CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30671 (8912)

Formula C₈H₁₁P

MW 138.15

InChIKey HASCQPSFPAKVEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.0534

PSA 13.59

MR 44.724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.45245

PM7_Total_Energy_ev -1306.47698

PM7_Electronic_Energy_ev -6246.94355

PM7_Dipole_Debye 3.1047

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 179.66

PM7_COSMO_Volue_cubic_ang 182.55

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.724334205735093

OPENEYE_Name dimethyl(phenyl)phosphane

SMILES c1ccc(cc1)P(C)C

Canonical_SMILES CP(c1ccccc1)C

InChI 1/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3

InChI_3D 1S/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/rA:20nCCCCCCCCPHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;

Duplicates ChEBI30671

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30671.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30671.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30671.sdf

Formula	C₈H₁₁P
MW	138.15
InChIKey	HASCQPSFPAKVEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.0534
PSA	13.59
MR	44.724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.45245
PM7_Total_Energy_ev	-1306.47698
PM7_Electronic_Energy_ev	-6246.94355
PM7_Dipole_Debye	3.1047
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	179.66
PM7_COSMO_Volue_cubic_ang	182.55
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.724334205735093
OPENEYE_Name	dimethyl(phenyl)phosphane
SMILES	c1ccc(cc1)P(C)C
Canonical_SMILES	CP(c1ccccc1)C
InChI	1/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI_3D	1S/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/rA:20nCCCCCCCCPHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;
Duplicates	ChEBI30671
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30671.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30671.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30671.sdf