CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188560 (102863)

Formula C₂₁H₂₅N₃O₄

MW 383.45

InChIKey DMFFDOWRZFDQGT-MRSUPTMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.4965

PSA 91.76

MR 108.298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.68528

PM7_Total_Energy_ev -4654.68073

PM7_Electronic_Energy_ev -38553.02153

PM7_Dipole_Debye 4.62535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.006

PM7_LUMO_Energy_ev 0.217

PM7_COSMO_Area_square_ang 398.75

PM7_COSMO_Volue_cubic_ang 460.81

PM7_Electron_Affinity_ev -0.217

PM7_Ionization_Energy_ev 8.006

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -3.8945

PM7_Electronigativity_ev 3.8945

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 1.8444764988447038

OPENEYE_Name 4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methyl-imidazol-4-yl]methyl]-2,6-dimethoxy-phenol

SMILES c1cc(ccc1Cc2c(n(c(n2)N)C)Cc3cc(c(c(c3)OC)O)OC)OC

Canonical_SMILES COc1ccc(cc1)Cc1nc(n(c1Cc1cc(OC)c(c(c1)OC)O)C)N

InChI 1/C21H25N3O4/c1-24-17(10-14-11-18(27-3)20(25)19(12-14)28-4)16(23-21(24)22)9-13-5-7-15(26-2)8-6-13/h5-8,11-12,25H,9-10H2,1-4H3,(H2,22,23)/f/h22H2

InChI_3D 1S/C21H25N3O4/c1-24-17(10-14-11-18(27-3)20(25)19(12-14)28-4)16(23-21(24)22)9-13-5-7-15(26-2)8-6-13/h5-8,11-12,25H,9-10H2,1-4H3,(H2,22,23)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,20,21,5,6,7,8,9,13,14,10,11,12,15,24,22,23,25,26,27,28/E:(3,4)(5,6)(7,8)(11,12)(18,19)(27,28)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;d13;;;;;;s7s13;s8s14;s13d15;s14s15s16;s15;s12;s9s17;s10s18;s11s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;/rC:-2.1718,-1.5077,0;-.7695,-2.5294,0;-2.7637,-2.3202,0;-1.3614,-3.3418,0;-2.9498,.8976,0;-2.4143,2.5479,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;-3.9059,1.2079,0;-3.3704,2.8582,0;-4.1211,2.1897,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;-3.9448,-3.9437,0;-6.1546,.3384,0;-4.5261,4.1483,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-5.0723,2.4984,0;-2.9504,-4.0496,0;-5.2025,.0326,0;-3.5758,3.8368,0;-2.3739,-1.0504,0;-.2723,-2.5816,0;-3.2608,-2.2658,0;-1.1573,-3.7983,0;-2.845,.4087,0;-2.0424,2.8821,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.8919,-3.4465,0;-3.9977,-4.4409,0;-4.442,-3.8908,0;-6.0017,.8144,0;-6.3075,-.1376,0;-6.6307,.4913,0;-4.6818,3.6732,0;-4.3704,4.6234,0;-5.0012,4.304,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.1034,1.7361,0;-1.412,.785,0;2.3692,1.7486,0;2.6357,.9246,0;-5.4437,2.1637,0;

Duplicates ChEBI188560

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188560.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188560.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188560.sdf

Formula	C₂₁H₂₅N₃O₄
MW	383.45
InChIKey	DMFFDOWRZFDQGT-MRSUPTMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.4965
PSA	91.76
MR	108.298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.68528
PM7_Total_Energy_ev	-4654.68073
PM7_Electronic_Energy_ev	-38553.02153
PM7_Dipole_Debye	4.62535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.006
PM7_LUMO_Energy_ev	0.217
PM7_COSMO_Area_square_ang	398.75
PM7_COSMO_Volue_cubic_ang	460.81
PM7_Electron_Affinity_ev	-0.217
PM7_Ionization_Energy_ev	8.006
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-3.8945
PM7_Electronigativity_ev	3.8945
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	1.8444764988447038
OPENEYE_Name	4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methyl-imidazol-4-yl]methyl]-2,6-dimethoxy-phenol
SMILES	c1cc(ccc1Cc2c(n(c(n2)N)C)Cc3cc(c(c(c3)OC)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)Cc1nc(n(c1Cc1cc(OC)c(c(c1)OC)O)C)N
InChI	1/C21H25N3O4/c1-24-17(10-14-11-18(27-3)20(25)19(12-14)28-4)16(23-21(24)22)9-13-5-7-15(26-2)8-6-13/h5-8,11-12,25H,9-10H2,1-4H3,(H2,22,23)/f/h22H2
InChI_3D	1S/C21H25N3O4/c1-24-17(10-14-11-18(27-3)20(25)19(12-14)28-4)16(23-21(24)22)9-13-5-7-15(26-2)8-6-13/h5-8,11-12,25H,9-10H2,1-4H3,(H2,22,23)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,20,21,5,6,7,8,9,13,14,10,11,12,15,24,22,23,25,26,27,28/E:(3,4)(5,6)(7,8)(11,12)(18,19)(27,28)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;d13;;;;;;s7s13;s8s14;s13d15;s14s15s16;s15;s12;s9s17;s10s18;s11s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;/rC:-2.1718,-1.5077,0;-.7695,-2.5294,0;-2.7637,-2.3202,0;-1.3614,-3.3418,0;-2.9498,.8976,0;-2.4143,2.5479,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;-3.9059,1.2079,0;-3.3704,2.8582,0;-4.1211,2.1897,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;-3.9448,-3.9437,0;-6.1546,.3384,0;-4.5261,4.1483,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-5.0723,2.4984,0;-2.9504,-4.0496,0;-5.2025,.0326,0;-3.5758,3.8368,0;-2.3739,-1.0504,0;-.2723,-2.5816,0;-3.2608,-2.2658,0;-1.1573,-3.7983,0;-2.845,.4087,0;-2.0424,2.8821,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.8919,-3.4465,0;-3.9977,-4.4409,0;-4.442,-3.8908,0;-6.0017,.8144,0;-6.3075,-.1376,0;-6.6307,.4913,0;-4.6818,3.6732,0;-4.3704,4.6234,0;-5.0012,4.304,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.1034,1.7361,0;-1.412,.785,0;2.3692,1.7486,0;2.6357,.9246,0;-5.4437,2.1637,0;
Duplicates	ChEBI188560
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188560.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188560.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188560.sdf