CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105772 (6004)

Formula C₁₃H₁₁O₃P

MW 246.2

InChIKey IZTWMJRGKYHMCJ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.9341

PSA 67.34

MR 65.8761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.56831

PM7_Total_Energy_ev -2808.77449

PM7_Electronic_Energy_ev -16912.94915

PM7_Dipole_Debye 1.89046

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 245.57

PM7_COSMO_Volue_cubic_ang 272.54

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.7436741720276387

OPENEYE_Name 9~{H}-fluoren-9-ylphosphonic acid

SMILES c1ccc2c(c1)-c3ccccc3C2P(=O)(O)O

Canonical_SMILES OP(=O)(C1c2ccccc2c2c1cccc2)O

InChI 1/C13H11O3P/c14-17(15,16)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C13H11O3P/c14-17(15,16)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:28nCCCCCCCCCCCCCOOOPHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;;;s13d14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;.5512,1.7496,0;2.0349,3.0908,0;.6225,3.162,0;1.2931,2.4202,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;1.93,3.5797,0;.1336,3.0571,0;

Duplicates CHEMBL105772

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105772.sdf

Formula	C₁₃H₁₁O₃P
MW	246.2
InChIKey	IZTWMJRGKYHMCJ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.9341
PSA	67.34
MR	65.8761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.56831
PM7_Total_Energy_ev	-2808.77449
PM7_Electronic_Energy_ev	-16912.94915
PM7_Dipole_Debye	1.89046
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	245.57
PM7_COSMO_Volue_cubic_ang	272.54
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.7436741720276387
OPENEYE_Name	9~{H}-fluoren-9-ylphosphonic acid
SMILES	c1ccc2c(c1)-c3ccccc3C2P(=O)(O)O
Canonical_SMILES	OP(=O)(C1c2ccccc2c2c1cccc2)O
InChI	1/C13H11O3P/c14-17(15,16)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C13H11O3P/c14-17(15,16)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:28nCCCCCCCCCCCCCOOOPHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;;;;s13d14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;.5512,1.7496,0;2.0349,3.0908,0;.6225,3.162,0;1.2931,2.4202,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;1.93,3.5797,0;.1336,3.0571,0;
Duplicates	CHEMBL105772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105772.sdf