CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111343_p7 (12344)

Formula C₁₁H₁₃N₄

MW 201.25

InChIKey RCMIBGLRCQEUBZ-JMVSGCRQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 3.0629

PSA 88.78

MR 62.2955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.87912

PM7_Total_Energy_ev -2264.70027

PM7_Electronic_Energy_ev -14399.93739

PM7_Dipole_Debye 8.65611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -4.679

PM7_COSMO_Area_square_ang 229.14

PM7_COSMO_Volue_cubic_ang 242.96

PM7_Electron_Affinity_ev 4.679

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -8.4005

PM7_Electronigativity_ev 8.4005

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 9.481176978368937

OPENEYE_Name diaminomethylene-(4-methyl-1-isoquinolyl)ammonium

SMILES c1ccc2c(c1)c(cnc2[NH+]=C(N)N)C

Canonical_SMILES NC(=[NH]c1ncc(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)/p+1/fC11H13N4/h15H,12-13H2/q+1

InChI_3D 1S/C11H13N4/c1-7-6-14-10(15-11(12)13)9-5-3-2-4-8(7)9/h2-6,15H,12-13H2,1H3

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:28nCCCCCCCCCCCNN+NNHHHHHHHHHHHHH/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;s13;/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;2.1831,2.7638,0;

Duplicates CHEMBL111343_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p7.sdf

Formula	C₁₁H₁₃N₄
MW	201.25
InChIKey	RCMIBGLRCQEUBZ-JMVSGCRQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	3.0629
PSA	88.78
MR	62.2955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.87912
PM7_Total_Energy_ev	-2264.70027
PM7_Electronic_Energy_ev	-14399.93739
PM7_Dipole_Debye	8.65611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-4.679
PM7_COSMO_Area_square_ang	229.14
PM7_COSMO_Volue_cubic_ang	242.96
PM7_Electron_Affinity_ev	4.679
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-8.4005
PM7_Electronigativity_ev	8.4005
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	9.481176978368937
OPENEYE_Name	diaminomethylene-(4-methyl-1-isoquinolyl)ammonium
SMILES	c1ccc2c(c1)c(cnc2[NH+]=C(N)N)C
Canonical_SMILES	NC(=[NH]c1ncc(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)/p+1/fC11H13N4/h15H,12-13H2/q+1
InChI_3D	1S/C11H13N4/c1-7-6-14-10(15-11(12)13)9-5-3-2-4-8(7)9/h2-6,15H,12-13H2,1H3
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:28nCCCCCCCCCCCNN+NNHHHHHHHHHHHHH/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;s13;/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;2.1831,2.7638,0;
Duplicates	CHEMBL111343_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111343_p7.sdf