CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15275_p0 (12355)

Formula C₁₈H₁₉F₂N₅O₄

MW 407.38

InChIKey SGEUNORSOZVTOL-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 2.6568

PSA 111.71

MR 101.548

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.29145

PM7_Total_Energy_ev -5510.05324

PM7_Electronic_Energy_ev -41950.49181

PM7_Dipole_Debye 9.96286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 383.34

PM7_COSMO_Volue_cubic_ang 437.54

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.2329929494347125

OPENEYE_Name (2~{S})-2-[[2-[(4~{S})-4-(difluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(F)F)NC(C(=O)N)C

Canonical_SMILES NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OC[C@H]1C(F)F)C

InChI 1/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/f/h21H2

InChI_3D 1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1

AuxInfo 1/1/N:16,2,1,12,13,3,4,14,17,6,5,15,7,8,18,11,9,10,28,29,22,23,19,20,21,25,24,26,27/E:(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s11s16;s15;s8d9;s4s9s12;s8s10s15;s11;s6s17;d10;d11;s7s13;s10s14;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;s22;s22;s23;/rC:1.0938,-3.6702,0;.8994,-4.6511,0;2.5984,-4.9878,0;2.5883,-.8108,0;2.0405,-3.348,0;1.6517,-5.3099,0;2.7928,-4.0068,0;1.5883,-.8097,0;2.0865,-2.3491,0;1.3131,.9519,0;-.5818,-7.6708,0;3.8598,-2.0294,0;4.2518,-2.9494,0;-.3065,.9519,0;;.687,-8.2953,0;.3649,-7.3486,0;.1036,-.9946,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.0014,0,0;-1.3341,-7.012,0;1.3116,-7.0265,0;2.2646,1.2597,0;-.7762,-8.6517,0;3.7769,-3.8294,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;.7176,-3.3408,0;.4261,-4.8122,0;2.9746,-5.3172,0;2.8826,-.4067,0;3.8829,-1.5299,0;4.3519,-1.9407,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;.2137,-8.4564,0;1.1604,-8.1343,0;.8481,-8.7687,0;.2038,-6.8753,0;.601,-.9428,0;-1.8075,-7.173,0;-1.2369,-6.5215,0;1.6877,-7.3559,0;

Duplicates DB15275_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p0.sdf

Formula	C₁₈H₁₉F₂N₅O₄
MW	407.38
InChIKey	SGEUNORSOZVTOL-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	2.6568
PSA	111.71
MR	101.548
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.29145
PM7_Total_Energy_ev	-5510.05324
PM7_Electronic_Energy_ev	-41950.49181
PM7_Dipole_Debye	9.96286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	383.34
PM7_COSMO_Volue_cubic_ang	437.54
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.2329929494347125
OPENEYE_Name	(2~{S})-2-[[2-[(4~{S})-4-(difluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(F)F)NC(C(=O)N)C
Canonical_SMILES	NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)OC[C@H]1C(F)F)C
InChI	1/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/f/h21H2
InChI_3D	1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
AuxInfo	1/1/N:16,2,1,12,13,3,4,14,17,6,5,15,7,8,18,11,9,10,28,29,22,23,19,20,21,25,24,26,27/E:(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s11s16;s15;s8d9;s4s9s12;s8s10s15;s11;s6s17;d10;d11;s7s13;s10s14;s18;s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;s22;s22;s23;/rC:1.0938,-3.6702,0;.8994,-4.6511,0;2.5984,-4.9878,0;2.5883,-.8108,0;2.0405,-3.348,0;1.6517,-5.3099,0;2.7928,-4.0068,0;1.5883,-.8097,0;2.0865,-2.3491,0;1.3131,.9519,0;-.5818,-7.6708,0;3.8598,-2.0294,0;4.2518,-2.9494,0;-.3065,.9519,0;;.687,-8.2953,0;.3649,-7.3486,0;.1036,-.9946,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.0014,0,0;-1.3341,-7.012,0;1.3116,-7.0265,0;2.2646,1.2597,0;-.7762,-8.6517,0;3.7769,-3.8294,0;.5007,1.5426,0;-.891,-1.0983,0;.2073,-1.9892,0;.7176,-3.3408,0;.4261,-4.8122,0;2.9746,-5.3172,0;2.8826,-.4067,0;3.8829,-1.5299,0;4.3519,-1.9407,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;.2137,-8.4564,0;1.1604,-8.1343,0;.8481,-8.7687,0;.2038,-6.8753,0;.601,-.9428,0;-1.8075,-7.173,0;-1.2369,-6.5215,0;1.6877,-7.3559,0;
Duplicates	DB15275_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15275_p0.sdf