CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00330_p7 (307)

Formula C₁₀H₂₅N₂O₂

MW 205.32

InChIKey AEUTYOVWOVBAKS-WOKSDJDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP -0.9279

PSA 69.1

MR 59.3687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.2266

PM7_Total_Energy_ev -2522.46552

PM7_Electronic_Energy_ev -16117.68928

PM7_Dipole_Debye 7.70456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.638

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 280.38

PM7_COSMO_Volue_cubic_ang 290.27

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 12.638

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -8.313

PM7_Electronigativity_ev 8.313

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 7.989129364161849

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)propyl]-[2-[[(1~{S})-1-(hydroxymethyl)propyl]amino]ethyl]ammonium

SMILES CCC(CO)NCC[NH2+]C(CC)CO

Canonical_SMILES CC[C@H](NCC[NH2+][C@H](CO)CC)CO

InChI 1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/fC10H25N2O2/h11H/q+1

InChI_3D 1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:2,1,4,3,6,5,8,7,10,9,12,11,14,13/rA:39cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s3s7;s4s8;s5s9;s6s10;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s12;/rC:;5.0981,3.0981,0;0,1,0;4.5981,2.2321,0;1.5,2.866,0;2.366,2.366,0;-1,2,0;3.5981,.5,0;0,2,0;4.0981,1.366,0;1,2,0;3.2321,1.866,0;-2,2,0;3.0981,-.366,0;.5,0,0;0,-.5,0;-.5,0,0;5.5311,2.8481,0;4.6651,3.3481,0;5.3481,3.5311,0;-.5,1,0;.5,1,0;4.1651,2.4821,0;5.0311,1.9821,0;1.067,3.116,0;1.75,3.299,0;2.116,1.933,0;2.616,2.799,0;-1,2.5,0;-1,1.5,0;3.1651,.75,0;4.0311,.25,0;0,2.5,0;4.5311,1.116,0;1.25,1.567,0;2.9821,1.433,0;-2.25,2.433,0;2.5981,-.366,0;3.4821,2.299,0;

Duplicates DB00330_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p7.sdf

Formula	C₁₀H₂₅N₂O₂
MW	205.32
InChIKey	AEUTYOVWOVBAKS-WOKSDJDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	-0.9279
PSA	69.1
MR	59.3687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.2266
PM7_Total_Energy_ev	-2522.46552
PM7_Electronic_Energy_ev	-16117.68928
PM7_Dipole_Debye	7.70456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.638
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	280.38
PM7_COSMO_Volue_cubic_ang	290.27
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	12.638
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-8.313
PM7_Electronigativity_ev	8.313
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	7.989129364161849
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)propyl]-[2-[[(1~{S})-1-(hydroxymethyl)propyl]amino]ethyl]ammonium
SMILES	CCC(CO)NCC[NH2+]C(CC)CO
Canonical_SMILES	CC[C@H](NCC[NH2+][C@H](CO)CC)CO
InChI	1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/fC10H25N2O2/h11H/q+1
InChI_3D	1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:2,1,4,3,6,5,8,7,10,9,12,11,14,13/rA:39cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s3s7;s4s8;s5s9;s6s10;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s12;/rC:;5.0981,3.0981,0;0,1,0;4.5981,2.2321,0;1.5,2.866,0;2.366,2.366,0;-1,2,0;3.5981,.5,0;0,2,0;4.0981,1.366,0;1,2,0;3.2321,1.866,0;-2,2,0;3.0981,-.366,0;.5,0,0;0,-.5,0;-.5,0,0;5.5311,2.8481,0;4.6651,3.3481,0;5.3481,3.5311,0;-.5,1,0;.5,1,0;4.1651,2.4821,0;5.0311,1.9821,0;1.067,3.116,0;1.75,3.299,0;2.116,1.933,0;2.616,2.799,0;-1,2.5,0;-1,1.5,0;3.1651,.75,0;4.0311,.25,0;0,2.5,0;4.5311,1.116,0;1.25,1.567,0;2.9821,1.433,0;-2.25,2.433,0;2.5981,-.366,0;3.4821,2.299,0;
Duplicates	DB00330_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p7.sdf