CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198321_m2 (2541241)

Formula C₁₆H₁₈N₄O₂

MW 298.34

InChIKey RVGZUPFMHTWADC-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

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 0.57

logP 3.5168

PSA 110.24

MR 88.2042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.83819

PM7_Total_Energy_ev -3544.32852

PM7_Electronic_Energy_ev -23615.50649

PM7_Dipole_Debye 0.57683

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.006

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 339.25

PM7_COSMO_Volue_cubic_ang 356.54

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 8.006

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -3.9495

PM7_Electronigativity_ev 3.9495

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 1.9226611919142118

OPENEYE_Name ~{N},~{N}'-bis(4-aminophenyl)butanediamide

SMILES c1cc(ccc1N)NC(=O)CCC(=O)Nc2ccc(cc2)N

Canonical_SMILES O=C(Nc1ccc(cc1)N)CCC(=O)Nc1ccc(cc1)N

InChI 1/C16H18N4O2/c17-11-1-5-13(6-2-11)19-15(21)9-10-16(22)20-14-7-3-12(18)4-8-14/h1-8H,9-10,17-18H2,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C16H18N4O2/c17-11-1-5-13(6-2-11)19-15(21)9-10-16(22)20-14-7-3-12(18)4-8-14/h1-8H,9-10,17-18H2,(H,19,21)(H,20,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,17,18,19,20,21,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14s15;s9;s10;s11s13;s12s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,9.5233,0;-2.5996,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,8.5181,0;-2.5996,8.5181,0;;-1.7321,10.0208,0;0,2.0104,0;-1.7321,8.0104,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,-1,0;-1.7321,11.0208,0;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;-.4319,9.7739,0;-3.0322,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.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;.433,-1.25,0;-.433,-1.25,0;-2.1651,11.2708,0;-1.299,11.2708,0;.433,3.2604,0;-2.1651,6.7604,0;

Duplicates CHEMBL5198321_m2;CHEMBL5222177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198321_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198321_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198321_m2.sdf

Formula	C₁₆H₁₈N₄O₂
MW	298.34
InChIKey	RVGZUPFMHTWADC-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
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	0.57
logP	3.5168
PSA	110.24
MR	88.2042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.83819
PM7_Total_Energy_ev	-3544.32852
PM7_Electronic_Energy_ev	-23615.50649
PM7_Dipole_Debye	0.57683
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.006
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	339.25
PM7_COSMO_Volue_cubic_ang	356.54
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	8.006
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-3.9495
PM7_Electronigativity_ev	3.9495
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	1.9226611919142118
OPENEYE_Name	~{N},~{N}'-bis(4-aminophenyl)butanediamide
SMILES	c1cc(ccc1N)NC(=O)CCC(=O)Nc2ccc(cc2)N
Canonical_SMILES	O=C(Nc1ccc(cc1)N)CCC(=O)Nc1ccc(cc1)N
InChI	1/C16H18N4O2/c17-11-1-5-13(6-2-11)19-15(21)9-10-16(22)20-14-7-3-12(18)4-8-14/h1-8H,9-10,17-18H2,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C16H18N4O2/c17-11-1-5-13(6-2-11)19-15(21)9-10-16(22)20-14-7-3-12(18)4-8-14/h1-8H,9-10,17-18H2,(H,19,21)(H,20,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,17,18,19,20,21,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14s15;s9;s10;s11s13;s12s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,9.5233,0;-2.5996,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,8.5181,0;-2.5996,8.5181,0;;-1.7321,10.0208,0;0,2.0104,0;-1.7321,8.0104,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,-1,0;-1.7321,11.0208,0;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;-.4319,9.7739,0;-3.0322,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.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;.433,-1.25,0;-.433,-1.25,0;-2.1651,11.2708,0;-1.299,11.2708,0;.433,3.2604,0;-2.1651,6.7604,0;
Duplicates	CHEMBL5198321_m2;CHEMBL5222177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198321_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198321_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198321_m2.sdf