CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13247_p7 (10977)

Formula C₁₄H₂₈N₃O₂

MW 270.39

InChIKey ZULJGOSFKWFVRX-XGGMIUJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP -0.2445

PSA 53.85

MR 81.4644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.57639

PM7_Total_Energy_ev -3242.27852

PM7_Electronic_Energy_ev -26286.79414

PM7_Dipole_Debye 5.50585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.487

PM7_LUMO_Energy_ev -3.008

PM7_COSMO_Area_square_ang 293.13

PM7_COSMO_Volue_cubic_ang 360.13

PM7_Electron_Affinity_ev 3.008

PM7_Ionization_Energy_ev 12.487

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -7.7475

PM7_Electronigativity_ev 7.7475

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 6.3322878204451944

OPENEYE_Name diisopropyl-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]ammonium

SMILES C1(=O)CCCN1CC(=O)NCC[NH+](C(C)C)C(C)C

Canonical_SMILES O=C(CN1CCCC1=O)NCC[NH+](C(C)C)C(C)C

InChI 1/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)/p+1/fC14H28N3O2/h15,17H/q+1

InChI_3D 1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)/p+1

AuxInfo 1/1/N:6,7,8,9,4,3,11,5,12,10,13,14,2,1,16,15,17,19,18/E:(1,2,3,4)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;;;;s2;;s11;s6s7;s8s9;s1s5s10;s2s11;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;3.3645,3.047,0;4.363,4.0485,0;3.3584,7.047,0;4.3599,6.0485,0;.4993,2.5426,0;1.3615,5.0439,0;2.3615,5.0454,0;3.363,4.047,0;3.3599,6.047,0;.5008,1.5426,0;1.363,4.0439,0;3.3615,5.047,0;-1.2577,1.2604,0;-.369,4.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;2.8645,3.0462,0;3.8645,3.0477,0;3.3653,2.547,0;4.3638,3.5485,0;4.3622,4.5485,0;4.863,4.0493,0;3.8584,7.0477,0;2.8584,7.0462,0;3.3577,7.547,0;4.3607,5.5485,0;4.8599,6.0493,0;4.3592,6.5485,0;.9993,2.5434,0;-.0007,2.5418,0;.8615,5.0432,0;1.3607,5.5439,0;2.3607,5.5454,0;2.3622,4.5454,0;2.863,4.0462,0;2.8599,6.0462,0;1.7964,3.7946,0;3.8615,5.0477,0;

Duplicates DB13247_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p7.sdf

Formula	C₁₄H₂₈N₃O₂
MW	270.39
InChIKey	ZULJGOSFKWFVRX-XGGMIUJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	-0.2445
PSA	53.85
MR	81.4644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.57639
PM7_Total_Energy_ev	-3242.27852
PM7_Electronic_Energy_ev	-26286.79414
PM7_Dipole_Debye	5.50585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.487
PM7_LUMO_Energy_ev	-3.008
PM7_COSMO_Area_square_ang	293.13
PM7_COSMO_Volue_cubic_ang	360.13
PM7_Electron_Affinity_ev	3.008
PM7_Ionization_Energy_ev	12.487
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-7.7475
PM7_Electronigativity_ev	7.7475
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	6.3322878204451944
OPENEYE_Name	diisopropyl-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]ammonium
SMILES	C1(=O)CCCN1CC(=O)NCC[NH+](C(C)C)C(C)C
Canonical_SMILES	O=C(CN1CCCC1=O)NCC[NH+](C(C)C)C(C)C
InChI	1/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)/p+1/fC14H28N3O2/h15,17H/q+1
InChI_3D	1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)/p+1
AuxInfo	1/1/N:6,7,8,9,4,3,11,5,12,10,13,14,2,1,16,15,17,19,18/E:(1,2,3,4)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;;;;s2;;s11;s6s7;s8s9;s1s5s10;s2s11;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;3.3645,3.047,0;4.363,4.0485,0;3.3584,7.047,0;4.3599,6.0485,0;.4993,2.5426,0;1.3615,5.0439,0;2.3615,5.0454,0;3.363,4.047,0;3.3599,6.047,0;.5008,1.5426,0;1.363,4.0439,0;3.3615,5.047,0;-1.2577,1.2604,0;-.369,4.0413,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;2.8645,3.0462,0;3.8645,3.0477,0;3.3653,2.547,0;4.3638,3.5485,0;4.3622,4.5485,0;4.863,4.0493,0;3.8584,7.0477,0;2.8584,7.0462,0;3.3577,7.547,0;4.3607,5.5485,0;4.8599,6.0493,0;4.3592,6.5485,0;.9993,2.5434,0;-.0007,2.5418,0;.8615,5.0432,0;1.3607,5.5439,0;2.3607,5.5454,0;2.3622,4.5454,0;2.863,4.0462,0;2.8599,6.0462,0;1.7964,3.7946,0;3.8615,5.0477,0;
Duplicates	DB13247_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p7.sdf