CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100497_s0_p7 (518)

Formula C₂₈H₃₂N₅O

MW 454.59

InChIKey JGAHZDPLEUWCNS-RPJKAGIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.86968

PSA 76.84

MR 141.922

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.75928

PM7_Total_Energy_ev -5089.93836

PM7_Electronic_Energy_ev -47603.55191

PM7_Dipole_Debye 16.09835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.721

PM7_LUMO_Energy_ev -3.597

PM7_COSMO_Area_square_ang 489.92

PM7_COSMO_Volue_cubic_ang 580.51

PM7_Electron_Affinity_ev 3.597

PM7_Ionization_Energy_ev 11.721

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -7.659

PM7_Electronigativity_ev 7.659

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 7.220615583456426

OPENEYE_Name benzyl-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]ammonium

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH2+]Cc4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)[NH2+]Cc1ccccc1

InChI 1/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3/p+1/fC28H32N5O/h31H/q+1

InChI_3D 1S/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3/p+1/t26-,27-/m1/s1

AuxInfo 1/1/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,26,1,25,18,15,16,17,28,27,19,29,30,33,32,31,34/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s15;s19;s1s17;s16s26;t1;d14s18;s19s20s21;s22s23s27;s25s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;/rC:1.2315,-.8691,0;5.1927,-9.0243,0;8.9603,-4.0193,0;6.0609,-8.528,0;4.3259,-8.5255,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;6.0623,-7.5228,0;4.3273,-7.5203,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;5.1956,-7.0139,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.197,-6.0139,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;5.1919,-9.5243,0;9.4603,-4.0201,0;6.4932,-8.7793,0;3.8929,-8.7755,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;6.4964,-7.2747,0;3.8939,-7.271,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.697,-6.0146,0;4.697,-6.0132,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6985,-5.0146,0;4.6985,-5.0132,0;

Duplicates CHEMBL100497_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p7.sdf

Formula	C₂₈H₃₂N₅O
MW	454.59
InChIKey	JGAHZDPLEUWCNS-RPJKAGIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.86968
PSA	76.84
MR	141.922
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.75928
PM7_Total_Energy_ev	-5089.93836
PM7_Electronic_Energy_ev	-47603.55191
PM7_Dipole_Debye	16.09835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.721
PM7_LUMO_Energy_ev	-3.597
PM7_COSMO_Area_square_ang	489.92
PM7_COSMO_Volue_cubic_ang	580.51
PM7_Electron_Affinity_ev	3.597
PM7_Ionization_Energy_ev	11.721
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-7.659
PM7_Electronigativity_ev	7.659
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	7.220615583456426
OPENEYE_Name	benzyl-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]ammonium
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH2+]Cc4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)[NH2+]Cc1ccccc1
InChI	1/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3/p+1/fC28H32N5O/h31H/q+1
InChI_3D	1S/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3/p+1/t26-,27-/m1/s1
AuxInfo	1/1/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,26,1,25,18,15,16,17,28,27,19,29,30,33,32,31,34/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s15;s19;s1s17;s16s26;t1;d14s18;s19s20s21;s22s23s27;s25s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;/rC:1.2315,-.8691,0;5.1927,-9.0243,0;8.9603,-4.0193,0;6.0609,-8.528,0;4.3259,-8.5255,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;6.0623,-7.5228,0;4.3273,-7.5203,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;5.1956,-7.0139,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.197,-6.0139,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;5.1919,-9.5243,0;9.4603,-4.0201,0;6.4932,-8.7793,0;3.8929,-8.7755,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;6.4964,-7.2747,0;3.8939,-7.271,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.697,-6.0146,0;4.697,-6.0132,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6985,-5.0146,0;4.6985,-5.0132,0;
Duplicates	CHEMBL100497_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p7.sdf