CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00330_p0 (306)

Formula C₁₀H₂₄N₂O₂

MW 204.31

InChIKey AEUTYOVWOVBAKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.4892

PSA 64.52

MR 58.111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.49094

PM7_Total_Energy_ev -2515.41947

PM7_Electronic_Energy_ev -15804.39611

PM7_Dipole_Debye 4.86296

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 2.238

PM7_COSMO_Area_square_ang 277.99

PM7_COSMO_Volue_cubic_ang 287.14

PM7_Electron_Affinity_ev -2.238

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 11.398

PM7_Global_Hardness_ev 5.699

PM7_Global_Softness_ev 0.1754693805930865

PM7_Chemical_Potential_ev -3.461

PM7_Electronigativity_ev 3.461

PM7_Back_Donation_Energy_ev -1.42475

PM7_Electrophilicity_ev 1.0509318301456396

OPENEYE_Name (2~{S})-2-[2-[[(1~{S})-1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol

SMILES CCC(CO)NCCNC(CC)CO

Canonical_SMILES CC[C@H](NCCN[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

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

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;2.5981,7.5,0;0,1,0;2.5981,6.5,0;.866,3.5,0;1.7321,4,0;-1,2,0;3.5981,5.5,0;0,2,0;2.5981,5.5,0;0,3,0;2.5981,4.5,0;-2,2,0;4.5981,5.5,0;.5,0,0;0,-.5,0;-.5,0,0;2.0981,7.5,0;3.0981,7.5,0;2.5981,8,0;-.5,1,0;.5,1,0;3.0981,6.5,0;2.0981,6.5,0;1.116,3.067,0;.616,3.933,0;1.4821,4.433,0;1.9821,3.567,0;-1,1.5,0;-1,2.5,0;3.5981,6,0;3.5981,5,0;.5,2,0;2.0981,5.5,0;-.433,3.25,0;3.0311,4.25,0;-2.25,1.567,0;4.8481,5.933,0;

Duplicates DB00330_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p0.sdf

Formula	C₁₀H₂₄N₂O₂
MW	204.31
InChIKey	AEUTYOVWOVBAKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.4892
PSA	64.52
MR	58.111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.49094
PM7_Total_Energy_ev	-2515.41947
PM7_Electronic_Energy_ev	-15804.39611
PM7_Dipole_Debye	4.86296
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	2.238
PM7_COSMO_Area_square_ang	277.99
PM7_COSMO_Volue_cubic_ang	287.14
PM7_Electron_Affinity_ev	-2.238
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	11.398
PM7_Global_Hardness_ev	5.699
PM7_Global_Softness_ev	0.1754693805930865
PM7_Chemical_Potential_ev	-3.461
PM7_Electronigativity_ev	3.461
PM7_Back_Donation_Energy_ev	-1.42475
PM7_Electrophilicity_ev	1.0509318301456396
OPENEYE_Name	(2~{S})-2-[2-[[(1~{S})-1-(hydroxymethyl)propyl]amino]ethylamino]butan-1-ol
SMILES	CCC(CO)NCCNC(CC)CO
Canonical_SMILES	CC[C@H](NCCN[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
InChI_3D	1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;2.5981,7.5,0;0,1,0;2.5981,6.5,0;.866,3.5,0;1.7321,4,0;-1,2,0;3.5981,5.5,0;0,2,0;2.5981,5.5,0;0,3,0;2.5981,4.5,0;-2,2,0;4.5981,5.5,0;.5,0,0;0,-.5,0;-.5,0,0;2.0981,7.5,0;3.0981,7.5,0;2.5981,8,0;-.5,1,0;.5,1,0;3.0981,6.5,0;2.0981,6.5,0;1.116,3.067,0;.616,3.933,0;1.4821,4.433,0;1.9821,3.567,0;-1,1.5,0;-1,2.5,0;3.5981,6,0;3.5981,5,0;.5,2,0;2.0981,5.5,0;-.433,3.25,0;3.0311,4.25,0;-2.25,1.567,0;4.8481,5.933,0;
Duplicates	DB00330_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00330_p0.sdf