CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104164_p0 (4304)

Formula C₁₇H₃₅N₃O₂

MW 313.48

InChIKey SORJFUAWIMPICZ-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.4078

PSA 98.21

MR 92.4495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.37127

PM7_Total_Energy_ev -3712.32721

PM7_Electronic_Energy_ev -27372.1375

PM7_Dipole_Debye 2.63355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev 1.263

PM7_COSMO_Area_square_ang 416.98

PM7_COSMO_Volue_cubic_ang 440.71

PM7_Electron_Affinity_ev -1.263

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 10.868

PM7_Global_Hardness_ev 5.434

PM7_Global_Softness_ev 0.1840264998159735

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -1.3585

PM7_Electrophilicity_ev 1.6007766838424733

OPENEYE_Name (2~{S})-2-amino-~{N}-dodecyl-pentanediamide

SMILES C(=O)(CCC(C(=O)NCCCCCCCCCCCC)N)N

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](CCC(=O)N)N

InChI 1/C17H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-20-17(22)15(18)12-13-16(19)21/h15H,2-14,18H2,1H3,(H2,19,21)(H,20,22)/f/h20H,19H2

InChI_3D 1S/C17H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-20-17(22)15(18)12-13-16(19)21/h15H,2-14,18H2,1H3,(H2,19,21)(H,20,22)/t15-/m0/s1

AuxInfo 1/1/N:3,5,7,8,9,10,11,12,13,14,15,6,4,16,17,1,2,19,18,20,21,22/F:m/rA:57cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s6;s1;s17;s2s16;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;/rC:;-2,-3.4641,0;-7.5,-14.7224,0;-.5,-.866,0;-7,-13.8564,0;-1,-1.7321,0;-6.5,-12.9904,0;-6,-12.1244,0;-5.5,-11.2583,0;-5,-10.3923,0;-4.5,-9.5263,0;-4,-8.6603,0;-3.5,-7.7942,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-2.5981,0;-.5,.866,0;-2.366,-2.0981,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-7.933,-14.4724,0;-7.067,-14.9724,0;-7.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-14.1064,0;-7.433,-13.6064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-13.2404,0;-6.933,-12.7404,0;-6.433,-11.8744,0;-5.567,-12.3744,0;-5.933,-11.0083,0;-5.067,-11.5083,0;-5.433,-10.1423,0;-4.567,-10.6423,0;-4.933,-9.2763,0;-4.067,-9.7763,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.799,-2.3481,0;-2.366,-1.5981,0;-1,-4.3301,0;

Duplicates CHEMBL104164_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p0.sdf

Formula	C₁₇H₃₅N₃O₂
MW	313.48
InChIKey	SORJFUAWIMPICZ-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.4078
PSA	98.21
MR	92.4495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.37127
PM7_Total_Energy_ev	-3712.32721
PM7_Electronic_Energy_ev	-27372.1375
PM7_Dipole_Debye	2.63355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	1.263
PM7_COSMO_Area_square_ang	416.98
PM7_COSMO_Volue_cubic_ang	440.71
PM7_Electron_Affinity_ev	-1.263
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	10.868
PM7_Global_Hardness_ev	5.434
PM7_Global_Softness_ev	0.1840264998159735
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-1.3585
PM7_Electrophilicity_ev	1.6007766838424733
OPENEYE_Name	(2~{S})-2-amino-~{N}-dodecyl-pentanediamide
SMILES	C(=O)(CCC(C(=O)NCCCCCCCCCCCC)N)N
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCC(=O)N)N
InChI	1/C17H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-20-17(22)15(18)12-13-16(19)21/h15H,2-14,18H2,1H3,(H2,19,21)(H,20,22)/f/h20H,19H2
InChI_3D	1S/C17H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-14-20-17(22)15(18)12-13-16(19)21/h15H,2-14,18H2,1H3,(H2,19,21)(H,20,22)/t15-/m0/s1
AuxInfo	1/1/N:3,5,7,8,9,10,11,12,13,14,15,6,4,16,17,1,2,19,18,20,21,22/F:m/rA:57cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s6;s1;s17;s2s16;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;/rC:;-2,-3.4641,0;-7.5,-14.7224,0;-.5,-.866,0;-7,-13.8564,0;-1,-1.7321,0;-6.5,-12.9904,0;-6,-12.1244,0;-5.5,-11.2583,0;-5,-10.3923,0;-4.5,-9.5263,0;-4,-8.6603,0;-3.5,-7.7942,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-2.5981,0;-.5,.866,0;-2.366,-2.0981,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-7.933,-14.4724,0;-7.067,-14.9724,0;-7.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-14.1064,0;-7.433,-13.6064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-13.2404,0;-6.933,-12.7404,0;-6.433,-11.8744,0;-5.567,-12.3744,0;-5.933,-11.0083,0;-5.067,-11.5083,0;-5.433,-10.1423,0;-4.567,-10.6423,0;-4.933,-9.2763,0;-4.067,-9.7763,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.799,-2.3481,0;-2.366,-1.5981,0;-1,-4.3301,0;
Duplicates	CHEMBL104164_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p0.sdf