CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198229_p7 (2541152)

Formula C₂₃H₂₅N₄O₃

MW 405.48

InChIKey CZDOJFUMUDUMPX-SBHXGUKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.7009

PSA 90.36

MR 120.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.95521

PM7_Total_Energy_ev -4787.18057

PM7_Electronic_Energy_ev -41156.19722

PM7_Dipole_Debye 2.9673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.65

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 415.03

PM7_COSMO_Volue_cubic_ang 482.34

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 11.65

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -7.6635

PM7_Electronigativity_ev 7.6635

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 7.366014329612442

OPENEYE_Name ~{N}-[5-(4-hydroxy-3-methyl-phenyl)-1-methyl-imidazol-3-ium-2-yl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide

SMILES c1cc(cc(c1)CN2C(=O)CCC2)C(=O)Nc3[nH+]cc(n3C)c4ccc(c(c4)C)O

Canonical_SMILES O=C1CCCN1Cc1cccc(c1)C(=O)Nc1[nH]cc(n1C)c1ccc(c(c1)C)O

InChI 1/C23H24N4O3/c1-15-11-17(8-9-20(15)28)19-13-24-23(26(19)2)25-22(30)18-6-3-5-16(12-18)14-27-10-4-7-21(27)29/h3,5-6,8-9,11-13,28H,4,7,10,14H2,1-2H3,(H,24,25,30)/p+1/fC23H25N4O3/h24-25H/q+1

InChI_3D 1S/C23H25N4O3/c1-15-11-17(8-9-20(15)28)19-13-24-23(26(19)2)25-22(30)18-6-3-5-16(12-18)14-27-10-4-7-21(27)29/h3,5-6,8-9,11-13,24,28H,4,7,10,14H2,1-2H3,(H,25,30)

AuxInfo 1/1/N:21,22,1,19,4,3,18,2,5,20,6,7,8,23,12,11,9,10,14,13,16,17,15,24,27,25,26,30,28,29/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2d6;s3d7;d4s7;s6;s5d12;d8s9;;;s10;s16;s18;s19;s12;;s11;s8d15;s14s15s22;s16s20s23;s15s17;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s30;s24;/rC:5.6544,.5319,0;-1.9986,.589,0;4.7015,.2282,0;5.8661,1.5145,0;-2.9548,.8992,0;-1.4631,2.2392,0;4.17,1.8799,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.125,2.1935,0;-2.4193,2.5495,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;4.8804,4.8952,0;3.0068,.5895,0;5.3791,5.7619,0;6.3585,5.5524,0;6.4643,4.5565,0;-2.6247,3.5282,0;.4992,2.5426,0;5.3356,3.1711,0;1.0014,0,0;.5007,1.5426,0;5.5462,4.1487,0;2.2646,1.2597,0;3.8857,4.7924,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.0245,.1957,0;-1.8938,.1001,0;4.5962,-.2606,0;6.3425,1.6663,0;-3.3252,.5634,0;-1.0912,2.5734,0;3.7984,2.2144,0;-.2944,-.4041,0;5.5338,6.2374,0;4.9223,5.965,0;6.8585,5.5526,0;6.411,6.0497,0;6.6188,4.0809,0;6.9534,4.6607,0;-3.114,3.4255,0;-2.1353,3.6309,0;-2.7274,4.0175,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;5.8244,3.0658,0;4.8468,3.2764,0;2.3692,1.7486,0;-4.4925,1.855,0;1.2948,-.4048,0;

Duplicates CHEMBL5198229_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198229_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198229_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198229_p7.sdf

Formula	C₂₃H₂₅N₄O₃
MW	405.48
InChIKey	CZDOJFUMUDUMPX-SBHXGUKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.7009
PSA	90.36
MR	120.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.95521
PM7_Total_Energy_ev	-4787.18057
PM7_Electronic_Energy_ev	-41156.19722
PM7_Dipole_Debye	2.9673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.65
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	415.03
PM7_COSMO_Volue_cubic_ang	482.34
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	11.65
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-7.6635
PM7_Electronigativity_ev	7.6635
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	7.366014329612442
OPENEYE_Name	~{N}-[5-(4-hydroxy-3-methyl-phenyl)-1-methyl-imidazol-3-ium-2-yl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILES	c1cc(cc(c1)CN2C(=O)CCC2)C(=O)Nc3[nH+]cc(n3C)c4ccc(c(c4)C)O
Canonical_SMILES	O=C1CCCN1Cc1cccc(c1)C(=O)Nc1[nH]cc(n1C)c1ccc(c(c1)C)O
InChI	1/C23H24N4O3/c1-15-11-17(8-9-20(15)28)19-13-24-23(26(19)2)25-22(30)18-6-3-5-16(12-18)14-27-10-4-7-21(27)29/h3,5-6,8-9,11-13,28H,4,7,10,14H2,1-2H3,(H,24,25,30)/p+1/fC23H25N4O3/h24-25H/q+1
InChI_3D	1S/C23H25N4O3/c1-15-11-17(8-9-20(15)28)19-13-24-23(26(19)2)25-22(30)18-6-3-5-16(12-18)14-27-10-4-7-21(27)29/h3,5-6,8-9,11-13,24,28H,4,7,10,14H2,1-2H3,(H,25,30)
AuxInfo	1/1/N:21,22,1,19,4,3,18,2,5,20,6,7,8,23,12,11,9,10,14,13,16,17,15,24,27,25,26,30,28,29/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2d6;s3d7;d4s7;s6;s5d12;d8s9;;;s10;s16;s18;s19;s12;;s11;s8d15;s14s15s22;s16s20s23;s15s17;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s30;s24;/rC:5.6544,.5319,0;-1.9986,.589,0;4.7015,.2282,0;5.8661,1.5145,0;-2.9548,.8992,0;-1.4631,2.2392,0;4.17,1.8799,0;;-1.2577,1.2606,0;3.9583,.8973,0;5.125,2.1935,0;-2.4193,2.5495,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;4.8804,4.8952,0;3.0068,.5895,0;5.3791,5.7619,0;6.3585,5.5524,0;6.4643,4.5565,0;-2.6247,3.5282,0;.4992,2.5426,0;5.3356,3.1711,0;1.0014,0,0;.5007,1.5426,0;5.5462,4.1487,0;2.2646,1.2597,0;3.8857,4.7924,0;2.7976,-.3883,0;-4.1211,2.1897,0;6.0245,.1957,0;-1.8938,.1001,0;4.5962,-.2606,0;6.3425,1.6663,0;-3.3252,.5634,0;-1.0912,2.5734,0;3.7984,2.2144,0;-.2944,-.4041,0;5.5338,6.2374,0;4.9223,5.965,0;6.8585,5.5526,0;6.411,6.0497,0;6.6188,4.0809,0;6.9534,4.6607,0;-3.114,3.4255,0;-2.1353,3.6309,0;-2.7274,4.0175,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;5.8244,3.0658,0;4.8468,3.2764,0;2.3692,1.7486,0;-4.4925,1.855,0;1.2948,-.4048,0;
Duplicates	CHEMBL5198229_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198229_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198229_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198229_p7.sdf