CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194899_p7 (2537552)

Formula C₁₈H₁₉N₄O

MW 307.37

InChIKey IOFDVGHFGKFHPV-KBQOUBMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.09058

PSA 90.35

MR 90.1141

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.70481

PM7_Total_Energy_ev -3499.16778

PM7_Electronic_Energy_ev -26247.44909

PM7_Dipole_Debye 18.34124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.773

PM7_LUMO_Energy_ev -4.984

PM7_COSMO_Area_square_ang 344.11

PM7_COSMO_Volue_cubic_ang 379.66

PM7_Electron_Affinity_ev 4.984

PM7_Ionization_Energy_ev 11.773

PM7_Energy_Gap_ev 6.789

PM7_Global_Hardness_ev 3.3945

PM7_Global_Softness_ev 0.29459419649432905

PM7_Chemical_Potential_ev -8.3785

PM7_Electronigativity_ev 8.3785

PM7_Back_Donation_Energy_ev -0.848625

PM7_Electrophilicity_ev 10.340147628516718

OPENEYE_Name [(1~{S})-1-(4-cyano-6-oxazol-5-yl-2-quinolyl)-3-methyl-butyl]ammonium

SMILES C(#N)c1cc(nc2c1cc(cc2)c3cnco3)C(CC(C)C)[NH3+]

Canonical_SMILES N#Cc1cc(nc2c1cc(cc2)c1cnco1)[C@H](CC(C)C)[NH3+]

InChI 1/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3/p+1/fC18H19N4O/h20H/q+1

InChI_3D 1S/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,15,2,3,16,5,4,1,6,7,18,10,8,9,17,11,13,12,19,22,20,21,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4;s5s8;s2d5;s3d9;d6s10;s4;;;;s13s16;s14s15s16;t1;s6d7;s11d13;s17;s7s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s22;s22;/rC:2.5983,-1.5053,0;0,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;.8707,-.4993,0;-1.7782,-.0931,0;-1.9477,-1.706,0;2.6039,-.5053,0;1.7371,0,0;;1.7414,1.0089,0;-.8653,-.5013,0;3.4848,1.0014,0;4.2314,3.7295,0;2.8674,4.1028,0;3.8581,2.3655,0;4.3535,1.4968,0;3.3627,3.2341,0;2.5927,-2.5053,0;-2.4475,-.838,0;2.6125,1.5125,0;5.2222,1.9921,0;-.9654,-1.4965,0;-.4338,1.2576,0;.8707,2.0185,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8821,.396,0;-2.1512,-2.1628,0;4.4791,3.2952,0;3.9837,4.1638,0;4.6658,3.9772,0;3.3017,4.3505,0;2.433,3.8551,0;2.6197,4.5372,0;3.4238,2.1178,0;4.2924,2.6131,0;4.6012,1.0624,0;2.9284,2.9864,0;4.9745,2.4265,0;5.4698,1.5578,0;5.6565,2.2398,0;

Duplicates CHEMBL5194899_p7;CHEMBL5204563_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p7.sdf

Formula	C₁₈H₁₉N₄O
MW	307.37
InChIKey	IOFDVGHFGKFHPV-KBQOUBMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.09058
PSA	90.35
MR	90.1141
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.70481
PM7_Total_Energy_ev	-3499.16778
PM7_Electronic_Energy_ev	-26247.44909
PM7_Dipole_Debye	18.34124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.773
PM7_LUMO_Energy_ev	-4.984
PM7_COSMO_Area_square_ang	344.11
PM7_COSMO_Volue_cubic_ang	379.66
PM7_Electron_Affinity_ev	4.984
PM7_Ionization_Energy_ev	11.773
PM7_Energy_Gap_ev	6.789
PM7_Global_Hardness_ev	3.3945
PM7_Global_Softness_ev	0.29459419649432905
PM7_Chemical_Potential_ev	-8.3785
PM7_Electronigativity_ev	8.3785
PM7_Back_Donation_Energy_ev	-0.848625
PM7_Electrophilicity_ev	10.340147628516718
OPENEYE_Name	[(1~{S})-1-(4-cyano-6-oxazol-5-yl-2-quinolyl)-3-methyl-butyl]ammonium
SMILES	C(#N)c1cc(nc2c1cc(cc2)c3cnco3)C(CC(C)C)[NH3+]
Canonical_SMILES	N#Cc1cc(nc2c1cc(cc2)c1cnco1)[C@H](CC(C)C)[NH3+]
InChI	1/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3/p+1/fC18H19N4O/h20H/q+1
InChI_3D	1S/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,15,2,3,16,5,4,1,6,7,18,10,8,9,17,11,13,12,19,22,20,21,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4;s5s8;s2d5;s3d9;d6s10;s4;;;;s13s16;s14s15s16;t1;s6d7;s11d13;s17;s7s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s22;s22;/rC:2.5983,-1.5053,0;0,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;.8707,-.4993,0;-1.7782,-.0931,0;-1.9477,-1.706,0;2.6039,-.5053,0;1.7371,0,0;;1.7414,1.0089,0;-.8653,-.5013,0;3.4848,1.0014,0;4.2314,3.7295,0;2.8674,4.1028,0;3.8581,2.3655,0;4.3535,1.4968,0;3.3627,3.2341,0;2.5927,-2.5053,0;-2.4475,-.838,0;2.6125,1.5125,0;5.2222,1.9921,0;-.9654,-1.4965,0;-.4338,1.2576,0;.8707,2.0185,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8821,.396,0;-2.1512,-2.1628,0;4.4791,3.2952,0;3.9837,4.1638,0;4.6658,3.9772,0;3.3017,4.3505,0;2.433,3.8551,0;2.6197,4.5372,0;3.4238,2.1178,0;4.2924,2.6131,0;4.6012,1.0624,0;2.9284,2.9864,0;4.9745,2.4265,0;5.4698,1.5578,0;5.6565,2.2398,0;
Duplicates	CHEMBL5194899_p7;CHEMBL5204563_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p7.sdf