CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110307_p7 (11143)

Formula C₁₁H₁₃N₄O

MW 217.25

InChIKey SQXJLGAGQJBYPB-NRPIIWIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 2.7631

PSA 98.01

MR 63.8215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.84082

PM7_Total_Energy_ev -2559.50702

PM7_Electronic_Energy_ev -16222.39893

PM7_Dipole_Debye 7.28766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.927

PM7_LUMO_Energy_ev -4.674

PM7_COSMO_Area_square_ang 241.58

PM7_COSMO_Volue_cubic_ang 255.23

PM7_Electron_Affinity_ev 4.674

PM7_Ionization_Energy_ev 11.927

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -8.3005

PM7_Electronigativity_ev 8.3005

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 9.499283089755963

OPENEYE_Name diaminomethylene-(7-methoxy-1-isoquinolyl)ammonium

SMILES c1cc(cc2c1ccnc2[NH+]=C(N)N)OC

Canonical_SMILES COc1ccc2c(c1)c(ncc2)[NH]=C(N)N

InChI 1/C11H12N4O/c1-16-8-3-2-7-4-5-14-10(9(7)6-8)15-11(12)13/h2-6H,1H3,(H4,12,13,14,15)/p+1/fC11H13N4O/h15H,12-13H2/q+1

InChI_3D 1S/C11H13N4O/c1-16-8-3-2-7-4-5-14-10(9(7)6-8)15-11(12)13/h2-6,15H,12-13H2,1H3

AuxInfo 1/1/N:11,1,2,3,5,4,6,8,7,9,10,14,15,12,13,16/E:(12,13)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NNOHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s4d6;s2d4;s7;;;s5d9;s9d10;s10;s10;s8s11;s1;s2;s3;s4;s5;s11;s11;s11;s14;s14;s15;s15;s13;/rC:.8707,-.4993,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6125,1.5125,0;3.4829,3.01,0;-.8705,2.5063,0;3.4848,1.0014,0;2.6154,2.5125,0;3.4858,4.01,0;4.3475,2.5074,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.9195,4.2587,0;3.0535,4.2612,0;4.7812,2.7562,0;4.346,2.0075,0;2.1831,2.7638,0;

Duplicates CHEMBL110307_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110307_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110307_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110307_p7.sdf

Formula	C₁₁H₁₃N₄O
MW	217.25
InChIKey	SQXJLGAGQJBYPB-NRPIIWIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	2.7631
PSA	98.01
MR	63.8215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.84082
PM7_Total_Energy_ev	-2559.50702
PM7_Electronic_Energy_ev	-16222.39893
PM7_Dipole_Debye	7.28766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.927
PM7_LUMO_Energy_ev	-4.674
PM7_COSMO_Area_square_ang	241.58
PM7_COSMO_Volue_cubic_ang	255.23
PM7_Electron_Affinity_ev	4.674
PM7_Ionization_Energy_ev	11.927
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-8.3005
PM7_Electronigativity_ev	8.3005
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	9.499283089755963
OPENEYE_Name	diaminomethylene-(7-methoxy-1-isoquinolyl)ammonium
SMILES	c1cc(cc2c1ccnc2[NH+]=C(N)N)OC
Canonical_SMILES	COc1ccc2c(c1)c(ncc2)[NH]=C(N)N
InChI	1/C11H12N4O/c1-16-8-3-2-7-4-5-14-10(9(7)6-8)15-11(12)13/h2-6H,1H3,(H4,12,13,14,15)/p+1/fC11H13N4O/h15H,12-13H2/q+1
InChI_3D	1S/C11H13N4O/c1-16-8-3-2-7-4-5-14-10(9(7)6-8)15-11(12)13/h2-6,15H,12-13H2,1H3
AuxInfo	1/1/N:11,1,2,3,5,4,6,8,7,9,10,14,15,12,13,16/E:(12,13)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NNOHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s4d6;s2d4;s7;;;s5d9;s9d10;s10;s10;s8s11;s1;s2;s3;s4;s5;s11;s11;s11;s14;s14;s15;s15;s13;/rC:.8707,-.4993,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6125,1.5125,0;3.4829,3.01,0;-.8705,2.5063,0;3.4848,1.0014,0;2.6154,2.5125,0;3.4858,4.01,0;4.3475,2.5074,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.9195,4.2587,0;3.0535,4.2612,0;4.7812,2.7562,0;4.346,2.0075,0;2.1831,2.7638,0;
Duplicates	CHEMBL110307_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110307_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110307_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110307_p7.sdf