CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110214_p7 (11035)

Formula C₂₂H₃₂N₄O₂

MW 384.52

InChIKey FAMPXKRAIPNAHQ-MOXSGBMQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 0.4872

PSA 113.48

MR 113.092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.56334

PM7_Total_Energy_ev -4455.82773

PM7_Electronic_Energy_ev -39891.11816

PM7_Dipole_Debye 0.27533

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -14.477

PM7_LUMO_Energy_ev -5.45

PM7_COSMO_Area_square_ang 404.07

PM7_COSMO_Volue_cubic_ang 515.37

PM7_Electron_Affinity_ev 5.45

PM7_Ionization_Energy_ev 14.477

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -9.9635

PM7_Electronigativity_ev 9.9635

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 10.997156558103468

OPENEYE_Name [(1~{S})-2-[4-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]butylamino]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2ccccc2)[NH3+])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)NCCCCNC(=O)[C@@H](Cc1ccccc1)[NH3+])Cc1ccccc1

InChI 1/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/p+2/fC22H32N4O2/h23-26H/q+2

InChI_3D 1S/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/p+2/t19-,20+

AuxInfo 1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,22,13,14,23,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s15;s14s16;s21;s22;s13s19;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s26;s23;s24;/rC:;8,10.5029,0;-.8675,.4975,0;.8675,.4975,0;8.8675,10.0054,0;7.1325,10.0054,0;-.8675,1.5027,0;.8675,1.5027,0;8.8675,9.0002,0;7.1325,9.0002,0;0,2.0104,0;8,8.4925,0;1,4.7604,0;7,6.4925,0;0,3.7604,0;8,7.4925,0;3.5,5.6264,0;4.5,5.6264,0;2.5,5.6264,0;5.5,5.6264,0;0,4.7604,0;8,6.4925,0;0,5.7604,0;8,5.4925,0;1.5,5.6264,0;6.5,5.6264,0;1.5,3.8944,0;6.5,7.3585,0;0,-.5,0;8,11.0029,0;-1.3001,.2469,0;1.3001,.2469,0;9.3001,10.256,0;6.6999,10.256,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.3012,8.7514,0;6.6988,8.7514,0;-.5,3.7604,0;.5,3.7604,0;8.5,7.4925,0;7.5,7.4925,0;3.5,5.1264,0;3.5,6.1264,0;4.5,6.1264,0;4.5,5.1264,0;2.5,5.1264,0;2.5,6.1264,0;5.5,6.1264,0;5.5,5.1264,0;-.5,4.7604,0;8.5,6.4925,0;-.5,5.7604,0;.5,5.7604,0;8.5,5.4925,0;7.5,5.4925,0;1.25,6.0594,0;6.75,5.1934,0;0,6.2604,0;8,4.9925,0;

Duplicates CHEMBL110214_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p7.sdf

Formula	C₂₂H₃₂N₄O₂
MW	384.52
InChIKey	FAMPXKRAIPNAHQ-MOXSGBMQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	0.4872
PSA	113.48
MR	113.092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.56334
PM7_Total_Energy_ev	-4455.82773
PM7_Electronic_Energy_ev	-39891.11816
PM7_Dipole_Debye	0.27533
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-14.477
PM7_LUMO_Energy_ev	-5.45
PM7_COSMO_Area_square_ang	404.07
PM7_COSMO_Volue_cubic_ang	515.37
PM7_Electron_Affinity_ev	5.45
PM7_Ionization_Energy_ev	14.477
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-9.9635
PM7_Electronigativity_ev	9.9635
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	10.997156558103468
OPENEYE_Name	[(1~{S})-2-[4-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]butylamino]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2ccccc2)[NH3+])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)NCCCCNC(=O)[C@@H](Cc1ccccc1)[NH3+])Cc1ccccc1
InChI	1/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/p+2/fC22H32N4O2/h23-26H/q+2
InChI_3D	1S/C22H30N4O2/c23-19(15-17-9-3-1-4-10-17)21(27)25-13-7-8-14-26-22(28)20(24)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,23-24H2,(H,25,27)(H,26,28)/p+2/t19-,20+
AuxInfo	1/1/N:1,2,3,4,5,6,17,18,7,8,9,10,19,20,15,16,11,12,21,22,13,14,23,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;;s17;s17;s18;s13s15;s14s16;s21;s22;s13s19;s14s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s26;s23;s24;/rC:;8,10.5029,0;-.8675,.4975,0;.8675,.4975,0;8.8675,10.0054,0;7.1325,10.0054,0;-.8675,1.5027,0;.8675,1.5027,0;8.8675,9.0002,0;7.1325,9.0002,0;0,2.0104,0;8,8.4925,0;1,4.7604,0;7,6.4925,0;0,3.7604,0;8,7.4925,0;3.5,5.6264,0;4.5,5.6264,0;2.5,5.6264,0;5.5,5.6264,0;0,4.7604,0;8,6.4925,0;0,5.7604,0;8,5.4925,0;1.5,5.6264,0;6.5,5.6264,0;1.5,3.8944,0;6.5,7.3585,0;0,-.5,0;8,11.0029,0;-1.3001,.2469,0;1.3001,.2469,0;9.3001,10.256,0;6.6999,10.256,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.3012,8.7514,0;6.6988,8.7514,0;-.5,3.7604,0;.5,3.7604,0;8.5,7.4925,0;7.5,7.4925,0;3.5,5.1264,0;3.5,6.1264,0;4.5,6.1264,0;4.5,5.1264,0;2.5,5.1264,0;2.5,6.1264,0;5.5,6.1264,0;5.5,5.1264,0;-.5,4.7604,0;8.5,6.4925,0;-.5,5.7604,0;.5,5.7604,0;8.5,5.4925,0;7.5,5.4925,0;1.25,6.0594,0;6.75,5.1934,0;0,6.2604,0;8,4.9925,0;
Duplicates	CHEMBL110214_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110214_p7.sdf