CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194535_m1_s0_p7 (2537151)

Formula C₁₇H₂₀N₅O₂

MW 326.38

InChIKey CGXFZKRACGIIQC-QDEYYULENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 3.6517

PSA 136.26

MR 96.0266

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.27925

PM7_Total_Energy_ev -3874.10986

PM7_Electronic_Energy_ev -26914.69483

PM7_Dipole_Debye 30.45564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -4.655

PM7_COSMO_Area_square_ang 367.09

PM7_COSMO_Volue_cubic_ang 389.55

PM7_Electron_Affinity_ev 4.655

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 4.641

PM7_Global_Hardness_ev 2.3205

PM7_Global_Softness_ev 0.43094160741219567

PM7_Chemical_Potential_ev -6.9755

PM7_Electronigativity_ev 6.9755

PM7_Back_Donation_Energy_ev -0.580125

PM7_Electrophilicity_ev 10.484292232277527

OPENEYE_Name [amino-[4-[[4-(4-aminoanilino)-4-oxo-butanoyl]amino]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)NC(=O)CCC(=O)Nc2ccc(cc2)N

Canonical_SMILES O=C(Nc1ccc(cc1)C(=[NH2])N)CCC(=O)Nc1ccc(cc1)N

InChI 1/C17H19N5O2/c18-12-3-7-14(8-4-12)22-16(24)10-9-15(23)21-13-5-1-11(2-6-13)17(19)20/h1-8H,9-10,18H2,(H3,19,20)(H,21,23)(H,22,24)/p+1/fC17H20N5O2/h21-22H,19-20H2/q+1

InChI_3D 1S/C17H20N5O2/c18-12-3-7-14(8-4-12)22-16(24)10-9-15(23)21-13-5-1-11(2-6-13)17(19)20/h1-8H,9-10,18-20H2,(H,21,23)(H,22,24)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,16,17,9,10,11,12,14,15,13,19,18,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;s14;s15s16;d13;s10;s13;s11s14;s12s15;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s22;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,9.5233,0;-2.5996,9.5233,0;-.8646,8.5181,0;-2.5996,8.5181,0;;-1.7321,10.0208,0;0,2.0104,0;-1.7321,8.0104,0;0,-1,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.866,-1.5,0;-1.7321,11.0208,0;-.866,-1.5,0;0,3.0104,0;-1.7321,7.0104,0;-1.7321,3.0104,0;0,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,9.7739,0;-3.0322,9.7739,0;-.4308,8.2694,0;-3.0333,8.2694,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.866,-2,0;-2.1651,11.2708,0;-1.299,11.2708,0;-.866,-2,0;-1.299,-1.25,0;.433,3.2604,0;-2.1651,6.7604,0;1.299,-1.25,0;

Duplicates CHEMBL5194535_m1_s0_p7;CHEMBL5222186_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194535_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194535_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194535_m1_s0_p7.sdf

Formula	C₁₇H₂₀N₅O₂
MW	326.38
InChIKey	CGXFZKRACGIIQC-QDEYYULENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	3.6517
PSA	136.26
MR	96.0266
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.27925
PM7_Total_Energy_ev	-3874.10986
PM7_Electronic_Energy_ev	-26914.69483
PM7_Dipole_Debye	30.45564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-4.655
PM7_COSMO_Area_square_ang	367.09
PM7_COSMO_Volue_cubic_ang	389.55
PM7_Electron_Affinity_ev	4.655
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	4.641
PM7_Global_Hardness_ev	2.3205
PM7_Global_Softness_ev	0.43094160741219567
PM7_Chemical_Potential_ev	-6.9755
PM7_Electronigativity_ev	6.9755
PM7_Back_Donation_Energy_ev	-0.580125
PM7_Electrophilicity_ev	10.484292232277527
OPENEYE_Name	[amino-[4-[[4-(4-aminoanilino)-4-oxo-butanoyl]amino]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)NC(=O)CCC(=O)Nc2ccc(cc2)N
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=[NH2])N)CCC(=O)Nc1ccc(cc1)N
InChI	1/C17H19N5O2/c18-12-3-7-14(8-4-12)22-16(24)10-9-15(23)21-13-5-1-11(2-6-13)17(19)20/h1-8H,9-10,18H2,(H3,19,20)(H,21,23)(H,22,24)/p+1/fC17H20N5O2/h21-22H,19-20H2/q+1
InChI_3D	1S/C17H20N5O2/c18-12-3-7-14(8-4-12)22-16(24)10-9-15(23)21-13-5-1-11(2-6-13)17(19)20/h1-8H,9-10,18-20H2,(H,21,23)(H,22,24)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,16,17,9,10,11,12,14,15,13,19,18,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;s14;s15s16;d13;s10;s13;s11s14;s12s15;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s22;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,9.5233,0;-2.5996,9.5233,0;-.8646,8.5181,0;-2.5996,8.5181,0;;-1.7321,10.0208,0;0,2.0104,0;-1.7321,8.0104,0;0,-1,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.866,-1.5,0;-1.7321,11.0208,0;-.866,-1.5,0;0,3.0104,0;-1.7321,7.0104,0;-1.7321,3.0104,0;0,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,9.7739,0;-3.0322,9.7739,0;-.4308,8.2694,0;-3.0333,8.2694,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.866,-2,0;-2.1651,11.2708,0;-1.299,11.2708,0;-.866,-2,0;-1.299,-1.25,0;.433,3.2604,0;-2.1651,6.7604,0;1.299,-1.25,0;
Duplicates	CHEMBL5194535_m1_s0_p7;CHEMBL5222186_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194535_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194535_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194535_m1_s0_p7.sdf