CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193292_p7_t0 (2535778)

Formula C₂₂H₂₃N₄O₃

MW 391.45

InChIKey LZEXMGAAHJOEIB-KSIBUVDSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.1324

PSA 82.38

MR 116.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.00223

PM7_Total_Energy_ev -4635.07469

PM7_Electronic_Energy_ev -38684.46296

PM7_Dipole_Debye 5.63161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev -4.86

PM7_COSMO_Area_square_ang 399.97

PM7_COSMO_Volue_cubic_ang 462.93

PM7_Electron_Affinity_ev 4.86

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 5.998

PM7_Global_Hardness_ev 2.999

PM7_Global_Softness_ev 0.33344448149383127

PM7_Chemical_Potential_ev -7.859

PM7_Electronigativity_ev 7.859

PM7_Back_Donation_Energy_ev -0.74975

PM7_Electrophilicity_ev 10.297412637545849

OPENEYE_Name (4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-[4-(1-piperidyl)anilino]-1~{H}-imidazol-3-ium-5-one

SMILES c1cc2c(cc1C=C3C(=O)NC(=[NH+]3)Nc4ccc(cc4)N5CCCCC5)OCO2

Canonical_SMILES O=c1[nH]c([nH]/c/1=Cc1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCCCC1

InChI 1/C22H22N4O3/c27-21-18(12-15-4-9-19-20(13-15)29-14-28-19)24-22(25-21)23-16-5-7-17(8-6-16)26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,23,24,25,27)/p+1/fC22H23N4O3/h23-25H/q+1

InChI_3D 1S/C22H23N4O3/c27-21-18(12-15-4-9-19-20(13-15)29-14-28-19)24-22(25-21)23-16-5-7-17(8-6-16)26-10-2-1-3-11-26/h4-9,12-13,23-24H,1-3,10-11,14H2,(H,25,27)/b18-12-

AuxInfo 1/1/N:17,18,19,1,4,5,2,3,6,20,21,16,7,22,8,10,9,13,11,12,14,15,26,23,24,25,27,28,29/E:(2,3)(5,6)(7,8)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;;s13;;s8w13;;s17;s17;s18;s19;;s13d15;s14s15;s9s20s21;s10s15;d14;s11s22;s12s22;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;s23;/rC:-4.8539,5.733,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-5.267,4.816,0;-3.2667,5.0291,0;-3.8538,5.8395,0;0,3.0104,0;0,5.0208,0;-4.67,4.0067,0;-3.6686,4.1134,0;-2.4525,6.8576,0;-1.9513,7.723,0;-.866,6.5208,0;-3.447,6.753,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0051,2.519,0;-1.7815,6.1143,0;-.972,7.5196,0;0,2.0104,0;0,6.0208,0;-2.3596,8.6358,0;-4.8778,3.0214,0;-3.2576,3.194,0;-5.1472,6.1379,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-5.7642,4.7631,0;-2.7696,5.0824,0;-3.7409,7.1576,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.2985,2.1141,0;-3.6331,2.1849,0;-.6014,7.8553,0;.433,6.2708,0;-1.8853,5.6252,0;

Duplicates CHEMBL5193292_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p7_t0.sdf

Formula	C₂₂H₂₃N₄O₃
MW	391.45
InChIKey	LZEXMGAAHJOEIB-KSIBUVDSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.1324
PSA	82.38
MR	116.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.00223
PM7_Total_Energy_ev	-4635.07469
PM7_Electronic_Energy_ev	-38684.46296
PM7_Dipole_Debye	5.63161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	-4.86
PM7_COSMO_Area_square_ang	399.97
PM7_COSMO_Volue_cubic_ang	462.93
PM7_Electron_Affinity_ev	4.86
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	5.998
PM7_Global_Hardness_ev	2.999
PM7_Global_Softness_ev	0.33344448149383127
PM7_Chemical_Potential_ev	-7.859
PM7_Electronigativity_ev	7.859
PM7_Back_Donation_Energy_ev	-0.74975
PM7_Electrophilicity_ev	10.297412637545849
OPENEYE_Name	(4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-[4-(1-piperidyl)anilino]-1~{H}-imidazol-3-ium-5-one
SMILES	c1cc2c(cc1C=C3C(=O)NC(=[NH+]3)Nc4ccc(cc4)N5CCCCC5)OCO2
Canonical_SMILES	O=c1[nH]c([nH]/c/1=Cc1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCCCC1
InChI	1/C22H22N4O3/c27-21-18(12-15-4-9-19-20(13-15)29-14-28-19)24-22(25-21)23-16-5-7-17(8-6-16)26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,23,24,25,27)/p+1/fC22H23N4O3/h23-25H/q+1
InChI_3D	1S/C22H23N4O3/c27-21-18(12-15-4-9-19-20(13-15)29-14-28-19)24-22(25-21)23-16-5-7-17(8-6-16)26-10-2-1-3-11-26/h4-9,12-13,23-24H,1-3,10-11,14H2,(H,25,27)/b18-12-
AuxInfo	1/1/N:17,18,19,1,4,5,2,3,6,20,21,16,7,22,8,10,9,13,11,12,14,15,26,23,24,25,27,28,29/E:(2,3)(5,6)(7,8)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;;s13;;s8w13;;s17;s17;s18;s19;;s13d15;s14s15;s9s20s21;s10s15;d14;s11s22;s12s22;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;s23;/rC:-4.8539,5.733,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-5.267,4.816,0;-3.2667,5.0291,0;-3.8538,5.8395,0;0,3.0104,0;0,5.0208,0;-4.67,4.0067,0;-3.6686,4.1134,0;-2.4525,6.8576,0;-1.9513,7.723,0;-.866,6.5208,0;-3.447,6.753,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0051,2.519,0;-1.7815,6.1143,0;-.972,7.5196,0;0,2.0104,0;0,6.0208,0;-2.3596,8.6358,0;-4.8778,3.0214,0;-3.2576,3.194,0;-5.1472,6.1379,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-5.7642,4.7631,0;-2.7696,5.0824,0;-3.7409,7.1576,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.2985,2.1141,0;-3.6331,2.1849,0;-.6014,7.8553,0;.433,6.2708,0;-1.8853,5.6252,0;
Duplicates	CHEMBL5193292_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p7_t0.sdf