CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189968_p0_t1 (2532121)

Formula C₁₅H₂₀N₃O

MW 258.34

InChIKey SJMUDIQMFZFLAQ-MRKPFQHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.3655

PSA 40.54

MR 86.0404

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.30978

PM7_Total_Energy_ev -2959.90588

PM7_Electronic_Energy_ev -21658.40222

PM7_Dipole_Debye 4.35665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.028

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 287.44

PM7_COSMO_Volue_cubic_ang 324.26

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 12.028

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -7.8975

PM7_Electronigativity_ev 7.8975

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 7.549994704030989

OPENEYE_Name 3-[(4-methylpiperazin-1-ium-1-yl)methyl]-1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)c(c[nH]2)C[NH+]3CCN(CC3)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1c[nH]c2c(c1=O)cccc2

InChI 1/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)/p+1/fC15H20N3O/h16,18H/q+1

InChI_3D 1S/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)/p+1

AuxInfo 1/1/N:14,1,2,3,4,10,11,12,13,7,15,9,5,6,8,16,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;;;s10;s11;;s9;s6s7;s10s11s14;s12s13s15;d8;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;5.5436,-3.1114,0;7.1782,-2.5304,0;5.207,-2.1643,0;6.8416,-1.5833,0;6.8625,-4.232,0;4.3437,-.5122,0;2.6125,1.5125,0;6.5276,-3.2897,0;5.8543,-1.3956,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.5408,-3.6114,0;5.0507,-3.195,0;7.6133,-2.284,0;7.496,-2.9164,0;4.7726,-2.4119,0;4.887,-1.7801,0;6.8473,-1.0834,0;7.3348,-1.5012,0;6.3914,-4.3995,0;7.3336,-4.0645,0;7.03,-4.7031,0;4.5961,-.0805,0;4.0913,-.9438,0;2.614,2.0125,0;6.0298,-.9274,0;

Duplicates CHEMBL5189968_p0_t1;CHEMBL5189968_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t1.sdf

Formula	C₁₅H₂₀N₃O
MW	258.34
InChIKey	SJMUDIQMFZFLAQ-MRKPFQHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.3655
PSA	40.54
MR	86.0404
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.30978
PM7_Total_Energy_ev	-2959.90588
PM7_Electronic_Energy_ev	-21658.40222
PM7_Dipole_Debye	4.35665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.028
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	287.44
PM7_COSMO_Volue_cubic_ang	324.26
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	12.028
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-7.8975
PM7_Electronigativity_ev	7.8975
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	7.549994704030989
OPENEYE_Name	3-[(4-methylpiperazin-1-ium-1-yl)methyl]-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c(c[nH]2)C[NH+]3CCN(CC3)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1c[nH]c2c(c1=O)cccc2
InChI	1/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)/p+1/fC15H20N3O/h16,18H/q+1
InChI_3D	1S/C15H19N3O/c1-17-6-8-18(9-7-17)11-12-10-16-14-5-3-2-4-13(14)15(12)19/h2-5,10H,6-9,11H2,1H3,(H,16,19)/p+1
AuxInfo	1/1/N:14,1,2,3,4,10,11,12,13,7,15,9,5,6,8,16,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;;;s10;s11;;s9;s6s7;s10s11s14;s12s13s15;d8;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;5.5436,-3.1114,0;7.1782,-2.5304,0;5.207,-2.1643,0;6.8416,-1.5833,0;6.8625,-4.232,0;4.3437,-.5122,0;2.6125,1.5125,0;6.5276,-3.2897,0;5.8543,-1.3956,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.5408,-3.6114,0;5.0507,-3.195,0;7.6133,-2.284,0;7.496,-2.9164,0;4.7726,-2.4119,0;4.887,-1.7801,0;6.8473,-1.0834,0;7.3348,-1.5012,0;6.3914,-4.3995,0;7.3336,-4.0645,0;7.03,-4.7031,0;4.5961,-.0805,0;4.0913,-.9438,0;2.614,2.0125,0;6.0298,-.9274,0;
Duplicates	CHEMBL5189968_p0_t1;CHEMBL5189968_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189968_p0_t1.sdf