CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189989_s0_p0_t1 (2532146)

Formula C₂₁H₂₃F₃N₃O₃

MW 422.43

InChIKey BNIQMBCCPHZXJZ-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 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.11568

PSA 82.85

MR 107.51

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.11549

PM7_Total_Energy_ev -5723.82816

PM7_Electronic_Energy_ev -46558.66311

PM7_Dipole_Debye 20.50688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.043

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 400.84

PM7_COSMO_Volue_cubic_ang 479.16

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 12.043

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -7.907

PM7_Electronigativity_ev 7.907

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 7.5581055367504835

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

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2c(c3c(c2O)C4(C[NH+](CC3(O4)C)C(C)C)C)O

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1c(O)c2c(c1O)[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/h5-7,11,28-29H,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/h5-7,11,28-29H,9-10H2,1-4H3/p+1/t19-,20+

AuxInfo 1/1/N:18,19,16,17,2,3,4,1,12,13,20,5,9,8,6,7,10,11,14,15,21,28,29,30,22,24,23,26,27,25/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;;s6;s4d5;s3d4;d6;d7;;;s6s12;s7s13;s14;s15;;;s18s19;s8;t1;s9s10s11;s12s13s20;s14s15;s10;s11;s21;s21;s21;s2;s3;s4;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s26;s27;/rC:-7.9902,.0639,0;-6.4838,.9159,0;-5.4787,.9055,0;-5.4966,-.8294,0;-6.9902,.0536,0;-2.4419,-.4949,0;-2.4315,.508,0;-6.5017,-.819,0;-4.9799,.0328,0;-3.3989,-.7949,0;-3.3821,.8278,0;-.4985,-.8692,0;-.4956,.8696,0;-1.4992,-.8646,0;-1.4992,.8696,0;-1.8283,-2.5834,0;-1.6831,1.8525,0;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;;-.9001,-.0569,0;-3.7177,-1.7427,0;-3.6813,1.782,0;-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;-1.3372,-2.6774,0;-2.3194,-2.4894,0;-1.9223,-3.0745,0;-2.1746,1.7606,0;-1.1917,1.9445,0;-1.7751,2.344,0;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;-3.387,-2.1177,0;-4.1692,1.891,0;

Duplicates CHEMBL5189989_s0_p0_t1;CHEMBL5189989_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p0_t1.sdf

Formula	C₂₁H₂₃F₃N₃O₃
MW	422.43
InChIKey	BNIQMBCCPHZXJZ-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	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.11568
PSA	82.85
MR	107.51
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.11549
PM7_Total_Energy_ev	-5723.82816
PM7_Electronic_Energy_ev	-46558.66311
PM7_Dipole_Debye	20.50688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.043
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	400.84
PM7_COSMO_Volue_cubic_ang	479.16
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	12.043
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-7.907
PM7_Electronigativity_ev	7.907
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	7.5581055367504835
OPENEYE_Name	4-[(1~{S},7~{R})-3,5-dihydroxy-9-isopropyl-1,7-dimethyl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.0^{2,6}]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2c(c3c(c2O)C4(C[NH+](CC3(O4)C)C(C)C)C)O
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1c(O)c2c(c1O)[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/h5-7,11,28-29H,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/h5-7,11,28-29H,9-10H2,1-4H3/p+1/t19-,20+
AuxInfo	1/1/N:18,19,16,17,2,3,4,1,12,13,20,5,9,8,6,7,10,11,14,15,21,28,29,30,22,24,23,26,27,25/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;;s6;s4d5;s3d4;d6;d7;;;s6s12;s7s13;s14;s15;;;s18s19;s8;t1;s9s10s11;s12s13s20;s14s15;s10;s11;s21;s21;s21;s2;s3;s4;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s26;s27;/rC:-7.9902,.0639,0;-6.4838,.9159,0;-5.4787,.9055,0;-5.4966,-.8294,0;-6.9902,.0536,0;-2.4419,-.4949,0;-2.4315,.508,0;-6.5017,-.819,0;-4.9799,.0328,0;-3.3989,-.7949,0;-3.3821,.8278,0;-.4985,-.8692,0;-.4956,.8696,0;-1.4992,-.8646,0;-1.4992,.8696,0;-1.8283,-2.5834,0;-1.6831,1.8525,0;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;;-.9001,-.0569,0;-3.7177,-1.7427,0;-3.6813,1.782,0;-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;-1.3372,-2.6774,0;-2.3194,-2.4894,0;-1.9223,-3.0745,0;-2.1746,1.7606,0;-1.1917,1.9445,0;-1.7751,2.344,0;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;-3.387,-2.1177,0;-4.1692,1.891,0;
Duplicates	CHEMBL5189989_s0_p0_t1;CHEMBL5189989_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189989_s0_p0_t1.sdf