₇H₃₇ClN₃O₂
MW	471.06
InChIKey	HYKXZLSJHPXQOT-PONBZZFJNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.2614
PSA	53.85
MR	136.499
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.65157
PM7_Total_Energy_ev	-5226.91778
PM7_Electronic_Energy_ev	-50606.41258
PM7_Dipole_Debye	15.48313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.058
PM7_LUMO_Energy_ev	-3.331
PM7_COSMO_Area_square_ang	501.46
PM7_COSMO_Volue_cubic_ang	600.91
PM7_Electron_Affinity_ev	3.331
PM7_Ionization_Energy_ev	11.058
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-7.1945
PM7_Electronigativity_ev	7.1945
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	6.698696809887408
OPENEYE_Name	2-[[(3~{S})-3-(4-chlorophenyl)-5-[indan-2-yl(methyl)amino]-5-oxo-pentanoyl]amino]ethyl-diethyl-ammonium
SMILES	c1ccc2c(c1)CC(C2)N(C(=O)CC(c3ccc(cc3)Cl)CC(=O)NCC[NH+](CC)CC)C
Canonical_SMILES	CC[NH+](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)/p+1/fC27H37ClN3O2/h29,31H/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.4139,-.7836,0;7.7747,-2.4807,0;8.3971,-.5745,0;8.758,-2.2716,0;1.736,0,0;1.736,-1.0071,0;7.1077,-1.7356,0;9.0741,-1.3175,0;5.8119,-4.0559,0;4.98,-.1433,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.6491,-7.2435,0;6.1088,-9.6157,0;3.8209,1.1437,0;5.6039,-3.0777,0;5.188,-1.1215,0;6.671,-7.4515,0;5.9008,-8.6376,0;5.2768,-5.7032,0;5.4848,-6.6813,0;5.396,-2.0996,0;5.0688,-4.7251,0;4.0289,.1656,0;5.6928,-7.6595,0;6.763,-4.3648,0;5.7231,.5258,0;10.0522,-1.1095,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0787,-.4126,0;7.6196,-2.956,0;8.5502,-.0986,0;9.0915,-2.6441,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.5451,-6.7544,0;7.7531,-7.7325,0;8.1381,-7.1395,0;5.6197,-9.7197,0;6.5979,-9.5117,0;6.2128,-10.1048,0;3.3318,1.0397,0;4.31,1.2477,0;3.7169,1.6328,0;5.1149,-3.1817,0;6.093,-2.9737,0;5.677,-1.0175,0;4.6989,-1.2255,0;6.7749,-7.9405,0;6.567,-6.9624,0;6.3899,-8.5336,0;5.4117,-8.7416,0;4.7878,-5.8072,0;5.7659,-5.5992,0;5.9739,-6.5773,0;4.9958,-6.7853,0;4.9069,-2.2036,0;4.5933,-4.5706,0;5.2038,-7.7635,0;
Duplicates	CHEMBL5199394_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199394_s0_p7.sdf