CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109632_s0_p0_t1 (10357)

Formula C₁₀H₁₁N₄

MW 187.22

InChIKey IYISMCVOBXXKHZ-HTCBJJJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

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 -0.02

logP 2.7545

PSA 88.78

MR 57.3295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.64033

PM7_Total_Energy_ev -2114.76408

PM7_Electronic_Energy_ev -12431.72012

PM7_Dipole_Debye 9.09743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.182

PM7_LUMO_Energy_ev -4.514

PM7_COSMO_Area_square_ang 216.62

PM7_COSMO_Volue_cubic_ang 222.25

PM7_Electron_Affinity_ev 4.514

PM7_Ionization_Energy_ev 12.182

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -8.348

PM7_Electronigativity_ev 8.348

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 9.088302556077204

OPENEYE_Name diaminomethylene(3-isoquinolyl)ammonium

SMILES c1ccc2cnc(cc2c1)[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1ncc2c(c1)cccc2)N

InChI 1/C10H10N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H4,11,12,13,14)/p+1/fC10H11N4/h14H,11-12H2/q+1

InChI_3D 1S/C10H11N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6,14H,11-12H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNNNN+HHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;;d6s9;s10;s10;s9d10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;4.9855,-1.8908,0;3.4848,1.0014,0;4.1167,-2.3859,0;5.8487,-2.3956,0;4.9911,-.8908,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;3.6851,-2.1335,0;4.1139,-2.8859,0;5.8459,-2.8956,0;6.2831,-2.1481,0;5.4255,-.6432,0;

Duplicates CHEMBL109632_s0_p0_t1;CHEMBL109632_s0_p7_t0;CHEMBL109632_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t1.sdf

Formula	C₁₀H₁₁N₄
MW	187.22
InChIKey	IYISMCVOBXXKHZ-HTCBJJJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
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	-0.02
logP	2.7545
PSA	88.78
MR	57.3295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.64033
PM7_Total_Energy_ev	-2114.76408
PM7_Electronic_Energy_ev	-12431.72012
PM7_Dipole_Debye	9.09743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.182
PM7_LUMO_Energy_ev	-4.514
PM7_COSMO_Area_square_ang	216.62
PM7_COSMO_Volue_cubic_ang	222.25
PM7_Electron_Affinity_ev	4.514
PM7_Ionization_Energy_ev	12.182
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-8.348
PM7_Electronigativity_ev	8.348
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	9.088302556077204
OPENEYE_Name	diaminomethylene(3-isoquinolyl)ammonium
SMILES	c1ccc2cnc(cc2c1)[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1ncc2c(c1)cccc2)N
InChI	1/C10H10N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6H,(H4,11,12,13,14)/p+1/fC10H11N4/h14H,11-12H2/q+1
InChI_3D	1S/C10H11N4/c11-10(12)14-9-5-7-3-1-2-4-8(7)6-13-9/h1-6,14H,11-12H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNNNN+HHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;;d6s9;s10;s10;s9d10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;4.9855,-1.8908,0;3.4848,1.0014,0;4.1167,-2.3859,0;5.8487,-2.3956,0;4.9911,-.8908,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;2.614,2.0125,0;3.6851,-2.1335,0;4.1139,-2.8859,0;5.8459,-2.8956,0;6.2831,-2.1481,0;5.4255,-.6432,0;
Duplicates	CHEMBL109632_s0_p0_t1;CHEMBL109632_s0_p7_t0;CHEMBL109632_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109632_s0_p0_t1.sdf