CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101021_p0_t1 (1082)

Formula C₁₅H₁₇N₄O₄

MW 317.32

InChIKey RXYWIPJKVNZWCZ-GWEUWOQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.8494

PSA 103.69

MR 94.4812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.29104

PM7_Total_Energy_ev -3987.55861

PM7_Electronic_Energy_ev -29075.64117

PM7_Dipole_Debye 22.21525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.239

PM7_LUMO_Energy_ev -4.354

PM7_COSMO_Area_square_ang 317.51

PM7_COSMO_Volue_cubic_ang 360.25

PM7_Electron_Affinity_ev 4.354

PM7_Ionization_Energy_ev 12.239

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -8.2965

PM7_Electronigativity_ev 8.2965

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 8.72947523779328

OPENEYE_Name (4-hydroxy-6-nitro-3-quinolyl)-(4-methylpiperazin-4-ium-1-yl)methanone

SMILES c1cc(cc2c1ncc(c2O)C(=O)N3CC[NH+](CC3)C)N(=O)=O

Canonical_SMILES O=C(c1cnc2c(c1O)cc(cc2)N(=O)=O)N1CC[NH+](CC1)C

InChI 1/C15H16N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)/p+1/fC15H17N4O4/h17,20H/q+1

InChI_3D 1S/C15H16N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)/p+1

AuxInfo 1/1/N:15,2,1,13,14,11,12,3,4,8,5,6,7,9,10,16,19,17,18,23,20,21,22/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:19.5/rA:40nCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1s5;s2d3;d5s6;s6;;;s11;s12;;s4d7;s10s11s12;s8;s13s14s15;d10;d18;d18;s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s23;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;2.6039,-.5053,0;4.9911,-.8908,0;6.7217,-.9029,0;5.8628,.6043,0;7.595,-.4052,0;6.736,1.102,0;9.3275,.2828,0;2.6125,1.5125,0;5.8599,-.3957,0;-.8653,-.5013,0;7.6064,.5997,0;4.9855,-1.8908,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;6.3975,-1.2835,0;7.0406,-1.288,0;5.694,1.075,0;5.37,.5194,0;7.7624,-.8764,0;8.0882,-.3231,0;7.0581,1.4844,0;6.416,1.4862,0;9.237,-.209,0;9.8192,.1923,0;9.418,.7745,0;7.7792,1.0689,0;3.0299,-1.7577,0;

Duplicates CHEMBL101021_p0_t1;CHEMBL101021_p7_t0;CHEMBL101021_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t1.sdf

Formula	C₁₅H₁₇N₄O₄
MW	317.32
InChIKey	RXYWIPJKVNZWCZ-GWEUWOQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.8494
PSA	103.69
MR	94.4812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.29104
PM7_Total_Energy_ev	-3987.55861
PM7_Electronic_Energy_ev	-29075.64117
PM7_Dipole_Debye	22.21525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.239
PM7_LUMO_Energy_ev	-4.354
PM7_COSMO_Area_square_ang	317.51
PM7_COSMO_Volue_cubic_ang	360.25
PM7_Electron_Affinity_ev	4.354
PM7_Ionization_Energy_ev	12.239
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-8.2965
PM7_Electronigativity_ev	8.2965
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	8.72947523779328
OPENEYE_Name	(4-hydroxy-6-nitro-3-quinolyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc(cc2c1ncc(c2O)C(=O)N3CC[NH+](CC3)C)N(=O)=O
Canonical_SMILES	O=C(c1cnc2c(c1O)cc(cc2)N(=O)=O)N1CC[NH+](CC1)C
InChI	1/C15H16N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)/p+1/fC15H17N4O4/h17,20H/q+1
InChI_3D	1S/C15H16N4O4/c1-17-4-6-18(7-5-17)15(21)12-9-16-13-3-2-10(19(22)23)8-11(13)14(12)20/h2-3,8-9H,4-7H2,1H3,(H,16,20)/p+1
AuxInfo	1/1/N:15,2,1,13,14,11,12,3,4,8,5,6,7,9,10,16,19,17,18,23,20,21,22/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:19.5/rA:40nCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1s5;s2d3;d5s6;s6;;;s11;s12;;s4d7;s10s11s12;s8;s13s14s15;d10;d18;d18;s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s23;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;2.6039,-.5053,0;4.9911,-.8908,0;6.7217,-.9029,0;5.8628,.6043,0;7.595,-.4052,0;6.736,1.102,0;9.3275,.2828,0;2.6125,1.5125,0;5.8599,-.3957,0;-.8653,-.5013,0;7.6064,.5997,0;4.9855,-1.8908,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;6.3975,-1.2835,0;7.0406,-1.288,0;5.694,1.075,0;5.37,.5194,0;7.7624,-.8764,0;8.0882,-.3231,0;7.0581,1.4844,0;6.416,1.4862,0;9.237,-.209,0;9.8192,.1923,0;9.418,.7745,0;7.7792,1.0689,0;3.0299,-1.7577,0;
Duplicates	CHEMBL101021_p0_t1;CHEMBL101021_p7_t0;CHEMBL101021_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101021_p0_t1.sdf