CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110100_s0_p0 (10893)

Formula C₁₆H₃₂N₆

MW 308.47

InChIKey BFAMLUAYNATHFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -0.75

logP 2.801

PSA 128.14

MR 91.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.44299

PM7_Total_Energy_ev -3513.40715

PM7_Electronic_Energy_ev -27540.86654

PM7_Dipole_Debye 1.84525

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev 0.009

PM7_COSMO_Area_square_ang 387.53

PM7_COSMO_Volue_cubic_ang 426.55

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 2.283008835078534

OPENEYE_Name (2~{S})-~{N}2-[[4-[[[(1~{S})-3-amino-1-(aminomethyl)propyl]amino]methyl]phenyl]methyl]butane-1,2,4-triamine

SMILES c1cc(ccc1CNC(CCN)CN)CNC(CCN)CN

Canonical_SMILES NCC[C@H](NCc1ccc(cc1)CN[C@@H](CCN)CN)CN

InChI 1/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2

InChI_3D 1S/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2/t15-,16-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,11,12,13,14,7,8,5,6,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54cCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;s9;s10;;;s9s13;s10s14;s11;s12;s13;s14;s7s15;s8s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.366,-3.366,0;-1.7321,5.0104,0;-.134,-4.2321,0;-2.5981,5.5104,0;1.7321,-3,0;-.366,5.3764,0;.866,-2.5,0;-.866,4.5104,0;-.634,-5.0981,0;-3.4641,6.0104,0;2.5981,-3.5,0;.134,6.2425,0;0,-2,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.799,-3.616,0;-.067,-3.116,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-.567,-3.9821,0;.299,-4.4821,0;-2.3481,5.9434,0;-2.8481,5.0774,0;1.4821,-3.433,0;1.9821,-2.567,0;-.799,5.6264,0;.067,5.1264,0;1.116,-2.067,0;-1.116,4.0774,0;-1.134,-5.0981,0;-.384,-5.5311,0;-3.4641,6.5104,0;-3.8971,5.7604,0;3.0311,-3.25,0;2.5981,-4,0;-.116,6.6755,0;.634,6.2425,0;-.433,-2.25,0;.433,4.2604,0;

Duplicates CHEMBL110100_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p0.sdf

Formula	C₁₆H₃₂N₆
MW	308.47
InChIKey	BFAMLUAYNATHFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-0.75
logP	2.801
PSA	128.14
MR	91.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.44299
PM7_Total_Energy_ev	-3513.40715
PM7_Electronic_Energy_ev	-27540.86654
PM7_Dipole_Debye	1.84525
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	0.009
PM7_COSMO_Area_square_ang	387.53
PM7_COSMO_Volue_cubic_ang	426.55
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	2.283008835078534
OPENEYE_Name	(2~{S})-~{N}2-[[4-[[[(1~{S})-3-amino-1-(aminomethyl)propyl]amino]methyl]phenyl]methyl]butane-1,2,4-triamine
SMILES	c1cc(ccc1CNC(CCN)CN)CNC(CCN)CN
Canonical_SMILES	NCC[C@H](NCc1ccc(cc1)CN[C@@H](CCN)CN)CN
InChI	1/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2
InChI_3D	1S/C16H32N6/c17-7-5-15(9-19)21-11-13-1-2-14(4-3-13)12-22-16(10-20)6-8-18/h1-4,15-16,21-22H,5-12,17-20H2/t15-,16-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,11,12,13,14,7,8,5,6,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54cCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;s9;s10;;;s9s13;s10s14;s11;s12;s13;s14;s7s15;s8s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.366,-3.366,0;-1.7321,5.0104,0;-.134,-4.2321,0;-2.5981,5.5104,0;1.7321,-3,0;-.366,5.3764,0;.866,-2.5,0;-.866,4.5104,0;-.634,-5.0981,0;-3.4641,6.0104,0;2.5981,-3.5,0;.134,6.2425,0;0,-2,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.799,-3.616,0;-.067,-3.116,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-.567,-3.9821,0;.299,-4.4821,0;-2.3481,5.9434,0;-2.8481,5.0774,0;1.4821,-3.433,0;1.9821,-2.567,0;-.799,5.6264,0;.067,5.1264,0;1.116,-2.067,0;-1.116,4.0774,0;-1.134,-5.0981,0;-.384,-5.5311,0;-3.4641,6.5104,0;-3.8971,5.7604,0;3.0311,-3.25,0;2.5981,-4,0;-.116,6.6755,0;.634,6.2425,0;-.433,-2.25,0;.433,4.2604,0;
Duplicates	CHEMBL110100_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110100_s0_p0.sdf