CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14894 (12102)

Formula C₂₈H₂₁F₄NO₇

MW 559.48

InChIKey QVDYQHXNAQHIKH-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 6.1115

PSA 103.32

MR 129.322

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.77154

PM7_Total_Energy_ev -7837.6594

PM7_Electronic_Energy_ev -65005.85002

PM7_Dipole_Debye 4.31248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 511.51

PM7_COSMO_Volue_cubic_ang 598.9

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -5.306

PM7_Electronigativity_ev 5.306

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 3.2805448613376833

OPENEYE_Name 4-[(2~{R},4~{R})-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)chroman-2-yl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C2CC(c3ccc(cc3O2)OC(F)F)NC(=O)C4(CC4)c5ccc6c(c5)OC(O6)(F)F

Canonical_SMILES FC(Oc1ccc2c(c1)O[C@H](C[C@H]2NC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F)c1ccc(cc1)C(=O)O)F

InChI 1/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/f/h33-34H

InChI_3D 1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,8,6,7,21,22,9,10,23,12,11,13,18,14,24,15,25,17,16,19,20,28,26,27,39,40,37,38,29,30,35,31,36,32,33,34/E:(1,2)(3,4)(9,10)(29,30)(31,32)(34,35)/F:3,4,1,2,5,8,6,7,21,22,9,10,23,12,11,13,18,14,24,15,25,17,16,19,20,28,26,27,39,40,37,38,29,35,30,31,36,32,33,34/E:(1,2)(3,4)(9,10)(29,30)(31,32)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s5d9;s6;s7;s9d15;s10d14;s8d10;s11;;;s21;;s14s23;s12s23;s13s20s21s22;;;s20s24;d19;d20;s17s25;s15s27;s16s27;s19;s18s28;s27;s27;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s35;/rC:5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;3.711,-6.4144,0;.868,-.4978,0;3.066,-7.186,0;;2.3853,-5.2931,0;.868,1.5138,0;4.5146,3.8295,0;3.8219,1.9422,0;3.3706,-5.4679,0;1.736,-.0012,0;2.0774,-7.0018,0;1.7366,-6.0541,0;1.7374,1.0057,0;0,1.0057,0;4.8591,4.7683,0;3.3782,-2.786,0;5.3656,-4.6326,0;5.3684,-3.6326,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.4988,-4.1301,0;.4486,-7.0524,0;-1.732,1.0005,0;3.7232,-1.8474,0;5.8444,4.9393,0;2.3928,-2.9565,0;2.6052,1.5109,0;1.2813,-7.6186,0;.73,-6.0853,0;4.2184,5.536,0;-.8675,1.5031,0;-.0242,-7.9335,0;-.4772,-6.6742,0;-2.2346,1.865,0;-2.5966,.4979,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;4.2033,-6.5017,0;.8677,-.9978,0;3.2352,-7.6565,0;-.4327,-.2506,0;2.2164,-4.8225,0;.8678,2.0138,0;5.8578,-4.7206,0;5.1936,-5.102,0;5.1991,-3.1621,0;5.8611,-3.5473,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;3.9696,.9156,0;-1.4807,.5682,0;4.2159,-1.7621,0;4.3907,6.0054,0;

Duplicates DB14894

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14894.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14894.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14894.sdf

Formula	C₂₈H₂₁F₄NO₇
MW	559.48
InChIKey	QVDYQHXNAQHIKH-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	6.1115
PSA	103.32
MR	129.322
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.77154
PM7_Total_Energy_ev	-7837.6594
PM7_Electronic_Energy_ev	-65005.85002
PM7_Dipole_Debye	4.31248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	511.51
PM7_COSMO_Volue_cubic_ang	598.9
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-5.306
PM7_Electronigativity_ev	5.306
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	3.2805448613376833
OPENEYE_Name	4-[(2~{R},4~{R})-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)chroman-2-yl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C2CC(c3ccc(cc3O2)OC(F)F)NC(=O)C4(CC4)c5ccc6c(c5)OC(O6)(F)F
Canonical_SMILES	FC(Oc1ccc2c(c1)O[C@H](C[C@H]2NC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F)c1ccc(cc1)C(=O)O)F
InChI	1/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/f/h33-34H
InChI_3D	1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,8,6,7,21,22,9,10,23,12,11,13,18,14,24,15,25,17,16,19,20,28,26,27,39,40,37,38,29,30,35,31,36,32,33,34/E:(1,2)(3,4)(9,10)(29,30)(31,32)(34,35)/F:3,4,1,2,5,8,6,7,21,22,9,10,23,12,11,13,18,14,24,15,25,17,16,19,20,28,26,27,39,40,37,38,29,35,30,31,36,32,33,34/E:(1,2)(3,4)(9,10)(29,30)(31,32)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s5d9;s6;s7;s9d15;s10d14;s8d10;s11;;;s21;;s14s23;s12s23;s13s20s21s22;;;s20s24;d19;d20;s17s25;s15s27;s16s27;s19;s18s28;s27;s27;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s35;/rC:5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;3.711,-6.4144,0;.868,-.4978,0;3.066,-7.186,0;;2.3853,-5.2931,0;.868,1.5138,0;4.5146,3.8295,0;3.8219,1.9422,0;3.3706,-5.4679,0;1.736,-.0012,0;2.0774,-7.0018,0;1.7366,-6.0541,0;1.7374,1.0057,0;0,1.0057,0;4.8591,4.7683,0;3.3782,-2.786,0;5.3656,-4.6326,0;5.3684,-3.6326,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.4988,-4.1301,0;.4486,-7.0524,0;-1.732,1.0005,0;3.7232,-1.8474,0;5.8444,4.9393,0;2.3928,-2.9565,0;2.6052,1.5109,0;1.2813,-7.6186,0;.73,-6.0853,0;4.2184,5.536,0;-.8675,1.5031,0;-.0242,-7.9335,0;-.4772,-6.6742,0;-2.2346,1.865,0;-2.5966,.4979,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;4.2033,-6.5017,0;.8677,-.9978,0;3.2352,-7.6565,0;-.4327,-.2506,0;2.2164,-4.8225,0;.8678,2.0138,0;5.8578,-4.7206,0;5.1936,-5.102,0;5.1991,-3.1621,0;5.8611,-3.5473,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;3.9696,.9156,0;-1.4807,.5682,0;4.2159,-1.7621,0;4.3907,6.0054,0;
Duplicates	DB14894
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14894.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14894.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14894.sdf