CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100102_p7_t0 (105)

Formula C₁₈H₂₄N₄O₂

MW 328.41

InChIKey UMYFZKLEAHNEQZ-KSPHWCFLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 0.2299

PSA 106.21

MR 99.8729

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 331.00441

PM7_Total_Energy_ev -3854.26748

PM7_Electronic_Energy_ev -29531.69799

PM7_Dipole_Debye 37.12074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.251

PM7_LUMO_Energy_ev -7.353

PM7_COSMO_Area_square_ang 368.76

PM7_COSMO_Volue_cubic_ang 404.85

PM7_Electron_Affinity_ev 7.353

PM7_Ionization_Energy_ev 13.251

PM7_Energy_Gap_ev 5.898

PM7_Global_Hardness_ev 2.949

PM7_Global_Softness_ev 0.339097999321804

PM7_Chemical_Potential_ev -10.302

PM7_Electronigativity_ev 10.302

PM7_Back_Donation_Energy_ev -0.73725

PM7_Electrophilicity_ev 17.99443947100712

OPENEYE_Name 6-azaniumylhexyl-[4-(1~{H}-indol-2-yl)-2,5-dioxo-pyrrol-3-yl]ammonium

SMILES c1ccc2c(c1)cc([nH]2)C3=C(C(=O)NC3=O)[NH2+]CCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCC[NH2+]C1=C(c2cc3c([nH]2)cccc3)C(=O)NC1=O

InChI 1/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)/p+2/fC18H24N4O2/h19,22H,20H2/q+2

InChI_3D 1S/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)/p+2

AuxInfo 1/1/N:13,14,1,2,15,16,3,4,17,18,5,6,7,8,9,10,11,12,21,22,19,20,23,24/F:m/rA:48nCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;d9;s9;s10;;s13;s13;s14;s15;s16;s7s8;s11s12;s17;s10s18;d11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.8756,-.3071,0;4.8746,1.3106,0;5.8284,.0014,0;3.3313,-5.0626,0;3.6401,-4.1115,0;3.0224,-6.0137,0;3.949,-3.1604,0;2.7135,-6.9648,0;4.2579,-2.2093,0;2.6938,1.3169,0;5.8275,1.006,0;2.4047,-7.9159,0;4.5667,-1.2582,0;4.5638,2.2611,0;6.6374,-.5864,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;2.8557,-4.9082,0;3.8068,-5.217,0;4.1157,-4.2659,0;3.1646,-3.9571,0;2.5469,-5.8593,0;3.498,-6.1681,0;4.4245,-3.3148,0;3.4734,-3.006,0;2.238,-6.8104,0;3.1891,-7.1192,0;4.7334,-2.3637,0;3.7823,-2.0548,0;2.8483,1.7924,0;6.2311,1.3011,0;1.9291,-7.7615,0;2.8802,-8.0704,0;4.0912,-1.1037,0;2.2503,-8.3915,0;5.0423,-1.4126,0;

Duplicates CHEMBL100102_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p7_t0.sdf

Formula	C₁₈H₂₄N₄O₂
MW	328.41
InChIKey	UMYFZKLEAHNEQZ-KSPHWCFLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	0.2299
PSA	106.21
MR	99.8729
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	331.00441
PM7_Total_Energy_ev	-3854.26748
PM7_Electronic_Energy_ev	-29531.69799
PM7_Dipole_Debye	37.12074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.251
PM7_LUMO_Energy_ev	-7.353
PM7_COSMO_Area_square_ang	368.76
PM7_COSMO_Volue_cubic_ang	404.85
PM7_Electron_Affinity_ev	7.353
PM7_Ionization_Energy_ev	13.251
PM7_Energy_Gap_ev	5.898
PM7_Global_Hardness_ev	2.949
PM7_Global_Softness_ev	0.339097999321804
PM7_Chemical_Potential_ev	-10.302
PM7_Electronigativity_ev	10.302
PM7_Back_Donation_Energy_ev	-0.73725
PM7_Electrophilicity_ev	17.99443947100712
OPENEYE_Name	6-azaniumylhexyl-[4-(1~{H}-indol-2-yl)-2,5-dioxo-pyrrol-3-yl]ammonium
SMILES	c1ccc2c(c1)cc([nH]2)C3=C(C(=O)NC3=O)[NH2+]CCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCC[NH2+]C1=C(c2cc3c([nH]2)cccc3)C(=O)NC1=O
InChI	1/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)/p+2/fC18H24N4O2/h19,22H,20H2/q+2
InChI_3D	1S/C18H22N4O2/c19-9-5-1-2-6-10-20-16-15(17(23)22-18(16)24)14-11-12-7-3-4-8-13(12)21-14/h3-4,7-8,11,21H,1-2,5-6,9-10,19H2,(H2,20,22,23,24)/p+2
AuxInfo	1/1/N:13,14,1,2,15,16,3,4,17,18,5,6,7,8,9,10,11,12,21,22,19,20,23,24/F:m/rA:48nCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;d9;s9;s10;;s13;s13;s14;s15;s16;s7s8;s11s12;s17;s10s18;d11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.8756,-.3071,0;4.8746,1.3106,0;5.8284,.0014,0;3.3313,-5.0626,0;3.6401,-4.1115,0;3.0224,-6.0137,0;3.949,-3.1604,0;2.7135,-6.9648,0;4.2579,-2.2093,0;2.6938,1.3169,0;5.8275,1.006,0;2.4047,-7.9159,0;4.5667,-1.2582,0;4.5638,2.2611,0;6.6374,-.5864,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;2.8557,-4.9082,0;3.8068,-5.217,0;4.1157,-4.2659,0;3.1646,-3.9571,0;2.5469,-5.8593,0;3.498,-6.1681,0;4.4245,-3.3148,0;3.4734,-3.006,0;2.238,-6.8104,0;3.1891,-7.1192,0;4.7334,-2.3637,0;3.7823,-2.0548,0;2.8483,1.7924,0;6.2311,1.3011,0;1.9291,-7.7615,0;2.8802,-8.0704,0;4.0912,-1.1037,0;2.2503,-8.3915,0;5.0423,-1.4126,0;
Duplicates	CHEMBL100102_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100102_p7_t0.sdf