CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109751_s0_p0_t0 (10499)

Formula C₁₀H₁₀N₄

MW 186.22

InChIKey KGXZQFVNBWXDNY-MAQAOXQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.4132

PSA 74.79

MR 57.3468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.01135

PM7_Total_Energy_ev -2106.65178

PM7_Electronic_Energy_ev -12223.40072

PM7_Dipole_Debye 5.74602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 216.21

PM7_COSMO_Volue_cubic_ang 218.81

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.317302880872048

OPENEYE_Name 1-(2-quinolyl)guanidine

SMILES c1ccc2c(c1)ccc(n2)NC(=N)N

Canonical_SMILES NC(=N)Nc1ccc2c(n1)cccc2

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)/f/h11,14H,12H2

InChI_3D 1S/C10H10N4/c11-10(12)14-9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,(H4,11,12,13,14)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/rA:24nCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s8d9;w10;s10;s9s10;s1;s2;s3;s4;s5;s6;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;5.6592,2.7398,0;5.2302,3.4921,0;4.7852,1.2445,0;

Duplicates CHEMBL109751_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t0.sdf

Formula	C₁₀H₁₀N₄
MW	186.22
InChIKey	KGXZQFVNBWXDNY-MAQAOXQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.4132
PSA	74.79
MR	57.3468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.01135
PM7_Total_Energy_ev	-2106.65178
PM7_Electronic_Energy_ev	-12223.40072
PM7_Dipole_Debye	5.74602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	216.21
PM7_COSMO_Volue_cubic_ang	218.81
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.317302880872048
OPENEYE_Name	1-(2-quinolyl)guanidine
SMILES	c1ccc2c(c1)ccc(n2)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ccc2c(n1)cccc2
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)/f/h11,14H,12H2
InChI_3D	1S/C10H10N4/c11-10(12)14-9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,(H4,11,12,13,14)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,12,13,11,14/E:(11,12)/F:m/rA:24nCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s8d9;w10;s10;s9s10;s1;s2;s3;s4;s5;s6;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;5.6592,2.7398,0;5.2302,3.4921,0;4.7852,1.2445,0;
Duplicates	CHEMBL109751_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109751_s0_p0_t0.sdf