CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105532_s0_p7 (5738)

Formula C₂₃H₂₅N₄O₂

MW 389.48

InChIKey FJEAIYBDDQAFGU-AVFFODBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.5995

PSA 115.51

MR 117.587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.82346

PM7_Total_Energy_ev -4490.09524

PM7_Electronic_Energy_ev -37472.51547

PM7_Dipole_Debye 19.74799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev -4.521

PM7_COSMO_Area_square_ang 409.34

PM7_COSMO_Volue_cubic_ang 475.79

PM7_Electron_Affinity_ev 4.521

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 5.773

PM7_Global_Hardness_ev 2.8865

PM7_Global_Softness_ev 0.3464403256539061

PM7_Chemical_Potential_ev -7.4075

PM7_Electronigativity_ev 7.4075

PM7_Back_Donation_Energy_ev -0.721625

PM7_Electrophilicity_ev 9.5047732981119

OPENEYE_Name (2~{S})-2-[3-[3-[amino(azaniumylidene)methyl]phenyl]phenyl]-5-(pyridin-1-ium-4-ylamino)pentanoate

SMILES c1cc(cc(c1)C(=[NH2+])N)c2cccc(c2)C(C(=O)[O-])CCCNc3cc[nH+]cc3

Canonical_SMILES OC(=O)[C@H](c1cccc(c1)c1cccc(c1)C(=[NH2])N)CCCNc1cc[nH+]cc1

InChI 1/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/p+1/fC23H25N4O2/h26-27H,24-25H2/q+1

InChI_3D 1S/C23H25N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11,24-25H2,(H,26,27)(H,28,29)/p+1/t21-/m0/s1

AuxInfo 1/1/N:2,1,20,4,3,6,5,21,7,8,22,11,12,10,9,14,13,16,15,17,23,18,19,25,26,24,27,28,29/E:(9,10)(12,13)(24,25)(28,29)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;s8;s3d9;s4d10s13;d5s9;d6s10;s7d8;s15;;;s20;s20;s16s19s21;s11d12;d18;s18;s17s22;d19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s25;s26;s26;s27;s24;s25;/rC:-8.3494,-1.474,0;-4.3443,.2595,0;-7.3494,-1.4711,0;-5.3443,.2566,0;-8.852,-.6035,0;-3.8417,-.611,0;-.8675,.4975,0;.8675,.4975,0;-7.3494,.264,0;-5.3442,-1.4785,0;-.8675,1.5027,0;.8675,1.5027,0;-6.8468,-.6065,0;-5.8468,-.608,0;-8.3546,.2699,0;-4.3391,-1.4845,0;;-8.8546,1.1359,0;-2.9641,-3.866,0;-1.7321,-2,0;-2.5981,-2.5,0;-.866,-1.5,0;-3.4641,-3,0;0,2.0104,0;-8.3546,2.002,0;-9.8546,1.1359,0;0,-1,0;-1.9641,-3.866,0;-3.4641,-4.7321,0;-8.5988,-1.9074,0;-4.0949,.6929,0;-7.0994,-1.9042,0;-5.5943,.6896,0;-9.352,-.605,0;-3.3417,-.6095,0;-1.3001,.2469,0;1.3001,.2469,0;-7.0982,.6963,0;-5.5955,-1.9108,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-3.8971,-3.25,0;-8.6046,2.435,0;-10.1046,.7029,0;-10.1046,1.569,0;.433,-1.25,0;0,2.5104,0;-7.8546,2.002,0;

Duplicates CHEMBL105532_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p7.sdf

Formula	C₂₃H₂₅N₄O₂
MW	389.48
InChIKey	FJEAIYBDDQAFGU-AVFFODBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.5995
PSA	115.51
MR	117.587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.82346
PM7_Total_Energy_ev	-4490.09524
PM7_Electronic_Energy_ev	-37472.51547
PM7_Dipole_Debye	19.74799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	-4.521
PM7_COSMO_Area_square_ang	409.34
PM7_COSMO_Volue_cubic_ang	475.79
PM7_Electron_Affinity_ev	4.521
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	5.773
PM7_Global_Hardness_ev	2.8865
PM7_Global_Softness_ev	0.3464403256539061
PM7_Chemical_Potential_ev	-7.4075
PM7_Electronigativity_ev	7.4075
PM7_Back_Donation_Energy_ev	-0.721625
PM7_Electrophilicity_ev	9.5047732981119
OPENEYE_Name	(2~{S})-2-[3-[3-[amino(azaniumylidene)methyl]phenyl]phenyl]-5-(pyridin-1-ium-4-ylamino)pentanoate
SMILES	c1cc(cc(c1)C(=[NH2+])N)c2cccc(c2)C(C(=O)[O-])CCCNc3cc[nH+]cc3
Canonical_SMILES	OC(=O)[C@H](c1cccc(c1)c1cccc(c1)C(=[NH2])N)CCCNc1cc[nH+]cc1
InChI	1/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/p+1/fC23H25N4O2/h26-27H,24-25H2/q+1
InChI_3D	1S/C23H25N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11,24-25H2,(H,26,27)(H,28,29)/p+1/t21-/m0/s1
AuxInfo	1/1/N:2,1,20,4,3,6,5,21,7,8,22,11,12,10,9,14,13,16,15,17,23,18,19,25,26,24,27,28,29/E:(9,10)(12,13)(24,25)(28,29)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;s8;s3d9;s4d10s13;d5s9;d6s10;s7d8;s15;;;s20;s20;s16s19s21;s11d12;d18;s18;s17s22;d19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s25;s26;s26;s27;s24;s25;/rC:-8.3494,-1.474,0;-4.3443,.2595,0;-7.3494,-1.4711,0;-5.3443,.2566,0;-8.852,-.6035,0;-3.8417,-.611,0;-.8675,.4975,0;.8675,.4975,0;-7.3494,.264,0;-5.3442,-1.4785,0;-.8675,1.5027,0;.8675,1.5027,0;-6.8468,-.6065,0;-5.8468,-.608,0;-8.3546,.2699,0;-4.3391,-1.4845,0;;-8.8546,1.1359,0;-2.9641,-3.866,0;-1.7321,-2,0;-2.5981,-2.5,0;-.866,-1.5,0;-3.4641,-3,0;0,2.0104,0;-8.3546,2.002,0;-9.8546,1.1359,0;0,-1,0;-1.9641,-3.866,0;-3.4641,-4.7321,0;-8.5988,-1.9074,0;-4.0949,.6929,0;-7.0994,-1.9042,0;-5.5943,.6896,0;-9.352,-.605,0;-3.3417,-.6095,0;-1.3001,.2469,0;1.3001,.2469,0;-7.0982,.6963,0;-5.5955,-1.9108,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-3.8971,-3.25,0;-8.6046,2.435,0;-10.1046,.7029,0;-10.1046,1.569,0;.433,-1.25,0;0,2.5104,0;-7.8546,2.002,0;
Duplicates	CHEMBL105532_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p7.sdf