CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104164_p7 (4305)

Formula C₁₇H₃₆N₃O₂

MW 314.49

InChIKey SORJFUAWIMPICZ-KITDUMGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.9907

PSA 99.83

MR 93.7072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.78101

PM7_Total_Energy_ev -3719.23331

PM7_Electronic_Energy_ev -29020.92023

PM7_Dipole_Debye 23.67939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.429

PM7_LUMO_Energy_ev -4.048

PM7_COSMO_Area_square_ang 403.44

PM7_COSMO_Volue_cubic_ang 451.99

PM7_Electron_Affinity_ev 4.048

PM7_Ionization_Energy_ev 12.429

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -8.2385

PM7_Electronigativity_ev 8.2385

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 8.09842289106312

OPENEYE_Name [(1~{S})-4-amino-1-(dodecylcarbamoyl)-4-oxo-butyl]ammonium

SMILES C(=O)(CCC(C(=O)NCCCCCCCCCCCC)[NH3+])N

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](CCC(=O)N)[NH3+]

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)/p+1/fC17H36N3O2/h18,20H,19H2/q+1

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)/p+1/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:58cCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-2.366,-2.0981,0;-13.6244,3.4019,0;-.5,-.866,0;-12.7583,2.9019,0;-1,-1.7321,0;-11.8923,2.4019,0;-11.0263,1.9019,0;-10.1603,1.4019,0;-9.2942,.9019,0;-8.4282,.4019,0;-7.5622,-.0981,0;-6.6962,-.5981,0;-5.8301,-1.0981,0;-4.9641,-1.5981,0;-4.0981,-2.0981,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;-3.2321,-2.5981,0;1,0,0;-2.366,-1.0981,0;-13.8744,2.9689,0;-13.3744,3.8349,0;-14.0574,3.6519,0;-.933,-.616,0;-.067,-1.116,0;-12.5083,3.3349,0;-13.0083,2.4689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-11.6423,2.8349,0;-12.1423,1.9689,0;-10.7763,2.3349,0;-11.2763,1.4689,0;-9.9103,1.8349,0;-10.4103,.9689,0;-9.0442,1.3349,0;-9.5442,.4689,0;-8.1782,.8349,0;-8.6782,-.0311,0;-7.3122,.3349,0;-7.8122,-.5311,0;-6.4462,-.1651,0;-6.9462,-1.0311,0;-5.5801,-.6651,0;-6.0801,-1.5311,0;-4.7141,-1.1651,0;-5.2141,-2.0311,0;-3.8481,-1.6651,0;-4.3481,-2.5311,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.2321,-3.0981,0;-2.25,-3.8971,0;

Duplicates CHEMBL104164_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p7.sdf

Formula	C₁₇H₃₆N₃O₂
MW	314.49
InChIKey	SORJFUAWIMPICZ-KITDUMGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.9907
PSA	99.83
MR	93.7072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.78101
PM7_Total_Energy_ev	-3719.23331
PM7_Electronic_Energy_ev	-29020.92023
PM7_Dipole_Debye	23.67939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.429
PM7_LUMO_Energy_ev	-4.048
PM7_COSMO_Area_square_ang	403.44
PM7_COSMO_Volue_cubic_ang	451.99
PM7_Electron_Affinity_ev	4.048
PM7_Ionization_Energy_ev	12.429
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-8.2385
PM7_Electronigativity_ev	8.2385
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	8.09842289106312
OPENEYE_Name	[(1~{S})-4-amino-1-(dodecylcarbamoyl)-4-oxo-butyl]ammonium
SMILES	C(=O)(CCC(C(=O)NCCCCCCCCCCCC)[NH3+])N
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCC(=O)N)[NH3+]
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)/p+1/fC17H36N3O2/h18,20H,19H2/q+1
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)/p+1/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:58cCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-2.366,-2.0981,0;-13.6244,3.4019,0;-.5,-.866,0;-12.7583,2.9019,0;-1,-1.7321,0;-11.8923,2.4019,0;-11.0263,1.9019,0;-10.1603,1.4019,0;-9.2942,.9019,0;-8.4282,.4019,0;-7.5622,-.0981,0;-6.6962,-.5981,0;-5.8301,-1.0981,0;-4.9641,-1.5981,0;-4.0981,-2.0981,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;-3.2321,-2.5981,0;1,0,0;-2.366,-1.0981,0;-13.8744,2.9689,0;-13.3744,3.8349,0;-14.0574,3.6519,0;-.933,-.616,0;-.067,-1.116,0;-12.5083,3.3349,0;-13.0083,2.4689,0;-.567,-1.9821,0;-1.433,-1.4821,0;-11.6423,2.8349,0;-12.1423,1.9689,0;-10.7763,2.3349,0;-11.2763,1.4689,0;-9.9103,1.8349,0;-10.4103,.9689,0;-9.0442,1.3349,0;-9.5442,.4689,0;-8.1782,.8349,0;-8.6782,-.0311,0;-7.3122,.3349,0;-7.8122,-.5311,0;-6.4462,-.1651,0;-6.9462,-1.0311,0;-5.5801,-.6651,0;-6.0801,-1.5311,0;-4.7141,-1.1651,0;-5.2141,-2.0311,0;-3.8481,-1.6651,0;-4.3481,-2.5311,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.2321,-3.0981,0;-2.25,-3.8971,0;
Duplicates	CHEMBL104164_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104164_p7.sdf