CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189224_p0 (103469)

Formula C₉H₂₂NOP

MW 191.25

InChIKey LXZOBDFRHHSXTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.6854

PSA 30.12

MR 56.9365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.63996

PM7_Total_Energy_ev -2059.8914

PM7_Electronic_Energy_ev -13002.59201

PM7_Dipole_Debye 4.48306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev 2.058

PM7_COSMO_Area_square_ang 231.67

PM7_COSMO_Volue_cubic_ang 268.72

PM7_Electron_Affinity_ev -2.058

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 10.525

PM7_Global_Hardness_ev 5.2625

PM7_Global_Softness_ev 0.19002375296912113

PM7_Chemical_Potential_ev -3.2045

PM7_Electronigativity_ev 3.2045

PM7_Back_Donation_Energy_ev -1.315625

PM7_Electrophilicity_ev 0.9756598812351543

OPENEYE_Name 1-diisopropylphosphoryl-~{N},~{N}-dimethyl-methanamine

SMILES CC(C)P(=O)(CN(C)C)C(C)C

Canonical_SMILES CN(CP(=O)(C(C)C)C(C)C)C

InChI 1/C9H22NOP/c1-8(2)12(11,9(3)4)7-10(5)6/h8-9H,7H2,1-6H3

InChI_3D 1S/C9H22NOP/c1-8(2)12(11,9(3)4)7-10(5)6/h8-9H,7H2,1-6H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(8,9)/rA:34nCCCCCCCCCNOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6s7;;s7s8s9d11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;/rC:;1,1,0;-3,1,0;-2,0,0;-1.866,3.5,0;-.134,3.5,0;-1,2,0;0,1,0;-2,1,0;-1,3,0;-1,0,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1.5,1,0;1,.5,0;-3,1.5,0;-3,.5,0;-3.5,1,0;-1.5,0,0;-2.5,0,0;-2,-.5,0;-2.116,3.067,0;-2.299,3.75,0;-1.616,3.933,0;-.384,3.933,0;.116,3.067,0;.299,3.75,0;-.5,2,0;-1.5,2,0;0,1.5,0;-2,1.5,0;

Duplicates ChEBI189224_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p0.sdf

Formula	C₉H₂₂NOP
MW	191.25
InChIKey	LXZOBDFRHHSXTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.6854
PSA	30.12
MR	56.9365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.63996
PM7_Total_Energy_ev	-2059.8914
PM7_Electronic_Energy_ev	-13002.59201
PM7_Dipole_Debye	4.48306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	2.058
PM7_COSMO_Area_square_ang	231.67
PM7_COSMO_Volue_cubic_ang	268.72
PM7_Electron_Affinity_ev	-2.058
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	10.525
PM7_Global_Hardness_ev	5.2625
PM7_Global_Softness_ev	0.19002375296912113
PM7_Chemical_Potential_ev	-3.2045
PM7_Electronigativity_ev	3.2045
PM7_Back_Donation_Energy_ev	-1.315625
PM7_Electrophilicity_ev	0.9756598812351543
OPENEYE_Name	1-diisopropylphosphoryl-~{N},~{N}-dimethyl-methanamine
SMILES	CC(C)P(=O)(CN(C)C)C(C)C
Canonical_SMILES	CN(CP(=O)(C(C)C)C(C)C)C
InChI	1/C9H22NOP/c1-8(2)12(11,9(3)4)7-10(5)6/h8-9H,7H2,1-6H3
InChI_3D	1S/C9H22NOP/c1-8(2)12(11,9(3)4)7-10(5)6/h8-9H,7H2,1-6H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(8,9)/rA:34nCCCCCCCCCNOPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6s7;;s7s8s9d11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;/rC:;1,1,0;-3,1,0;-2,0,0;-1.866,3.5,0;-.134,3.5,0;-1,2,0;0,1,0;-2,1,0;-1,3,0;-1,0,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1.5,1,0;1,.5,0;-3,1.5,0;-3,.5,0;-3.5,1,0;-1.5,0,0;-2.5,0,0;-2,-.5,0;-2.116,3.067,0;-2.299,3.75,0;-1.616,3.933,0;-.384,3.933,0;.116,3.067,0;.299,3.75,0;-.5,2,0;-1.5,2,0;0,1.5,0;-2,1.5,0;
Duplicates	ChEBI189224_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p0.sdf