CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103278_p0_t1 (3381)

Formula C₂₃H₂₇N₄O₃

MW 407.49

InChIKey MZNYHTOYWYLUGI-YGUXIONONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.8824

PSA 79.73

MR 125.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.99267

PM7_Total_Energy_ev -4813.31092

PM7_Electronic_Energy_ev -39362.47502

PM7_Dipole_Debye 17.63842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.034

PM7_LUMO_Energy_ev -4.075

PM7_COSMO_Area_square_ang 444.63

PM7_COSMO_Volue_cubic_ang 490.99

PM7_Electron_Affinity_ev 4.075

PM7_Ionization_Energy_ev 11.034

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -7.5545

PM7_Electronigativity_ev 7.5545

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 8.200958506969393

OPENEYE_Name ethyl 3-[4-(5-oxo-7-phenyl-8~{H}-1,8-naphthyridin-2-yl)piperazin-1-ium-1-yl]propanoate

SMILES c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CC[NH+](CC4)CCC(=O)OCC

Canonical_SMILES CCOC(=O)CC[NH+]1CCN(CC1)c1ccc2c(n1)[nH]c(cc2=O)c1ccccc1

InChI 1/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1/fC23H27N4O3/h24,26H/q+1

InChI_3D 1S/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1

AuxInfo 1/1/N:20,23,1,2,3,4,5,6,7,21,22,18,19,16,17,12,8,9,13,14,10,15,11,25,24,27,26,28,29,30/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s8d12;s9s12;;;;s16;s17;;s15;s21;s20;d10s11;s11s13;s10s16s17;s18s19s22;d14;d15;s15s23;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;;4.3535,1.4968,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;-6.3012,1.837,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-8.6065,.5388,0;-5.3172,2.0155,0;-4.3333,2.194,0;-7.6225,.7172,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;-6.9477,2.5999,0;-6.6386,.8957,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-8.5172,.0468,0;-8.6957,1.0307,0;-9.0984,.4495,0;-5.4064,2.5075,0;-5.228,1.5235,0;-4.4225,2.6859,0;-4.244,1.702,0;-7.7118,1.2092,0;-7.5333,.2253,0;2.614,2.0125,0;-2.7829,2.9759,0;

Duplicates CHEMBL103278_p0_t1;CHEMBL103278_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t1.sdf

Formula	C₂₃H₂₇N₄O₃
MW	407.49
InChIKey	MZNYHTOYWYLUGI-YGUXIONONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.8824
PSA	79.73
MR	125.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.99267
PM7_Total_Energy_ev	-4813.31092
PM7_Electronic_Energy_ev	-39362.47502
PM7_Dipole_Debye	17.63842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.034
PM7_LUMO_Energy_ev	-4.075
PM7_COSMO_Area_square_ang	444.63
PM7_COSMO_Volue_cubic_ang	490.99
PM7_Electron_Affinity_ev	4.075
PM7_Ionization_Energy_ev	11.034
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-7.5545
PM7_Electronigativity_ev	7.5545
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	8.200958506969393
OPENEYE_Name	ethyl 3-[4-(5-oxo-7-phenyl-8~{H}-1,8-naphthyridin-2-yl)piperazin-1-ium-1-yl]propanoate
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(nc3[nH]2)N4CC[NH+](CC4)CCC(=O)OCC
Canonical_SMILES	CCOC(=O)CC[NH+]1CCN(CC1)c1ccc2c(n1)[nH]c(cc2=O)c1ccccc1
InChI	1/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1/fC23H27N4O3/h24,26H/q+1
InChI_3D	1S/C23H26N4O3/c1-2-30-22(29)10-11-26-12-14-27(15-13-26)21-9-8-18-20(28)16-19(24-23(18)25-21)17-6-4-3-5-7-17/h3-9,16H,2,10-15H2,1H3,(H,24,25,28)/p+1
AuxInfo	1/1/N:20,23,1,2,3,4,5,6,7,21,22,18,19,16,17,12,8,9,13,14,10,15,11,25,24,27,26,28,29,30/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;;s8d12;s9s12;;;;s16;s17;;s15;s21;s20;d10s11;s11s13;s10s16s17;s18s19s22;d14;d15;s15s23;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;;4.3535,1.4968,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;-6.3012,1.837,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-8.6065,.5388,0;-5.3172,2.0155,0;-4.3333,2.194,0;-7.6225,.7172,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;-6.9477,2.5999,0;-6.6386,.8957,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-8.5172,.0468,0;-8.6957,1.0307,0;-9.0984,.4495,0;-5.4064,2.5075,0;-5.228,1.5235,0;-4.4225,2.6859,0;-4.244,1.702,0;-7.7118,1.2092,0;-7.5333,.2253,0;2.614,2.0125,0;-2.7829,2.9759,0;
Duplicates	CHEMBL103278_p0_t1;CHEMBL103278_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103278_p0_t1.sdf