CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193292_p0_t1 (2535777)

Formula C₂₂H₂₃N₄O₃

MW 391.45

InChIKey ZFKCTIPIHKRGGI-CDELYLKONA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.2502

PSA 87.01

MR 122.847

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.34745

PM7_Total_Energy_ev -4634.01242

PM7_Electronic_Energy_ev -38181.40544

PM7_Dipole_Debye 8.43421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.017

PM7_LUMO_Energy_ev -5.966

PM7_COSMO_Area_square_ang 401.07

PM7_COSMO_Volue_cubic_ang 467.5

PM7_Electron_Affinity_ev 5.966

PM7_Ionization_Energy_ev 11.017

PM7_Energy_Gap_ev 5.051

PM7_Global_Hardness_ev 2.5255

PM7_Global_Softness_ev 0.3959611958028113

PM7_Chemical_Potential_ev -8.4915

PM7_Electronigativity_ev 8.4915

PM7_Back_Donation_Energy_ev -0.631375

PM7_Electrophilicity_ev 14.275504306078004

OPENEYE_Name (~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-[4-(1-piperidyl)phenyl]ammonium

SMILES c1cc2c(cc1CC3=NC(=[NH+]c4ccc(cc4)N5CCCCC5)NC3=O)OCO2

Canonical_SMILES O=C1N/C(=[NH]/c2ccc(cc2)N2CCCCC2)/N=C1Cc1ccc2c(c1)OCO2

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/h4-9,13H,1-3,10-12,14H2,(H,23,25,27)/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/h4-9,13,23H,1-3,10-12,14H2,(H,25,27)/b23-22+

AuxInfo 1/1/N:16,17,18,1,4,5,2,3,6,19,20,22,7,21,8,10,9,13,11,12,14,15,26,23,24,25,27,28,29/E:(2,3)(5,6)(7,8)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;;s13;;;s16;s16;s17;s18;;s8s13;d13s15;s14s15;s9s19s20;s10w15;d14;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-4.8519,5.7302,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-5.8516,5.6207,0;-5.0309,7.4572,0;-4.4416,6.6485,0;0,3.0104,0;0,5.0208,0;-6.4369,6.4386,0;-6.0259,7.358,0;-2.4525,6.8576,0;-1.9513,7.723,0;-.866,6.5208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.6463,7.5307,0;-3.447,6.753,0;-1.7815,6.1143,0;-.972,7.5196,0;0,2.0104,0;0,6.0208,0;-2.3596,8.6358,0;-7.4382,6.5454,0;-6.7734,8.033,0;-4.5574,5.3262,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-6.0556,5.1642,0;-4.8266,7.9136,0;.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;-8.122,7.3768,0;-7.8491,7.9877,0;-3.4993,7.2503,0;-3.3948,6.2558,0;-.6014,7.8553,0;.433,6.2708,0;

Duplicates CHEMBL5193292_p0_t1;CHEMBL5193292_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p0_t1.sdf

Formula	C₂₂H₂₃N₄O₃
MW	391.45
InChIKey	ZFKCTIPIHKRGGI-CDELYLKONA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.2502
PSA	87.01
MR	122.847
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.34745
PM7_Total_Energy_ev	-4634.01242
PM7_Electronic_Energy_ev	-38181.40544
PM7_Dipole_Debye	8.43421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.017
PM7_LUMO_Energy_ev	-5.966
PM7_COSMO_Area_square_ang	401.07
PM7_COSMO_Volue_cubic_ang	467.5
PM7_Electron_Affinity_ev	5.966
PM7_Ionization_Energy_ev	11.017
PM7_Energy_Gap_ev	5.051
PM7_Global_Hardness_ev	2.5255
PM7_Global_Softness_ev	0.3959611958028113
PM7_Chemical_Potential_ev	-8.4915
PM7_Electronigativity_ev	8.4915
PM7_Back_Donation_Energy_ev	-0.631375
PM7_Electrophilicity_ev	14.275504306078004
OPENEYE_Name	(~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-[4-(1-piperidyl)phenyl]ammonium
SMILES	c1cc2c(cc1CC3=NC(=[NH+]c4ccc(cc4)N5CCCCC5)NC3=O)OCO2
Canonical_SMILES	O=C1N/C(=[NH]/c2ccc(cc2)N2CCCCC2)/N=C1Cc1ccc2c(c1)OCO2
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/h4-9,13H,1-3,10-12,14H2,(H,23,25,27)/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/h4-9,13,23H,1-3,10-12,14H2,(H,25,27)/b23-22+
AuxInfo	1/1/N:16,17,18,1,4,5,2,3,6,19,20,22,7,21,8,10,9,13,11,12,14,15,26,23,24,25,27,28,29/E:(2,3)(5,6)(7,8)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;;s13;;;s16;s16;s17;s18;;s8s13;d13s15;s14s15;s9s19s20;s10w15;d14;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;/rC:-4.8519,5.7302,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-5.8516,5.6207,0;-5.0309,7.4572,0;-4.4416,6.6485,0;0,3.0104,0;0,5.0208,0;-6.4369,6.4386,0;-6.0259,7.358,0;-2.4525,6.8576,0;-1.9513,7.723,0;-.866,6.5208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.6463,7.5307,0;-3.447,6.753,0;-1.7815,6.1143,0;-.972,7.5196,0;0,2.0104,0;0,6.0208,0;-2.3596,8.6358,0;-7.4382,6.5454,0;-6.7734,8.033,0;-4.5574,5.3262,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-6.0556,5.1642,0;-4.8266,7.9136,0;.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;-8.122,7.3768,0;-7.8491,7.9877,0;-3.4993,7.2503,0;-3.3948,6.2558,0;-.6014,7.8553,0;.433,6.2708,0;
Duplicates	CHEMBL5193292_p0_t1;CHEMBL5193292_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193292_p0_t1.sdf