CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189328_p7 (2531394)

Formula C₁₈H₂₅N₄O

MW 313.42

InChIKey LOGXPFRBKSFILT-QZTOGRPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.0429

PSA 44.38

MR 94.7727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.92535

PM7_Total_Energy_ev -3579.60924

PM7_Electronic_Energy_ev -28237.79896

PM7_Dipole_Debye 14.23337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.592

PM7_LUMO_Energy_ev -4.416

PM7_COSMO_Area_square_ang 356.21

PM7_COSMO_Volue_cubic_ang 394.79

PM7_Electron_Affinity_ev 4.416

PM7_Ionization_Energy_ev 11.592

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -8.004

PM7_Electronigativity_ev 8.004

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 8.927538461538461

OPENEYE_Name (2~{R},4~{S},6~{R})-4-pentyl-10-phenyl-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1ccc(cc1)c2c3n(nn2)C4C[NH+](CC4OC3)CCCCC

Canonical_SMILES CCCCC[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccccc1

InChI 1/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/p+1/fC18H25N4O/h21H/q+1

InChI_3D 1S/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/p+1/t15-,17-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,3,17,4,5,18,10,11,9,6,12,8,13,7,19,20,22,21,23/E:(5,6)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;;s10;s11s12;;s14;s15;s16;s17;s7;d19;s8s12s20;s10s11s18;s9s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:-2.1469,2.9987,0;-1.1982,3.3151,0;-2.3529,2.0202,0;-.448,2.646,0;-1.6027,1.3511,0;-.6464,1.6607,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;9.8097,1.191,0;8.8316,.9831,0;7.8534,.7751,0;6.8753,.5672,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-2.52,3.3315,0;-1.0973,3.8048,0;-2.828,1.8641,0;.0263,2.8042,0;-1.7058,.8619,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;9.7057,1.6801,0;9.9137,.7019,0;10.2988,1.295,0;8.9355,.494,0;8.7276,1.4721,0;7.9574,.286,0;7.7494,1.2642,0;6.9793,.0781,0;6.7713,1.0562,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;

Duplicates CHEMBL5189328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p7.sdf

Formula	C₁₈H₂₅N₄O
MW	313.42
InChIKey	LOGXPFRBKSFILT-QZTOGRPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.0429
PSA	44.38
MR	94.7727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.92535
PM7_Total_Energy_ev	-3579.60924
PM7_Electronic_Energy_ev	-28237.79896
PM7_Dipole_Debye	14.23337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.592
PM7_LUMO_Energy_ev	-4.416
PM7_COSMO_Area_square_ang	356.21
PM7_COSMO_Volue_cubic_ang	394.79
PM7_Electron_Affinity_ev	4.416
PM7_Ionization_Energy_ev	11.592
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-8.004
PM7_Electronigativity_ev	8.004
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	8.927538461538461
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-pentyl-10-phenyl-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(cc1)c2c3n(nn2)C4C[NH+](CC4OC3)CCCCC
Canonical_SMILES	CCCCC[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccccc1
InChI	1/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/p+1/fC18H25N4O/h21H/q+1
InChI_3D	1S/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/p+1/t15-,17-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,3,17,4,5,18,10,11,9,6,12,8,13,7,19,20,22,21,23/E:(5,6)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;;s10;s11s12;;s14;s15;s16;s17;s7;d19;s8s12s20;s10s11s18;s9s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:-2.1469,2.9987,0;-1.1982,3.3151,0;-2.3529,2.0202,0;-.448,2.646,0;-1.6027,1.3511,0;-.6464,1.6607,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;9.8097,1.191,0;8.8316,.9831,0;7.8534,.7751,0;6.8753,.5672,0;5.8971,.3592,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-2.52,3.3315,0;-1.0973,3.8048,0;-2.828,1.8641,0;.0263,2.8042,0;-1.7058,.8619,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;9.7057,1.6801,0;9.9137,.7019,0;10.2988,1.295,0;8.9355,.494,0;8.7276,1.4721,0;7.9574,.286,0;7.7494,1.2642,0;6.9793,.0781,0;6.7713,1.0562,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;
Duplicates	CHEMBL5189328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p7.sdf