CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105886_p0_t1 (6140)

Formula C₁₆H₁₉N₄O

MW 283.35

InChIKey XQGAZAXHPOXVPK-YOTIAGBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.7772

PSA 85.42

MR 85.141

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.96411

PM7_Total_Energy_ev -3255.84965

PM7_Electronic_Energy_ev -23816.53149

PM7_Dipole_Debye 14.71675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.928

PM7_LUMO_Energy_ev -3.337

PM7_COSMO_Area_square_ang 314.14

PM7_COSMO_Volue_cubic_ang 338.96

PM7_Electron_Affinity_ev 3.337

PM7_Ionization_Energy_ev 10.928

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -7.1325

PM7_Electronigativity_ev 7.1325

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 6.701693617441707

OPENEYE_Name 3-[(1-methyl-9~{H}-pyrido[3,4-b]indole-3-carbonyl)amino]propylammonium

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)C)C(=O)NCCC[NH3+]

Canonical_SMILES [NH3+]CCCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2

InChI 1/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,20H,4,7-8,17H2,1H3,(H,18,21)/p+1/fC16H19N4O/h17-18H/q+1

InChI_3D 1S/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,20H,4,7-8,17H2,1H3,(H,18,21)/p+1

AuxInfo 1/1/N:13,1,2,14,3,4,16,15,5,11,6,7,8,10,9,12,20,19,17,18,21/F:m/rA:40nCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s10;s11;;s14;s14;d10s11;s8s9;s12s15;s16;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;4.2571,2.6558,0;6.0059,-3.1802,0;5.3373,-2.4367,0;6.6746,-3.9238,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;7.3433,-4.6673,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;5.6342,-3.5146,0;6.3777,-2.8459,0;5.709,-2.1023,0;4.9655,-2.771,0;6.3028,-4.2581,0;7.0464,-3.5894,0;2.1548,2.5893,0;4.1794,-1.7968,0;6.9715,-5.0017,0;7.7151,-4.333,0;7.6776,-5.0391,0;

Duplicates CHEMBL105886_p0_t1;CHEMBL105886_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t1.sdf

Formula	C₁₆H₁₉N₄O
MW	283.35
InChIKey	XQGAZAXHPOXVPK-YOTIAGBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.7772
PSA	85.42
MR	85.141
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.96411
PM7_Total_Energy_ev	-3255.84965
PM7_Electronic_Energy_ev	-23816.53149
PM7_Dipole_Debye	14.71675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.928
PM7_LUMO_Energy_ev	-3.337
PM7_COSMO_Area_square_ang	314.14
PM7_COSMO_Volue_cubic_ang	338.96
PM7_Electron_Affinity_ev	3.337
PM7_Ionization_Energy_ev	10.928
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-7.1325
PM7_Electronigativity_ev	7.1325
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	6.701693617441707
OPENEYE_Name	3-[(1-methyl-9~{H}-pyrido[3,4-b]indole-3-carbonyl)amino]propylammonium
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)C)C(=O)NCCC[NH3+]
Canonical_SMILES	[NH3+]CCCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
InChI	1/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,20H,4,7-8,17H2,1H3,(H,18,21)/p+1/fC16H19N4O/h17-18H/q+1
InChI_3D	1S/C16H18N4O/c1-10-15-12(11-5-2-3-6-13(11)20-15)9-14(19-10)16(21)18-8-4-7-17/h2-3,5-6,9,20H,4,7-8,17H2,1H3,(H,18,21)/p+1
AuxInfo	1/1/N:13,1,2,14,3,4,16,15,5,11,6,7,8,10,9,12,20,19,17,18,21/F:m/rA:40nCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5;d9;s10;s11;;s14;s14;d10s11;s8s9;s12s15;s16;d12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;4.2571,2.6558,0;6.0059,-3.1802,0;5.3373,-2.4367,0;6.6746,-3.9238,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;7.3433,-4.6673,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;5.6342,-3.5146,0;6.3777,-2.8459,0;5.709,-2.1023,0;4.9655,-2.771,0;6.3028,-4.2581,0;7.0464,-3.5894,0;2.1548,2.5893,0;4.1794,-1.7968,0;6.9715,-5.0017,0;7.7151,-4.333,0;7.6776,-5.0391,0;
Duplicates	CHEMBL105886_p0_t1;CHEMBL105886_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105886_p0_t1.sdf