CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107411_p0_t0 (7905)

Formula C₁₈H₃₈N₆O₃

MW 386.54

InChIKey RUNXTAASJGZDQY-SCXBUKRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.824

PSA 155.19

MR 110.068

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.76071

PM7_Total_Energy_ev -4725.06794

PM7_Electronic_Energy_ev -43869.6261

PM7_Dipole_Debye 7.06127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 400.14

PM7_COSMO_Volue_cubic_ang 532.13

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.8277163288288287

OPENEYE_Name (2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]-~{N}-dodecyl-pentanamide

SMILES C(=O)(C(CCCN=C(N)N[N+](=O)[O-])N)NCCCCCCCCCCCC

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

InChI 1/C18H38N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H3,20,22,23)/f/h21,23H,20H2

InChI_3D 1S/C18H39N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H,26,27)(H3,20,22,23)/t16-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,21,20,22,19,23,24,26,25,27/E:(26,27)/F:m/E:m/CRV:24.5/rA:65cCCCCCCCCCCCCCCCCCCNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;w2s16;s2;s18;s1s17;s2;s23;s24;d1;d24;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;s17;s18;s20;s20;s21;s21;s22;s23;/rC:;-3.5,-4.3301,0;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;1.5,4.3301,0;1,3.4641,0;-1.5,-2.5981,0;.5,2.5981,0;-1,-1.7321,0;-2,-3.4641,0;0,1.7321,0;-.5,-.866,0;-2.5,-4.3301,0;-4,-3.4641,0;.366,-1.366,0;-.5,.866,0;-4,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;1,0,0;-2.5,-6.0622,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;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;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.933,2.3481,0;.067,2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-3.75,-3.0311,0;-4.5,-3.4641,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-4.5,-5.1962,0;

Duplicates CHEMBL107411_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t0.sdf

Formula	C₁₈H₃₈N₆O₃
MW	386.54
InChIKey	RUNXTAASJGZDQY-SCXBUKRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.824
PSA	155.19
MR	110.068
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.76071
PM7_Total_Energy_ev	-4725.06794
PM7_Electronic_Energy_ev	-43869.6261
PM7_Dipole_Debye	7.06127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	400.14
PM7_COSMO_Volue_cubic_ang	532.13
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.8277163288288287
OPENEYE_Name	(2~{S})-2-amino-5-[(~{E})-[amino(nitramido)methylene]amino]-~{N}-dodecyl-pentanamide
SMILES	C(=O)(C(CCCN=C(N)N[N+](=O)[O-])N)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCC/N=C(/N[N](=O)O)N)N
InChI	1/C18H38N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H3,20,22,23)/f/h21,23H,20H2
InChI_3D	1S/C18H39N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H,26,27)(H3,20,22,23)/t16-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,21,20,22,19,23,24,26,25,27/E:(26,27)/F:m/E:m/CRV:24.5/rA:65cCCCCCCCCCCCCCCCCCCNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;w2s16;s2;s18;s1s17;s2;s23;s24;d1;d24;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;s17;s18;s20;s20;s21;s21;s22;s23;/rC:;-3.5,-4.3301,0;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;1.5,4.3301,0;1,3.4641,0;-1.5,-2.5981,0;.5,2.5981,0;-1,-1.7321,0;-2,-3.4641,0;0,1.7321,0;-.5,-.866,0;-2.5,-4.3301,0;-4,-3.4641,0;.366,-1.366,0;-.5,.866,0;-4,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;1,0,0;-2.5,-6.0622,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;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;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;.933,2.3481,0;.067,2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-3.75,-3.0311,0;-4.5,-3.4641,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-4.5,-5.1962,0;
Duplicates	CHEMBL107411_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t0.sdf