CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07263 (6671)

Formula C₂₂H₁₈BrF₂O₄P

MW 495.26

InChIKey WDTMVBQZDFMOIK-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 5.8853

PSA 84.41

MR 114.056

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.85233

PM7_Total_Energy_ev -5457.99632

PM7_Electronic_Energy_ev -41616.27082

PM7_Dipole_Debye 5.06647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 415.56

PM7_COSMO_Volue_cubic_ang 500.52

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 3.0781621037463975

OPENEYE_Name [[2-bromo-4-[(2~{R})-3-oxo-2,3-diphenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid

SMILES c1ccc(cc1)C(=O)C(c2ccccc2)Cc3ccc(c(c3)Br)C(F)(F)P(=O)(O)O

Canonical_SMILES O=C([C@@H](c1ccccc1)Cc1ccc(c(c1)Br)C(P(=O)(O)O)(F)F)c1ccccc1

InChI 1/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/f/h27-28H

InChI_3D 1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,11,12,20,13,16,15,14,21,17,18,19,22,30,27,28,23,24,25,26,29/E:(3,4)(5,6)(7,8)(9,10)(24,25)(27,28,29)/F:2,1,5,6,3,4,9,10,7,8,11,12,20,13,16,15,14,21,17,18,19,22,30,27,28,23,25,26,24,29/E:(3,4)(5,6)(7,8)(9,10)(24,25)(27,28)/rA:48cCCCCCCCCCCCCCCCCCCCCCCOOOOFFPBrHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;s16;s15s19s20;s17;d19;;;;s22;s22;s22d24s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s25;s26;/rC:;-4.1226,5.3906,0;-.8675,.4975,0;.8675,.4975,0;-3.258,5.8931,0;-4.1255,4.3906,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3875,5.3905,0;-3.255,3.888,0;-.3648,6.1092,0;.1315,6.9774,0;1.1392,5.2439,0;0,2.0104,0;-2.3816,4.3854,0;.134,5.2425,0;1.1367,6.9789,0;1.6456,6.1121,0;0,3.0104,0;-.366,4.3764,0;-.866,3.5104,0;1.6328,7.8471,0;.866,3.5104,0;1.2608,9.2115,0;2.9972,8.2192,0;2.6252,9.5836,0;.7646,8.3433,0;2.5011,7.3509,0;2.129,8.7153,0;2.6456,6.1136,0;0,-.5,0;-4.5556,5.6406,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2588,6.3931,0;-4.5589,4.1412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9552,5.6418,0;-3.2565,3.388,0;-.8648,6.1085,0;-.1198,7.4097,0;1.3885,4.8105,0;.067,4.1264,0;-.799,4.6264,0;-1.116,3.0774,0;3.4291,8.4711,0;2.3733,10.0155,0;

Duplicates DB07263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07263.sdf

Formula	C₂₂H₁₈BrF₂O₄P
MW	495.26
InChIKey	WDTMVBQZDFMOIK-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	5.8853
PSA	84.41
MR	114.056
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.85233
PM7_Total_Energy_ev	-5457.99632
PM7_Electronic_Energy_ev	-41616.27082
PM7_Dipole_Debye	5.06647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	415.56
PM7_COSMO_Volue_cubic_ang	500.52
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	3.0781621037463975
OPENEYE_Name	[[2-bromo-4-[(2~{R})-3-oxo-2,3-diphenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc(cc1)C(=O)C(c2ccccc2)Cc3ccc(c(c3)Br)C(F)(F)P(=O)(O)O
Canonical_SMILES	O=C([C@@H](c1ccccc1)Cc1ccc(c(c1)Br)C(P(=O)(O)O)(F)F)c1ccccc1
InChI	1/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/f/h27-28H
InChI_3D	1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,11,12,20,13,16,15,14,21,17,18,19,22,30,27,28,23,24,25,26,29/E:(3,4)(5,6)(7,8)(9,10)(24,25)(27,28,29)/F:2,1,5,6,3,4,9,10,7,8,11,12,20,13,16,15,14,21,17,18,19,22,30,27,28,23,25,26,24,29/E:(3,4)(5,6)(7,8)(9,10)(24,25)(27,28)/rA:48cCCCCCCCCCCCCCCCCCCCCCCOOOOFFPBrHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;s16;s15s19s20;s17;d19;;;;s22;s22;s22d24s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s25;s26;/rC:;-4.1226,5.3906,0;-.8675,.4975,0;.8675,.4975,0;-3.258,5.8931,0;-4.1255,4.3906,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3875,5.3905,0;-3.255,3.888,0;-.3648,6.1092,0;.1315,6.9774,0;1.1392,5.2439,0;0,2.0104,0;-2.3816,4.3854,0;.134,5.2425,0;1.1367,6.9789,0;1.6456,6.1121,0;0,3.0104,0;-.366,4.3764,0;-.866,3.5104,0;1.6328,7.8471,0;.866,3.5104,0;1.2608,9.2115,0;2.9972,8.2192,0;2.6252,9.5836,0;.7646,8.3433,0;2.5011,7.3509,0;2.129,8.7153,0;2.6456,6.1136,0;0,-.5,0;-4.5556,5.6406,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2588,6.3931,0;-4.5589,4.1412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9552,5.6418,0;-3.2565,3.388,0;-.8648,6.1085,0;-.1198,7.4097,0;1.3885,4.8105,0;.067,4.1264,0;-.799,4.6264,0;-1.116,3.0774,0;3.4291,8.4711,0;2.3733,10.0155,0;
Duplicates	DB07263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07263.sdf