CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189989_s0_p7_t0 (2532147)

Formula C₂₁H₂₃F₃N₃O₃

MW 422.43

InChIKey PDZSAEWHMMVCMW-YNKGRERZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.17138

PSA 74.84

MR 109.171

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.38429

PM7_Total_Energy_ev -5725.13061

PM7_Electronic_Energy_ev -48057.3625

PM7_Dipole_Debye 17.56684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.802

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 382

PM7_COSMO_Volue_cubic_ang 478.29

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 12.802

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -8.4175

PM7_Electronigativity_ev 8.4175

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 8.080089662447257

OPENEYE_Name 4-[(1~{S},2~{R},6~{S},7~{R})-9-isopropyl-1,7-dimethyl-3,5-dioxo-11-oxa-4-aza-9-azoniatricyclo[5.3.1.0^{2,6}]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C3C(C2=O)C4(C[NH+](CC3(O4)C)C(C)C)C

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(O[C@]2(C)C[N@@H+](C1)C(C)C)C

InChI 1/C21H22F3N3O3/c1-11(2)26-9-19(3)15-16(20(4,10-26)30-19)18(29)27(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,15-16H,9-10H2,1-4H3/p+1/fC21H23F3N3O3/h26H/q+1

InChI_3D 1S/C21H22F3N3O3/c1-11(2)26-9-19(3)15-16(20(4,10-26)30-19)18(29)27(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,15-16H,9-10H2,1-4H3/p+1/t15-,16+,19+,20-

AuxInfo 1/1/N:18,19,16,17,2,3,4,1,10,11,20,5,7,6,12,13,8,9,14,15,21,28,29,30,22,24,23,25,26,27/E:(1,2)(3,4)(9,10)(15,16)(17,18)(19,20)(22,23,24)(28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;;;;s8;s9s12;s10s12;s11s13;s14;s15;;;s18s19;s6;t1;s7s8s9;s10s11s20;d8;d9;s14s15;s21;s21;s21;s2;s3;s4;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:-7.9902,.0639,0;-6.4838,.9159,0;-5.4787,.9055,0;-5.4966,-.8294,0;-6.9902,.0536,0;-6.5017,-.819,0;-4.9799,.0328,0;-3.3989,-.7949,0;-3.3821,.8278,0;-.4985,-.8692,0;-.4956,.8696,0;-2.4419,-.4949,0;-2.4315,.508,0;-1.4992,-.8646,0;-1.4992,.8696,0;-1.6872,-1.8468,0;-1.8211,2.5897,0;2.1115,1.7618,0;1.9844,.3533,0;1.3437,1.1212,0;-7.0119,-1.6791,0;-8.9901,.0742,0;-3.98,.0225,0;;-3.7177,-1.7427,0;-3.6813,1.782,0;-.9001,-.0569,0;-6.1518,-2.1893,0;-7.872,-1.1689,0;-7.522,-2.5392,0;-6.73,1.3511,0;-5.2255,1.3367,0;-5.2523,-1.2657,0;-.0286,-1.04,0;-.5864,-1.3614,0;-.5815,1.3622,0;-.0251,1.0389,0;-2.4594,-.9946,0;-2.4429,1.0079,0;-2.1783,-1.7527,0;-1.1962,-1.9408,0;-1.7813,-2.3378,0;-2.3126,2.4978,0;-1.3296,2.6817,0;-1.9131,3.0812,0;1.7912,2.1457,0;2.4954,2.0822,0;2.4318,1.3779,0;2.3683,.6737,0;1.6004,.033,0;2.3047,-.0306,0;1.0234,1.5051,0;.383,-.3214,0;

Duplicates CHEMBL5189989_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p7_t0.sdf

Formula	C₂₁H₂₃F₃N₃O₃
MW	422.43
InChIKey	PDZSAEWHMMVCMW-YNKGRERZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.17138
PSA	74.84
MR	109.171
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.38429
PM7_Total_Energy_ev	-5725.13061
PM7_Electronic_Energy_ev	-48057.3625
PM7_Dipole_Debye	17.56684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.802
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	382
PM7_COSMO_Volue_cubic_ang	478.29
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	12.802
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-8.4175
PM7_Electronigativity_ev	8.4175
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	8.080089662447257
OPENEYE_Name	4-[(1~{S},2~{R},6~{S},7~{R})-9-isopropyl-1,7-dimethyl-3,5-dioxo-11-oxa-4-aza-9-azoniatricyclo[5.3.1.0^{2,6}]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C3C(C2=O)C4(C[NH+](CC3(O4)C)C(C)C)C
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(O[C@]2(C)C[N@@H+](C1)C(C)C)C
InChI	1/C21H22F3N3O3/c1-11(2)26-9-19(3)15-16(20(4,10-26)30-19)18(29)27(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,15-16H,9-10H2,1-4H3/p+1/fC21H23F3N3O3/h26H/q+1
InChI_3D	1S/C21H22F3N3O3/c1-11(2)26-9-19(3)15-16(20(4,10-26)30-19)18(29)27(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,15-16H,9-10H2,1-4H3/p+1/t15-,16+,19+,20-
AuxInfo	1/1/N:18,19,16,17,2,3,4,1,10,11,20,5,7,6,12,13,8,9,14,15,21,28,29,30,22,24,23,25,26,27/E:(1,2)(3,4)(9,10)(15,16)(17,18)(19,20)(22,23,24)(28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;;;;s8;s9s12;s10s12;s11s13;s14;s15;;;s18s19;s6;t1;s7s8s9;s10s11s20;d8;d9;s14s15;s21;s21;s21;s2;s3;s4;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:-7.9902,.0639,0;-6.4838,.9159,0;-5.4787,.9055,0;-5.4966,-.8294,0;-6.9902,.0536,0;-6.5017,-.819,0;-4.9799,.0328,0;-3.3989,-.7949,0;-3.3821,.8278,0;-.4985,-.8692,0;-.4956,.8696,0;-2.4419,-.4949,0;-2.4315,.508,0;-1.4992,-.8646,0;-1.4992,.8696,0;-1.6872,-1.8468,0;-1.8211,2.5897,0;2.1115,1.7618,0;1.9844,.3533,0;1.3437,1.1212,0;-7.0119,-1.6791,0;-8.9901,.0742,0;-3.98,.0225,0;;-3.7177,-1.7427,0;-3.6813,1.782,0;-.9001,-.0569,0;-6.1518,-2.1893,0;-7.872,-1.1689,0;-7.522,-2.5392,0;-6.73,1.3511,0;-5.2255,1.3367,0;-5.2523,-1.2657,0;-.0286,-1.04,0;-.5864,-1.3614,0;-.5815,1.3622,0;-.0251,1.0389,0;-2.4594,-.9946,0;-2.4429,1.0079,0;-2.1783,-1.7527,0;-1.1962,-1.9408,0;-1.7813,-2.3378,0;-2.3126,2.4978,0;-1.3296,2.6817,0;-1.9131,3.0812,0;1.7912,2.1457,0;2.4954,2.0822,0;2.4318,1.3779,0;2.3683,.6737,0;1.6004,.033,0;2.3047,-.0306,0;1.0234,1.5051,0;.383,-.3214,0;
Duplicates	CHEMBL5189989_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p7_t0.sdf