CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188868_s0 (103149)

Formula C₁₈H₂₁O₃P

MW 316.34

InChIKey ZMDDERVSCYEKPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 4.3921

PSA 53.18

MR 91.109

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.2707

PM7_Total_Energy_ev -3557.09296

PM7_Electronic_Energy_ev -26653.9366

PM7_Dipole_Debye 4.1723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 332.58

PM7_COSMO_Volue_cubic_ang 396.09

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.5861766060533555

OPENEYE_Name [ethoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

SMILES c1ccc(cc1)P(=O)(C(=O)c2c(cc(cc2C)C)C)OCC

Canonical_SMILES CCO[P@](=O)(C(=O)c1c(C)cc(cc1C)C)c1ccccc1

InChI 1/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3

InChI_3D 1S/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3/t22-/m0/s1

AuxInfo 1/0/N:17,14,15,16,18,1,2,3,4,5,6,7,9,10,11,12,8,13,19,20,21,22/E:(3,4)(7,8)(9,10)(11,12)(14,15)/rA:43cCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s6d8;d7s8;d4s5;s8;s9;s10;s11;;s17;d13;;s18;s12s13d20s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3786,6.3907,0;-3.2505,4.8905,0;-1.5155,4.8854,0;-3.2476,5.8957,0;-1.5126,5.8906,0;-2.3845,4.3803,0;0,2.0104,0;0,4.0104,0;-4.1114,6.3995,0;-.6458,6.3893,0;-2.3875,3.3803,0;3,3.0104,0;2,3.0104,0;.866,4.5104,0;-1,3.0104,0;1,3.0104,0;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;-2.3771,6.8907,0;-3.685,4.6431,0;-3.8595,6.8314,0;-4.3633,5.9676,0;-4.5433,6.6514,0;-.3965,5.9559,0;-.8952,6.8227,0;-.2124,6.6386,0;-1.8875,3.3788,0;-2.8875,3.3817,0;-2.389,2.8803,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;2,2.5104,0;2,3.5104,0;

Duplicates ChEBI188868_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188868_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188868_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188868_s0.sdf

Formula	C₁₈H₂₁O₃P
MW	316.34
InChIKey	ZMDDERVSCYEKPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	4.3921
PSA	53.18
MR	91.109
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.2707
PM7_Total_Energy_ev	-3557.09296
PM7_Electronic_Energy_ev	-26653.9366
PM7_Dipole_Debye	4.1723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	332.58
PM7_COSMO_Volue_cubic_ang	396.09
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.5861766060533555
OPENEYE_Name	[ethoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILES	c1ccc(cc1)P(=O)(C(=O)c2c(cc(cc2C)C)C)OCC
Canonical_SMILES	CCO[P@](=O)(C(=O)c1c(C)cc(cc1C)C)c1ccccc1
InChI	1/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3
InChI_3D	1S/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3/t22-/m0/s1
AuxInfo	1/0/N:17,14,15,16,18,1,2,3,4,5,6,7,9,10,11,12,8,13,19,20,21,22/E:(3,4)(7,8)(9,10)(11,12)(14,15)/rA:43cCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;s6d8;d7s8;d4s5;s8;s9;s10;s11;;s17;d13;;s18;s12s13d20s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3786,6.3907,0;-3.2505,4.8905,0;-1.5155,4.8854,0;-3.2476,5.8957,0;-1.5126,5.8906,0;-2.3845,4.3803,0;0,2.0104,0;0,4.0104,0;-4.1114,6.3995,0;-.6458,6.3893,0;-2.3875,3.3803,0;3,3.0104,0;2,3.0104,0;.866,4.5104,0;-1,3.0104,0;1,3.0104,0;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;-2.3771,6.8907,0;-3.685,4.6431,0;-3.8595,6.8314,0;-4.3633,5.9676,0;-4.5433,6.6514,0;-.3965,5.9559,0;-.8952,6.8227,0;-.2124,6.6386,0;-1.8875,3.3788,0;-2.8875,3.3817,0;-2.389,2.8803,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;2,2.5104,0;2,3.5104,0;
Duplicates	ChEBI188868_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188868_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188868_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188868_s0.sdf