CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189224_p7 (103470)

Formula C₉H₂₃NOP

MW 192.26

InChIKey LXZOBDFRHHSXTQ-WKZZEYELNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 1.2683

PSA 31.32

MR 58.1942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.27157

PM7_Total_Energy_ev -2067.02146

PM7_Electronic_Energy_ev -13204.18436

PM7_Dipole_Debye 9.60235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.413

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 236.58

PM7_COSMO_Volue_cubic_ang 273.79

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 12.413

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -8.199

PM7_Electronigativity_ev 8.199

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 7.97622223540579

OPENEYE_Name diisopropylphosphorylmethyl(dimethyl)ammonium

SMILES CC(C)P(=O)(C[NH+](C)C)C(C)C

Canonical_SMILES C[NH+](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/p+1/fC9H23NOP/h10H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(8,9)/F:m/E:m/rA:35nCCCCCCCCCN+OPHHHHHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;1,1,0;-3,1,0;-2,0,0;-2,3,0;-1,4,0;-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;-2,2.5,0;-2,3.5,0;-2.5,3,0;-1.5,4,0;-.5,4,0;-1,4.5,0;-.5,2,0;-1.5,2,0;0,1.5,0;-2,1.5,0;-.5,3,0;

Duplicates ChEBI189224_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p7.sdf

Formula	C₉H₂₃NOP
MW	192.26
InChIKey	LXZOBDFRHHSXTQ-WKZZEYELNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	1.2683
PSA	31.32
MR	58.1942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.27157
PM7_Total_Energy_ev	-2067.02146
PM7_Electronic_Energy_ev	-13204.18436
PM7_Dipole_Debye	9.60235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.413
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	236.58
PM7_COSMO_Volue_cubic_ang	273.79
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	12.413
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-8.199
PM7_Electronigativity_ev	8.199
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	7.97622223540579
OPENEYE_Name	diisopropylphosphorylmethyl(dimethyl)ammonium
SMILES	CC(C)P(=O)(C[NH+](C)C)C(C)C
Canonical_SMILES	C[NH+](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/p+1/fC9H23NOP/h10H/q+1
InChI_3D	1S/C9H22NOP/c1-8(2)12(11,9(3)4)7-10(5)6/h8-9H,7H2,1-6H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(8,9)/F:m/E:m/rA:35nCCCCCCCCCN+OPHHHHHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;1,1,0;-3,1,0;-2,0,0;-2,3,0;-1,4,0;-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;-2,2.5,0;-2,3.5,0;-2.5,3,0;-1.5,4,0;-.5,4,0;-1,4.5,0;-.5,2,0;-1.5,2,0;0,1.5,0;-2,1.5,0;-.5,3,0;
Duplicates	ChEBI189224_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189224_p7.sdf