CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109751_s0_p0_t1 (10500)

Formula C₁₀H₁₁N₄

MW 187.22

InChIKey KGXZQFVNBWXDNY-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 0.21

logP 2.7545

PSA 88.78

MR 57.3295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.14866

PM7_Total_Energy_ev -2114.68841

PM7_Electronic_Energy_ev -12544.41505

PM7_Dipole_Debye 9.09409

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.403

PM7_LUMO_Energy_ev -4.587

PM7_COSMO_Area_square_ang 216.97

PM7_COSMO_Volue_cubic_ang 221.81

PM7_Electron_Affinity_ev 4.587

PM7_Ionization_Energy_ev 12.403

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -8.495

PM7_Electronigativity_ev 8.495

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 9.232986821903786

OPENEYE_Name diaminomethylene(2-quinolyl)ammonium

SMILES c1ccc2c(c1)ccc(n2)[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1ccc2c(n1)cccc2)N

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

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNNNN+HHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s8d9;s10;s10;s9d10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;2.6125,1.5125,0;3.4955,3.0014,0;5.2275,2.9921,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;3.0611,2.7537,0;3.4981,3.5014,0;5.2302,3.4921,0;5.6592,2.7398,0;4.7852,1.2445,0;

Duplicates CHEMBL109751_s0_p0_t1;CHEMBL109751_s0_p7_t0;CHEMBL109751_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t1.sdf

Formula	C₁₀H₁₁N₄
MW	187.22
InChIKey	KGXZQFVNBWXDNY-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	0.21
logP	2.7545
PSA	88.78
MR	57.3295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.14866
PM7_Total_Energy_ev	-2114.68841
PM7_Electronic_Energy_ev	-12544.41505
PM7_Dipole_Debye	9.09409
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.403
PM7_LUMO_Energy_ev	-4.587
PM7_COSMO_Area_square_ang	216.97
PM7_COSMO_Volue_cubic_ang	221.81
PM7_Electron_Affinity_ev	4.587
PM7_Ionization_Energy_ev	12.403
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-8.495
PM7_Electronigativity_ev	8.495
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	9.232986821903786
OPENEYE_Name	diaminomethylene(2-quinolyl)ammonium
SMILES	c1ccc2c(c1)ccc(n2)[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1ccc2c(n1)cccc2)N
InChI	1/C10H10N4/c11-10(12)14-9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,(H4,11,12,13,14)/p+1/fC10H11N4/h14H,11-12H2/q+1
InChI_3D	1S/C10H11N4/c11-10(12)14-9-6-5-7-3-1-2-4-8(7)13-9/h1-6,14H,11-12H2
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNNNN+HHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s8d9;s10;s10;s9d10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;2.6125,1.5125,0;3.4955,3.0014,0;5.2275,2.9921,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;3.0611,2.7537,0;3.4981,3.5014,0;5.2302,3.4921,0;5.6592,2.7398,0;4.7852,1.2445,0;
Duplicates	CHEMBL109751_s0_p0_t1;CHEMBL109751_s0_p7_t0;CHEMBL109751_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t1.sdf