CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108990_s0_p0_t1 (9629)

Formula C₃₀H₃₅ClN₅O₂

MW 533.09

InChIKey WZBZBOIJEFYIAT-MVZHRTJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.03

logP 5.2485

PSA 102.52

MR 156.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.41852

PM7_Total_Energy_ev -5940.04729

PM7_Electronic_Energy_ev -63095.3497

PM7_Dipole_Debye 12.61194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.37

PM7_LUMO_Energy_ev -3.251

PM7_COSMO_Area_square_ang 495.87

PM7_COSMO_Volue_cubic_ang 669.84

PM7_Electron_Affinity_ev 3.251

PM7_Ionization_Energy_ev 11.37

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -7.3105

PM7_Electronigativity_ev 7.3105

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 6.582511423820668

OPENEYE_Name (~{E})-[amino-[(2~{R})-2-[[(1~{S})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]methylene]-[(2-chlorophenyl)methyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=[NH+]Cc4ccccc4Cl)N

Canonical_SMILES O=C([C@@H](NC(=O)[C@H]1CCCN1/C(=[NH]/Cc1ccccc1Cl)/N)Cc1ccccc1)N(Cc1ccccc1)C

InChI 1/C30H34ClN5O2/c1-35(21-23-13-6-3-7-14-23)29(38)26(19-22-11-4-2-5-12-22)34-28(37)27-17-10-18-36(27)30(32)33-20-24-15-8-9-16-25(24)31/h2-9,11-16,26-27H,10,17-21H2,1H3,(H2,32,33)(H,34,37)/p+1/fC30H35ClN5O2/h33-34H,32H2/q+1

InChI_3D 1S/C30H35ClN5O2/c1-35(21-23-13-6-3-7-14-23)29(38)26(19-22-11-4-2-5-12-22)34-28(37)27-17-10-18-36(27)30(32)33-20-24-15-8-9-16-25(24)31/h2-9,11-16,26-27,33H,10,17-21,32H2,1H3,(H,34,37)/b33-30+/t26-,27+/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,24,27,29,28,15,16,17,18,30,25,19,20,21,38,32,35,33,34,31,36,37/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s16;s17;s20s27;s21s24s25;s21;s19s30;s20s26s28;w21s29;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s33;s35;/rC:2.6899,-3.9302,0;10.0174,-1.0442,0;2.1011,-3.1218,0;3.6849,-3.8303,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.5116,-2.2042,0;4.0953,-2.9127,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;.4961,6.5477,0;3.5107,-2.095,0;8.1822,-.2233,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;7.2694,.185,0;1.363,4.0439,0;4.6336,.4153,0;.5008,1.5426,0;-.3675,3.0413,0;3.7208,.8236,0;6.3565,.5933,0;1.3645,3.0439,0;3.0136,-.7575,0;5.6493,-.9877,0;-.378,5.0438,0;2.4857,-4.3866,0;10.4738,-1.2484,0;1.6038,-3.1739,0;3.9775,-4.2357,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.2172,-1.8001,0;4.5928,-2.8628,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;.0642,6.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;7.0652,-.2714,0;7.4735,.6414,0;1.863,4.0447,0;.863,4.0432,0;4.8378,.8717,0;-.8001,2.7906,0;-.3683,3.5413,0;3.6694,1.321,0;1.7979,2.7946,0;

Duplicates CHEMBL108990_s0_p0_t1;CHEMBL108990_s0_p7_t0;CHEMBL108990_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108990_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108990_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108990_s0_p0_t1.sdf

Formula	C₃₀H₃₅ClN₅O₂
MW	533.09
InChIKey	WZBZBOIJEFYIAT-MVZHRTJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.03
logP	5.2485
PSA	102.52
MR	156.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.41852
PM7_Total_Energy_ev	-5940.04729
PM7_Electronic_Energy_ev	-63095.3497
PM7_Dipole_Debye	12.61194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.37
PM7_LUMO_Energy_ev	-3.251
PM7_COSMO_Area_square_ang	495.87
PM7_COSMO_Volue_cubic_ang	669.84
PM7_Electron_Affinity_ev	3.251
PM7_Ionization_Energy_ev	11.37
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-7.3105
PM7_Electronigativity_ev	7.3105
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	6.582511423820668
OPENEYE_Name	(~{E})-[amino-[(2~{R})-2-[[(1~{S})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]methylene]-[(2-chlorophenyl)methyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=[NH+]Cc4ccccc4Cl)N
Canonical_SMILES	O=C([C@@H](NC(=O)[C@H]1CCCN1/C(=[NH]/Cc1ccccc1Cl)/N)Cc1ccccc1)N(Cc1ccccc1)C
InChI	1/C30H34ClN5O2/c1-35(21-23-13-6-3-7-14-23)29(38)26(19-22-11-4-2-5-12-22)34-28(37)27-17-10-18-36(27)30(32)33-20-24-15-8-9-16-25(24)31/h2-9,11-16,26-27H,10,17-21H2,1H3,(H2,32,33)(H,34,37)/p+1/fC30H35ClN5O2/h33-34H,32H2/q+1
InChI_3D	1S/C30H35ClN5O2/c1-35(21-23-13-6-3-7-14-23)29(38)26(19-22-11-4-2-5-12-22)34-28(37)27-17-10-18-36(27)30(32)33-20-24-15-8-9-16-25(24)31/h2-9,11-16,26-27,33H,10,17-21,32H2,1H3,(H,34,37)/b33-30+/t26-,27+/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,22,9,10,11,12,13,14,23,24,27,29,28,15,16,17,18,30,25,19,20,21,38,32,35,33,34,31,36,37/E:(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;s22;s22;s19s23;;s15;s16;s17;s20s27;s21s24s25;s21;s19s30;s20s26s28;w21s29;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s33;s35;/rC:2.6899,-3.9302,0;10.0174,-1.0442,0;2.1011,-3.1218,0;3.6849,-3.8303,0;9.209,-1.633,0;9.9174,-.0492,0;2.2312,6.5453,0;1.3674,7.0491,0;2.5116,-2.2042,0;4.0953,-2.9127,0;8.2914,-1.2225,0;8.9999,.3613,0;2.2327,5.5453,0;.4961,6.5477,0;3.5107,-2.095,0;8.1822,-.2233,0;1.3615,5.0439,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;7.2694,.185,0;1.363,4.0439,0;4.6336,.4153,0;.5008,1.5426,0;-.3675,3.0413,0;3.7208,.8236,0;6.3565,.5933,0;1.3645,3.0439,0;3.0136,-.7575,0;5.6493,-.9877,0;-.378,5.0438,0;2.4857,-4.3866,0;10.4738,-1.2484,0;1.6038,-3.1739,0;3.9775,-4.2357,0;9.2611,-2.1302,0;10.3229,.2434,0;2.6646,6.7947,0;1.3688,7.5491,0;2.2172,-1.8001,0;4.5928,-2.8628,0;7.8873,-1.5169,0;8.9499,.8588,0;2.6657,5.2953,0;.0642,6.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;7.0652,-.2714,0;7.4735,.6414,0;1.863,4.0447,0;.863,4.0432,0;4.8378,.8717,0;-.8001,2.7906,0;-.3683,3.5413,0;3.6694,1.321,0;1.7979,2.7946,0;
Duplicates	CHEMBL108990_s0_p0_t1;CHEMBL108990_s0_p7_t0;CHEMBL108990_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108990_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108990_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108990_s0_p0_t1.sdf