CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102800_s0_p7 (2915)

Formula C₁₀H₂₄N₄

MW 200.33

InChIKey ICPKZJZCIILKLV-RNINAYCBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 4.0076

PSA 104.08

MR 64.7056

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 299.42755

PM7_Total_Energy_ev -2284.07259

PM7_Electronic_Energy_ev -14230.55505

PM7_Dipole_Debye 0.0451

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -16.325

PM7_LUMO_Energy_ev -6.296

PM7_COSMO_Area_square_ang 285.36

PM7_COSMO_Volue_cubic_ang 288.11

PM7_Electron_Affinity_ev 6.296

PM7_Ionization_Energy_ev 16.325

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -11.3105

PM7_Electronigativity_ev 11.3105

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 12.75574935187955

OPENEYE_Name (1,10-diamino-10-azaniumylidene-decylidene)ammonium

SMILES C(=[NH2+])(CCCCCCCCC(=[NH2+])N)N

Canonical_SMILES NC(=[NH2])CCCCCCCCC(=[NH2])N

InChI 1/C10H22N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)/p+2/fC10H24N4/h11-14H2/q+2

InChI_3D 1S/C10H24N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8,11-14H2

AuxInfo 1/1/N:9,10,7,8,5,6,3,4,1,2,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s11;s12;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-4,-8.6603,0;-.5,.866,0;-5.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;1.25,.433,0;-4.25,-9.0933,0;-.25,1.299,0;-1,.866,0;-5.75,-7.3612,0;-5.75,-8.2272,0;1.25,-.433,0;-3.5,-8.6603,0;

Duplicates CHEMBL102800_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p7.sdf

Formula	C₁₀H₂₄N₄
MW	200.33
InChIKey	ICPKZJZCIILKLV-RNINAYCBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	4.0076
PSA	104.08
MR	64.7056
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	299.42755
PM7_Total_Energy_ev	-2284.07259
PM7_Electronic_Energy_ev	-14230.55505
PM7_Dipole_Debye	0.0451
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-16.325
PM7_LUMO_Energy_ev	-6.296
PM7_COSMO_Area_square_ang	285.36
PM7_COSMO_Volue_cubic_ang	288.11
PM7_Electron_Affinity_ev	6.296
PM7_Ionization_Energy_ev	16.325
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-11.3105
PM7_Electronigativity_ev	11.3105
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	12.75574935187955
OPENEYE_Name	(1,10-diamino-10-azaniumylidene-decylidene)ammonium
SMILES	C(=[NH2+])(CCCCCCCCC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])CCCCCCCCC(=[NH2])N
InChI	1/C10H22N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)/p+2/fC10H24N4/h11-14H2/q+2
InChI_3D	1S/C10H24N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8,11-14H2
AuxInfo	1/1/N:9,10,7,8,5,6,3,4,1,2,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s11;s12;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-4,-8.6603,0;-.5,.866,0;-5.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;1.25,.433,0;-4.25,-9.0933,0;-.25,1.299,0;-1,.866,0;-5.75,-7.3612,0;-5.75,-8.2272,0;1.25,-.433,0;-3.5,-8.6603,0;
Duplicates	CHEMBL102800_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102800_s0_p7.sdf