CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111825 (12913)

Formula C₂₀H₁₉N₃O₄

MW 365.39

InChIKey CHUHMZZQHYOKBF-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 50

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 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2225

PSA 80.76

MR 98.9254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.21527

PM7_Total_Energy_ev -4450.08754

PM7_Electronic_Energy_ev -34943.90818

PM7_Dipole_Debye 4.61757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 362.68

PM7_COSMO_Volue_cubic_ang 417.47

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.0485

PM7_Electronigativity_ev 4.0485

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.0485379640044994

OPENEYE_Name 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methyl-imidazol-2-amine

SMILES c1cc2c(cc1Cc3c(n(c(n3)N)C)Cc4ccc5c(c4)OCO5)OCO2

Canonical_SMILES Cn1c(N)nc(c1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2

InChI 1/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)

AuxInfo 1/1/N:18,1,2,3,4,19,20,5,6,16,17,7,8,13,14,9,10,11,12,15,23,21,22,24,25,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;d13;;;;;s7s13;s8s14;s13d15;s14s15s18;s15;s9s16;s10s17;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s23;/rC:-.7711,-2.5364,0;-2.957,.8969,0;-1.3597,-3.3519,0;-3.9149,1.2031,0;-2.1729,-1.5119,0;-2.4187,2.5476,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-2.359,-3.2382,0;-4.1173,2.1882,0;-2.7661,-2.317,0;-3.3682,2.8613,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;-4.7785,3.6776,0;.4992,2.5426,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-3.1093,-3.9098,0;-4.9888,2.6928,0;-3.768,-2.4195,0;-3.7768,3.7818,0;-.2739,-2.5886,0;-2.8521,.4081,0;-1.1576,-3.8092,0;-4.2868,.8689,0;-2.3748,-1.0545,0;-2.0466,2.8816,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;-5.2758,3.7303,0;-4.7781,4.1776,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-.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;

Duplicates CHEMBL111825

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111825.sdf

Formula	C₂₀H₁₉N₃O₄
MW	365.39
InChIKey	CHUHMZZQHYOKBF-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	50
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	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2225
PSA	80.76
MR	98.9254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.21527
PM7_Total_Energy_ev	-4450.08754
PM7_Electronic_Energy_ev	-34943.90818
PM7_Dipole_Debye	4.61757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	362.68
PM7_COSMO_Volue_cubic_ang	417.47
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.0485
PM7_Electronigativity_ev	4.0485
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.0485379640044994
OPENEYE_Name	4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methyl-imidazol-2-amine
SMILES	c1cc2c(cc1Cc3c(n(c(n3)N)C)Cc4ccc5c(c4)OCO5)OCO2
Canonical_SMILES	Cn1c(N)nc(c1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChI	1/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
AuxInfo	1/1/N:18,1,2,3,4,19,20,5,6,16,17,7,8,13,14,9,10,11,12,15,23,21,22,24,25,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;d13;;;;;s7s13;s8s14;s13d15;s14s15s18;s15;s9s16;s10s17;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s23;/rC:-.7711,-2.5364,0;-2.957,.8969,0;-1.3597,-3.3519,0;-3.9149,1.2031,0;-2.1729,-1.5119,0;-2.4187,2.5476,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-2.359,-3.2382,0;-4.1173,2.1882,0;-2.7661,-2.317,0;-3.3682,2.8613,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;-4.7785,3.6776,0;.4992,2.5426,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-3.1093,-3.9098,0;-4.9888,2.6928,0;-3.768,-2.4195,0;-3.7768,3.7818,0;-.2739,-2.5886,0;-2.8521,.4081,0;-1.1576,-3.8092,0;-4.2868,.8689,0;-2.3748,-1.0545,0;-2.0466,2.8816,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;-5.2758,3.7303,0;-4.7781,4.1776,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-.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;
Duplicates	CHEMBL111825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111825.sdf