CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111343_p0 (12343)

Formula C₁₁H₁₂N₄

MW 200.24

InChIKey RCMIBGLRCQEUBZ-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 2.8487

PSA 77.29

MR 61.3328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.61134

PM7_Total_Energy_ev -2257.5043

PM7_Electronic_Energy_ev -13933.74899

PM7_Dipole_Debye 2.32022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 229.35

PM7_COSMO_Volue_cubic_ang 238.26

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 2.5551494951507907

OPENEYE_Name 2-(4-methyl-1-isoquinolyl)guanidine

SMILES c1ccc2c(c1)c(cnc2N=C(N)N)C

Canonical_SMILES NC(=Nc1ncc(c2c1cccc2)C)N

InChI 1/C11H12N4/c1-7-6-14-10(15-11(12)13)9-5-3-2-4-8(7)9/h2-6H,1H3,(H4,12,13,14,15)/f/h12-13H2

InChI_3D 1S/C11H12N4/c1-7-6-14-10(15-11(12)13)9-5-3-2-4-8(7)9/h2-6H,1H3,(H4,12,13,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,8,6,7,9,10,14,15,12,13/E:(12,13)/F:m/E:m/rA:27nCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s7;;s8;s5d9;s9d10;s10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s14;s14;s15;s15;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4829,3.01,0;2.5983,-1.5053,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;4.346,2.0075,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;

Duplicates CHEMBL111343_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p0.sdf

Formula	C₁₁H₁₂N₄
MW	200.24
InChIKey	RCMIBGLRCQEUBZ-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	2.8487
PSA	77.29
MR	61.3328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.61134
PM7_Total_Energy_ev	-2257.5043
PM7_Electronic_Energy_ev	-13933.74899
PM7_Dipole_Debye	2.32022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	229.35
PM7_COSMO_Volue_cubic_ang	238.26
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	2.5551494951507907
OPENEYE_Name	2-(4-methyl-1-isoquinolyl)guanidine
SMILES	c1ccc2c(c1)c(cnc2N=C(N)N)C
Canonical_SMILES	NC(=Nc1ncc(c2c1cccc2)C)N
InChI	1/C11H12N4/c1-7-6-14-10(15-11(12)13)9-5-3-2-4-8(7)9/h2-6H,1H3,(H4,12,13,14,15)/f/h12-13H2
InChI_3D	1S/C11H12N4/c1-7-6-14-10(15-11(12)13)9-5-3-2-4-8(7)9/h2-6H,1H3,(H4,12,13,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,8,6,7,9,10,14,15,12,13/E:(12,13)/F:m/E:m/rA:27nCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s7;;s8;s5d9;s9d10;s10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s14;s14;s15;s15;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4829,3.01,0;2.5983,-1.5053,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;4.346,2.0075,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;
Duplicates	CHEMBL111343_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p0.sdf