CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100853_s0_p7 (895)

Formula C₂₁H₂₆N₅O

MW 364.47

InChIKey HEHIASJYLABZLO-XBMSKMBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.34798

PSA 87.87

MR 112.534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.92316

PM7_Total_Energy_ev -4149.32027

PM7_Electronic_Energy_ev -34503.38126

PM7_Dipole_Debye 20.99556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.838

PM7_LUMO_Energy_ev -3.806

PM7_COSMO_Area_square_ang 398.76

PM7_COSMO_Volue_cubic_ang 459.02

PM7_Electron_Affinity_ev 3.806

PM7_Ionization_Energy_ev 11.838

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -7.822

PM7_Electronigativity_ev 7.822

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 7.617490537848606

OPENEYE_Name [(1~{S})-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)[NH3+]

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)[NH3+]

InChI 1/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3/p+1/fC21H26N5O/h23H/q+1

InChI_3D 1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3/p+1/t19-,20+/m0/s1

AuxInfo 1/1/N:18,2,3,4,5,6,7,8,9,16,17,14,15,19,1,12,10,11,21,20,13,22,26,23,25,24,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;s13;s1s11;s10s19;t1;d9s12;s13s14s15;s16s17s20;s21;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;s26;s26;s26;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;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;5.2014,-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;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;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;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;4.6985,-5.0132,0;5.6985,-5.0146,0;5.1977,-5.5139,0;

Duplicates CHEMBL100853_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p7.sdf

Formula	C₂₁H₂₆N₅O
MW	364.47
InChIKey	HEHIASJYLABZLO-XBMSKMBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.34798
PSA	87.87
MR	112.534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.92316
PM7_Total_Energy_ev	-4149.32027
PM7_Electronic_Energy_ev	-34503.38126
PM7_Dipole_Debye	20.99556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.838
PM7_LUMO_Energy_ev	-3.806
PM7_COSMO_Area_square_ang	398.76
PM7_COSMO_Volue_cubic_ang	459.02
PM7_Electron_Affinity_ev	3.806
PM7_Ionization_Energy_ev	11.838
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-7.822
PM7_Electronigativity_ev	7.822
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	7.617490537848606
OPENEYE_Name	[(1~{S})-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)[NH3+]
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)[NH3+]
InChI	1/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3/p+1/fC21H26N5O/h23H/q+1
InChI_3D	1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3/p+1/t19-,20+/m0/s1
AuxInfo	1/1/N:18,2,3,4,5,6,7,8,9,16,17,14,15,19,1,12,10,11,21,20,13,22,26,23,25,24,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;s13;s1s11;s10s19;t1;d9s12;s13s14s15;s16s17s20;s21;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;s26;s26;s26;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;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;5.2014,-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;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;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;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;4.6985,-5.0132,0;5.6985,-5.0146,0;5.1977,-5.5139,0;
Duplicates	CHEMBL100853_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100853_s0_p7.sdf