CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111872 (12963)

Formula C₁₈H₁₉N₃

MW 277.37

InChIKey XJWWLUCNWPWMAP-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.7651

PSA 43.84

MR 86.7994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.47857

PM7_Total_Energy_ev -3024.94331

PM7_Electronic_Energy_ev -23025.19326

PM7_Dipole_Debye 4.59956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.974

PM7_LUMO_Energy_ev 0.219

PM7_COSMO_Area_square_ang 311.68

PM7_COSMO_Volue_cubic_ang 358.12

PM7_Electron_Affinity_ev -0.219

PM7_Ionization_Energy_ev 7.974

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -3.8775

PM7_Electronigativity_ev 3.8775

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 1.8351038996704503

OPENEYE_Name 4,5-dibenzyl-1-methyl-imidazol-2-amine

SMILES c1ccc(cc1)Cc2c(n(c(n2)N)C)Cc3ccccc3

Canonical_SMILES Nc1nc(c(n1C)Cc1ccccc1)Cc1ccccc1

InChI 1/C18H19N3/c1-21-17(13-15-10-6-3-7-11-15)16(20-18(21)19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H2,19,20)/f/h19H2

InChI_3D 1S/C18H19N3/c1-21-17(13-15-10-6-3-7-11-15)16(20-18(21)19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H2,19,20)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,15,21,19,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s11s13;s12s14;s13d15;s14s15s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s21;s21;/rC:-2.3616,-3.2414,0;-4.1211,2.1897,0;-2.7697,-2.3284,0;-1.3675,-3.3501,0;-3.3801,2.8613,0;-3.9156,1.211,0;-2.1778,-1.516,0;-.7755,-2.5376,0;-2.424,2.551,0;-2.9595,.9008,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;;-.3065,.9519,0;1.3131,.9519,0;.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;-2.656,-3.6455,0;-4.5967,2.344,0;-3.267,-2.2762,0;-1.1654,-3.8074,0;-3.485,3.3502,0;-4.2876,.8768,0;-2.3819,-1.0595,0;-.2785,-2.592,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.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 CHEMBL111872

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111872.sdf

Formula	C₁₈H₁₉N₃
MW	277.37
InChIKey	XJWWLUCNWPWMAP-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.7651
PSA	43.84
MR	86.7994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.47857
PM7_Total_Energy_ev	-3024.94331
PM7_Electronic_Energy_ev	-23025.19326
PM7_Dipole_Debye	4.59956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.974
PM7_LUMO_Energy_ev	0.219
PM7_COSMO_Area_square_ang	311.68
PM7_COSMO_Volue_cubic_ang	358.12
PM7_Electron_Affinity_ev	-0.219
PM7_Ionization_Energy_ev	7.974
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-3.8775
PM7_Electronigativity_ev	3.8775
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	1.8351038996704503
OPENEYE_Name	4,5-dibenzyl-1-methyl-imidazol-2-amine
SMILES	c1ccc(cc1)Cc2c(n(c(n2)N)C)Cc3ccccc3
Canonical_SMILES	Nc1nc(c(n1C)Cc1ccccc1)Cc1ccccc1
InChI	1/C18H19N3/c1-21-17(13-15-10-6-3-7-11-15)16(20-18(21)19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H2,19,20)/f/h19H2
InChI_3D	1S/C18H19N3/c1-21-17(13-15-10-6-3-7-11-15)16(20-18(21)19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H2,19,20)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,15,21,19,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s11s13;s12s14;s13d15;s14s15s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s21;s21;/rC:-2.3616,-3.2414,0;-4.1211,2.1897,0;-2.7697,-2.3284,0;-1.3675,-3.3501,0;-3.3801,2.8613,0;-3.9156,1.211,0;-2.1778,-1.516,0;-.7755,-2.5376,0;-2.424,2.551,0;-2.9595,.9008,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;;-.3065,.9519,0;1.3131,.9519,0;.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;-2.656,-3.6455,0;-4.5967,2.344,0;-3.267,-2.2762,0;-1.1654,-3.8074,0;-3.485,3.3502,0;-4.2876,.8768,0;-2.3819,-1.0595,0;-.2785,-2.592,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.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	CHEMBL111872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111872.sdf