CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01255_p0 (1481)

Formula C₁₅H₂₅N₃O

MW 263.38

InChIKey VOBHXZCDAVEXEY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.9816

PSA 81.14

MR 78.2805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.12182

PM7_Total_Energy_ev -3034.48333

PM7_Electronic_Energy_ev -22106.44461

PM7_Dipole_Debye 1.84299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 328.39

PM7_COSMO_Volue_cubic_ang 361.8

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.658

PM7_Global_Hardness_ev 4.829

PM7_Global_Softness_ev 0.2070822116380203

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.20725

PM7_Electrophilicity_ev 2.2014206875129427

OPENEYE_Name (2~{S})-2,6-diamino-~{N}-[(1~{S})-1-methyl-2-phenyl-ethyl]hexanamide

SMILES c1ccc(cc1)CC(C)NC(=O)C(CCCCN)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](Cc1ccccc1)C)N

InChI 1/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1

AuxInfo 1/1/N:8,1,2,3,10,11,4,5,12,13,9,15,6,14,7,16,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s10;s10;s11;s7s12;s8s9;s13;s14;s7s15;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.866,4.5104,0;-2,3.0104,0;0,3.0104,0;-1.866,7.5104,0;-1.866,8.5104,0;-1.866,6.5104,0;-1.866,9.5104,0;-1.866,5.5104,0;-1,3.0104,0;-1.866,10.5104,0;-2.866,5.5104,0;-1,4.0104,0;-2.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1.366,7.5104,0;-2.366,7.5104,0;-2.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-2.366,6.5104,0;-2.366,9.5104,0;-1.366,9.5104,0;-1.366,5.5104,0;-1,2.5104,0;-2.299,10.7604,0;-1.433,10.7604,0;-3.116,5.0774,0;-3.116,5.9434,0;-.567,4.2604,0;

Duplicates DB01255_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p0.sdf

Formula	C₁₅H₂₅N₃O
MW	263.38
InChIKey	VOBHXZCDAVEXEY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.9816
PSA	81.14
MR	78.2805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.12182
PM7_Total_Energy_ev	-3034.48333
PM7_Electronic_Energy_ev	-22106.44461
PM7_Dipole_Debye	1.84299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	328.39
PM7_COSMO_Volue_cubic_ang	361.8
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.658
PM7_Global_Hardness_ev	4.829
PM7_Global_Softness_ev	0.2070822116380203
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.20725
PM7_Electrophilicity_ev	2.2014206875129427
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-[(1~{S})-1-methyl-2-phenyl-ethyl]hexanamide
SMILES	c1ccc(cc1)CC(C)NC(=O)C(CCCCN)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](Cc1ccccc1)C)N
InChI	1/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1
AuxInfo	1/1/N:8,1,2,3,10,11,4,5,12,13,9,15,6,14,7,16,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s10;s10;s11;s7s12;s8s9;s13;s14;s7s15;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.866,4.5104,0;-2,3.0104,0;0,3.0104,0;-1.866,7.5104,0;-1.866,8.5104,0;-1.866,6.5104,0;-1.866,9.5104,0;-1.866,5.5104,0;-1,3.0104,0;-1.866,10.5104,0;-2.866,5.5104,0;-1,4.0104,0;-2.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1.366,7.5104,0;-2.366,7.5104,0;-2.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-2.366,6.5104,0;-2.366,9.5104,0;-1.366,9.5104,0;-1.366,5.5104,0;-1,2.5104,0;-2.299,10.7604,0;-1.433,10.7604,0;-3.116,5.0774,0;-3.116,5.9434,0;-.567,4.2604,0;
Duplicates	DB01255_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01255_p0.sdf