CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16631_p7 (13059)

Formula C₉H₂₄N₂O

MW 176.3

InChIKey KUKNLWUAKYIWDI-KYLNJPIBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 36

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP -1.7091

PSA 53.45

MR 54.6576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.47195

PM7_Total_Energy_ev -2082.32494

PM7_Electronic_Energy_ev -13379.19066

PM7_Dipole_Debye 1.94248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.198

PM7_LUMO_Energy_ev -7.096

PM7_COSMO_Area_square_ang 251.27

PM7_COSMO_Volue_cubic_ang 261.21

PM7_Electron_Affinity_ev 7.096

PM7_Ionization_Energy_ev 19.198

PM7_Energy_Gap_ev 12.102

PM7_Global_Hardness_ev 6.051

PM7_Global_Softness_ev 0.16526194017517765

PM7_Chemical_Potential_ev -13.147

PM7_Electronigativity_ev 13.147

PM7_Back_Donation_Energy_ev -1.51275

PM7_Electrophilicity_ev 14.2822350851099

OPENEYE_Name [2-hydroxy-3-(isopropylammonio)propyl]-isopropyl-ammonium

SMILES CC(C)[NH2+]CC(C[NH2+]C(C)C)O

Canonical_SMILES OC(C[NH2+]C(C)C)C[NH2+]C(C)C

InChI 1/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3/p+2/fC9H24N2O/h10-11H/q+2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:36nCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;0,2,0;2,-2,0;4,-2,0;2,1,0;3,0,0;0,1,0;3,-2,0;3,1,0;1,1,0;3,-1,0;3,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;0,2.5,0;-.5,2,0;2,-2.5,0;2,-1.5,0;1.5,-2,0;4,-1.5,0;4,-2.5,0;4.5,-2,0;2,1.5,0;2,.5,0;3.5,0,0;2.5,0,0;-.5,1,0;3,-2.5,0;3.5,1,0;1,1.5,0;3.5,-1,0;3.433,2.25,0;1,.5,0;2.5,-1,0;

Duplicates DB16631_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p7.sdf

Formula	C₉H₂₄N₂O
MW	176.3
InChIKey	KUKNLWUAKYIWDI-KYLNJPIBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	36
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	-1.7091
PSA	53.45
MR	54.6576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.47195
PM7_Total_Energy_ev	-2082.32494
PM7_Electronic_Energy_ev	-13379.19066
PM7_Dipole_Debye	1.94248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.198
PM7_LUMO_Energy_ev	-7.096
PM7_COSMO_Area_square_ang	251.27
PM7_COSMO_Volue_cubic_ang	261.21
PM7_Electron_Affinity_ev	7.096
PM7_Ionization_Energy_ev	19.198
PM7_Energy_Gap_ev	12.102
PM7_Global_Hardness_ev	6.051
PM7_Global_Softness_ev	0.16526194017517765
PM7_Chemical_Potential_ev	-13.147
PM7_Electronigativity_ev	13.147
PM7_Back_Donation_Energy_ev	-1.51275
PM7_Electrophilicity_ev	14.2822350851099
OPENEYE_Name	[2-hydroxy-3-(isopropylammonio)propyl]-isopropyl-ammonium
SMILES	CC(C)[NH2+]CC(C[NH2+]C(C)C)O
Canonical_SMILES	OC(C[NH2+]C(C)C)C[NH2+]C(C)C
InChI	1/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3/p+2/fC9H24N2O/h10-11H/q+2
InChI_3D	1S/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:36nCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;0,2,0;2,-2,0;4,-2,0;2,1,0;3,0,0;0,1,0;3,-2,0;3,1,0;1,1,0;3,-1,0;3,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;0,2.5,0;-.5,2,0;2,-2.5,0;2,-1.5,0;1.5,-2,0;4,-1.5,0;4,-2.5,0;4.5,-2,0;2,1.5,0;2,.5,0;3.5,0,0;2.5,0,0;-.5,1,0;3,-2.5,0;3.5,1,0;1,1.5,0;3.5,-1,0;3.433,2.25,0;1,.5,0;2.5,-1,0;
Duplicates	DB16631_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16631_p7.sdf