CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16631_p0 (13058)

Formula C₉H₂₂N₂O

MW 174.29

InChIKey KUKNLWUAKYIWDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.1251

PSA 44.29

MR 52.1422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.66504

PM7_Total_Energy_ev -2070.42935

PM7_Electronic_Energy_ev -12945.96206

PM7_Dipole_Debye 1.73899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev 2.425

PM7_COSMO_Area_square_ang 242.55

PM7_COSMO_Volue_cubic_ang 258.48

PM7_Electron_Affinity_ev -2.425

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 11.119

PM7_Global_Hardness_ev 5.5595

PM7_Global_Softness_ev 0.17987229067362173

PM7_Chemical_Potential_ev -3.1345

PM7_Electronigativity_ev 3.1345

PM7_Back_Donation_Energy_ev -1.389875

PM7_Electrophilicity_ev 0.8836307446712834

OPENEYE_Name 1,3-bis(isopropylamino)propan-2-ol

SMILES CC(C)NCC(CNC(C)C)O

Canonical_SMILES OC(CNC(C)C)CNC(C)C

InChI 1/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3

InChI_3D 1S/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:34nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s5s7;s6s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;0,2,0;-5,-2.4641,0;-4,-3.4641,0;-1.5,.134,0;-2.5,-1.5981,0;0,1,0;-4,-2.4641,0;-2,-.7321,0;-1,1,0;-3,-2.4641,0;-2.866,-.2321,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-5,-1.9641,0;-5,-2.9641,0;-5.5,-2.4641,0;-3.5,-3.4641,0;-4.5,-3.4641,0;-4,-3.9641,0;-1.067,-.116,0;-1.933,.384,0;-2.933,-1.3481,0;-2.067,-1.8481,0;.5,1,0;-4,-1.9641,0;-1.567,-.9821,0;-1.25,1.433,0;-2.75,-2.8971,0;-2.866,.2679,0;

Duplicates DB16631_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p0.sdf

Formula	C₉H₂₂N₂O
MW	174.29
InChIKey	KUKNLWUAKYIWDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.1251
PSA	44.29
MR	52.1422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.66504
PM7_Total_Energy_ev	-2070.42935
PM7_Electronic_Energy_ev	-12945.96206
PM7_Dipole_Debye	1.73899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	2.425
PM7_COSMO_Area_square_ang	242.55
PM7_COSMO_Volue_cubic_ang	258.48
PM7_Electron_Affinity_ev	-2.425
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	11.119
PM7_Global_Hardness_ev	5.5595
PM7_Global_Softness_ev	0.17987229067362173
PM7_Chemical_Potential_ev	-3.1345
PM7_Electronigativity_ev	3.1345
PM7_Back_Donation_Energy_ev	-1.389875
PM7_Electrophilicity_ev	0.8836307446712834
OPENEYE_Name	1,3-bis(isopropylamino)propan-2-ol
SMILES	CC(C)NCC(CNC(C)C)O
Canonical_SMILES	OC(CNC(C)C)CNC(C)C
InChI	1/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3
InChI_3D	1S/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(10,11)/rA:34nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;s5s7;s6s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;0,2,0;-5,-2.4641,0;-4,-3.4641,0;-1.5,.134,0;-2.5,-1.5981,0;0,1,0;-4,-2.4641,0;-2,-.7321,0;-1,1,0;-3,-2.4641,0;-2.866,-.2321,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-5,-1.9641,0;-5,-2.9641,0;-5.5,-2.4641,0;-3.5,-3.4641,0;-4.5,-3.4641,0;-4,-3.9641,0;-1.067,-.116,0;-1.933,.384,0;-2.933,-1.3481,0;-2.067,-1.8481,0;.5,1,0;-4,-1.9641,0;-1.567,-.9821,0;-1.25,1.433,0;-2.75,-2.8971,0;-2.866,.2679,0;
Duplicates	DB16631_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p0.sdf