CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07946_p7 (7455)

Formula C₁₉H₂₂ClF₃N₅O₂

MW 444.87

InChIKey DZEJHPMTDNDECN-QVDGVBIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.6254

PSA 126.25

MR 108.338

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.82393

PM7_Total_Energy_ev -5808.53593

PM7_Electronic_Energy_ev -47715.04191

PM7_Dipole_Debye 7.5491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.376

PM7_LUMO_Energy_ev -3.916

PM7_COSMO_Area_square_ang 386.38

PM7_COSMO_Volue_cubic_ang 493.03

PM7_Electron_Affinity_ev 3.916

PM7_Ionization_Energy_ev 11.376

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -7.646

PM7_Electronigativity_ev 7.646

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 7.836637533512064

OPENEYE_Name 2-[[2-[6-chloro-3-[(2,2-difluoro-2-phenyl-ethyl)amino]-2-fluoro-phenyl]acetyl]amino]ethoxy-(diaminomethylene)ammonium

SMILES c1ccc(cc1)C(CNc2ccc(c(c2F)CC(=O)NCCO[NH+]=C(N)N)Cl)(F)F

Canonical_SMILES O=C(Cc1c(Cl)ccc(c1F)NCC(c1ccccc1)(F)F)NCCO[NH]=C(N)N

InChI 1/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)/p+1/fC19H22ClF3N5O2/h26,28H,24-25H2/q+1

InChI_3D 1S/C19H22ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27-28H,8-11,24-25H2,(H,26,29)

AuxInfo 1/1/N:1,2,3,4,5,7,6,16,18,15,17,8,9,12,10,13,11,14,19,30,27,28,29,21,22,24,23,20,25,26/E:(2,3)(4,5)(22,23)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCN+NNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s6;s9d10;s7d9;;;s9s13;;;s16;s8s17;d14;s14;s14;s10s17;s13s16;d13;s18s20;s11;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s23;s24;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,5.0079,0;2.6012,5.5105,0;0,2.0104,0;1.7337,7.013,0;.866,5.5104,0;.8631,6.5104,0;2.6071,6.5156,0;1.7278,9.013,0;3.445,14.0181,0;1.7307,8.013,0;2.5893,10.5156,0;0,4.0104,0;2.5864,11.5156,0;0,3.0104,0;3.448,13.0181,0;4.3096,14.5207,0;2.5775,14.5156,0;0,5.0104,0;2.5923,9.5156,0;.8603,9.5105,0;2.5834,12.5156,0;-.0036,7.0092,0;-1,3.0104,0;1,3.0104,0;3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,4.5079,0;3.0334,5.2592,0;2.2307,8.0145,0;1.2307,8.0115,0;2.0893,10.5141,0;3.0893,10.517,0;-.5,4.0104,0;.5,4.0104,0;3.0864,11.517,0;2.0864,11.5141,0;4.7433,14.2719,0;4.3081,15.0207,0;2.5761,15.0156,0;2.1453,14.2643,0;-.433,5.2604,0;3.026,9.2669,0;3.8817,12.7694,0;

Duplicates DB07946_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07946_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07946_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07946_p7.sdf

Formula	C₁₉H₂₂ClF₃N₅O₂
MW	444.87
InChIKey	DZEJHPMTDNDECN-QVDGVBIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.6254
PSA	126.25
MR	108.338
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.82393
PM7_Total_Energy_ev	-5808.53593
PM7_Electronic_Energy_ev	-47715.04191
PM7_Dipole_Debye	7.5491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.376
PM7_LUMO_Energy_ev	-3.916
PM7_COSMO_Area_square_ang	386.38
PM7_COSMO_Volue_cubic_ang	493.03
PM7_Electron_Affinity_ev	3.916
PM7_Ionization_Energy_ev	11.376
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-7.646
PM7_Electronigativity_ev	7.646
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	7.836637533512064
OPENEYE_Name	2-[[2-[6-chloro-3-[(2,2-difluoro-2-phenyl-ethyl)amino]-2-fluoro-phenyl]acetyl]amino]ethoxy-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)C(CNc2ccc(c(c2F)CC(=O)NCCO[NH+]=C(N)N)Cl)(F)F
Canonical_SMILES	O=C(Cc1c(Cl)ccc(c1F)NCC(c1ccccc1)(F)F)NCCO[NH]=C(N)N
InChI	1/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)/p+1/fC19H22ClF3N5O2/h26,28H,24-25H2/q+1
InChI_3D	1S/C19H22ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27-28H,8-11,24-25H2,(H,26,29)
AuxInfo	1/1/N:1,2,3,4,5,7,6,16,18,15,17,8,9,12,10,13,11,14,19,30,27,28,29,21,22,24,23,20,25,26/E:(2,3)(4,5)(22,23)(24,25)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCN+NNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s6;s9d10;s7d9;;;s9s13;;;s16;s8s17;d14;s14;s14;s10s17;s13s16;d13;s18s20;s11;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s23;s24;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,5.0079,0;2.6012,5.5105,0;0,2.0104,0;1.7337,7.013,0;.866,5.5104,0;.8631,6.5104,0;2.6071,6.5156,0;1.7278,9.013,0;3.445,14.0181,0;1.7307,8.013,0;2.5893,10.5156,0;0,4.0104,0;2.5864,11.5156,0;0,3.0104,0;3.448,13.0181,0;4.3096,14.5207,0;2.5775,14.5156,0;0,5.0104,0;2.5923,9.5156,0;.8603,9.5105,0;2.5834,12.5156,0;-.0036,7.0092,0;-1,3.0104,0;1,3.0104,0;3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,4.5079,0;3.0334,5.2592,0;2.2307,8.0145,0;1.2307,8.0115,0;2.0893,10.5141,0;3.0893,10.517,0;-.5,4.0104,0;.5,4.0104,0;3.0864,11.517,0;2.0864,11.5141,0;4.7433,14.2719,0;4.3081,15.0207,0;2.5761,15.0156,0;2.1453,14.2643,0;-.433,5.2604,0;3.026,9.2669,0;3.8817,12.7694,0;
Duplicates	DB07946_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07946_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07946_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07946_p7.sdf