CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112231_s0_p7 (13394)

Formula C₁₈H₂₃N₄O₃

MW 343.4

InChIKey DTDXKOSFJQTCAQ-QSGDYQBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 1.6591

PSA 104.12

MR 102.033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.40562

PM7_Total_Energy_ev -4145.5202

PM7_Electronic_Energy_ev -31793.94865

PM7_Dipole_Debye 7.89392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.652

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 365.47

PM7_COSMO_Volue_cubic_ang 407.23

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 11.652

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -7.6815

PM7_Electronigativity_ev 7.6815

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 7.430480071779373

OPENEYE_Name 2-hydroxy-5-[(1~{R})-1-hydroxy-2-[4-(2-pyridyl)piperazin-1-ium-1-yl]ethyl]benzamide

SMILES c1ccnc(c1)N2CC[NH+](CC2)CC(c3ccc(c(c3)C(=O)N)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)C(=O)N)O)C[NH+]1CCN(CC1)c1ccccn1

InChI 1/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/p+1/fC18H23N4O3/h21H,19H2/q+1

InChI_3D 1S/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,2,5,3,4,7,15,16,13,14,6,17,9,8,10,18,11,12,22,19,21,20,24,25,23/E:(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;;;s13;s14;;s9s17;d7s11;s11s13s14;s15s16s17;s12;d12;s10;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s24;s25;s21;/rC:;-.8675,.4975,0;5.7505,6.6924,0;6.0953,7.6366,0;.8675,.4975,0;4.1208,7.2875,0;-.8675,1.5027,0;4.4655,8.2317,0;4.765,6.5226,0;5.4546,8.4111,0;.8675,1.5027,0;3.8213,8.9965,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;4.0791,4.644,0;4.422,5.5833,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.1615,9.9369,0;2.8368,8.821,0;5.7975,9.3504,0;5.3614,5.2403,0;0,-.5,0;-1.3001,.2469,0;6.071,6.3086,0;6.588,7.7215,0;1.3001,.2469,0;3.6284,7.2005,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;4.5487,4.4725,0;3.6094,4.8154,0;3.9524,5.7548,0;4.6537,10.0246,0;3.8394,10.3193,0;6.29,9.4367,0;5.4477,4.7478,0;3.9708,2.9109,0;

Duplicates CHEMBL112231_s0_p7;CHEMBL1203112_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p7.sdf

Formula	C₁₈H₂₃N₄O₃
MW	343.4
InChIKey	DTDXKOSFJQTCAQ-QSGDYQBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	1.6591
PSA	104.12
MR	102.033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.40562
PM7_Total_Energy_ev	-4145.5202
PM7_Electronic_Energy_ev	-31793.94865
PM7_Dipole_Debye	7.89392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.652
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	365.47
PM7_COSMO_Volue_cubic_ang	407.23
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	11.652
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-7.6815
PM7_Electronigativity_ev	7.6815
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	7.430480071779373
OPENEYE_Name	2-hydroxy-5-[(1~{R})-1-hydroxy-2-[4-(2-pyridyl)piperazin-1-ium-1-yl]ethyl]benzamide
SMILES	c1ccnc(c1)N2CC[NH+](CC2)CC(c3ccc(c(c3)C(=O)N)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)C(=O)N)O)C[NH+]1CCN(CC1)c1ccccn1
InChI	1/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/p+1/fC18H23N4O3/h21H,19H2/q+1
InChI_3D	1S/C18H22N4O3/c19-18(25)14-11-13(4-5-15(14)23)16(24)12-21-7-9-22(10-8-21)17-3-1-2-6-20-17/h1-6,11,16,23-24H,7-10,12H2,(H2,19,25)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,5,3,4,7,15,16,13,14,6,17,9,8,10,18,11,12,22,19,21,20,24,25,23/E:(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;;;s13;s14;;s9s17;d7s11;s11s13s14;s15s16s17;s12;d12;s10;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s24;s25;s21;/rC:;-.8675,.4975,0;5.7505,6.6924,0;6.0953,7.6366,0;.8675,.4975,0;4.1208,7.2875,0;-.8675,1.5027,0;4.4655,8.2317,0;4.765,6.5226,0;5.4546,8.4111,0;.8675,1.5027,0;3.8213,8.9965,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;4.0791,4.644,0;4.422,5.5833,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;4.1615,9.9369,0;2.8368,8.821,0;5.7975,9.3504,0;5.3614,5.2403,0;0,-.5,0;-1.3001,.2469,0;6.071,6.3086,0;6.588,7.7215,0;1.3001,.2469,0;3.6284,7.2005,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;4.5487,4.4725,0;3.6094,4.8154,0;3.9524,5.7548,0;4.6537,10.0246,0;3.8394,10.3193,0;6.29,9.4367,0;5.4477,4.7478,0;3.9708,2.9109,0;
Duplicates	CHEMBL112231_s0_p7;CHEMBL1203112_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112231_s0_p7.sdf