CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17016_t1 (13260)

Formula C₂₂H₃₁F₃N₂O₃

MW 428.5

InChIKey OGBFNZPDLOPGEO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.6117

PSA 58.64

MR 110.096

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.74812

PM7_Total_Energy_ev -5777.37404

PM7_Electronic_Energy_ev -48266.88645

PM7_Dipole_Debye 4.96695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 405.16

PM7_COSMO_Volue_cubic_ang 507.21

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.359475491278428

OPENEYE_Name 2,2,2-trifluoroethyl ~{N}-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-6,9~{a},11~{a}-trimethyl-7-oxo-2,3,3~{a},3~{b},4,5,5~{a},9~{b},10,11-decahydro-1~{H}-indeno[5,4-f]quinolin-1-yl]carbamate

SMILES C1=CC2(C3CCC4(C(C3CCC2N(C1=O)C)CCC4NC(=O)OCC(F)(F)F)C)C

Canonical_SMILES O=C(N[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2C)OCC(F)(F)F

InChI 1/C22H31F3N2O3/c1-20-10-8-15-13(4-7-17-21(15,2)11-9-18(28)27(17)3)14(20)5-6-16(20)26-19(29)30-12-22(23,24)25/h9,11,13-17H,4-8,10,12H2,1-3H3,(H,26,29)/f/h26H

InChI_3D 1S/C22H31F3N2O3/c1-20-10-8-15-13(4-7-17-21(15,2)11-9-18(28)27(17)3)14(20)5-6-16(20)26-19(29)30-12-22(23,24)25/h9,11,13-17H,4-8,10,12H2,1-3H3,(H,26,29)/t13-,14-,15-,16-,17+,20-,21+/m0/s1

AuxInfo 1/1/N:19,18,20,6,5,8,9,7,1,10,2,21,11,13,12,14,15,3,4,17,16,22,28,29,30,23,24,25,26,27/E:(23,24,25)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5;s6;s7;s6;s7s11;s5s11;s8;s9;s2s12s15;s10s13s14;s16;s17;;;s21;s4s14;s3s15s20;d3;d4;s4s21;s22;s22;s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:0,1.0056,0;.8679,1.5135,0;;6.0059,5.3067,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;.8676,-1.4977,0;6.3099,7.0118,0;5.9697,7.9522,0;6.3461,4.3663,0;.8679,-.4977,0;-.8653,-.5013,0;5.0214,5.4822,0;6.6501,6.0715,0;6.91,8.2924,0;5.0293,7.6119,0;5.6294,8.8925,0;-.4337,1.2543,0;.8679,2.0135,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;1.3044,.2505,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;5.8397,6.8417,0;6.7801,7.182,0;6.8384,4.2786,0;

Duplicates DB17016_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17016_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17016_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17016_t1.sdf

Formula	C₂₂H₃₁F₃N₂O₃
MW	428.5
InChIKey	OGBFNZPDLOPGEO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.6117
PSA	58.64
MR	110.096
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.74812
PM7_Total_Energy_ev	-5777.37404
PM7_Electronic_Energy_ev	-48266.88645
PM7_Dipole_Debye	4.96695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	405.16
PM7_COSMO_Volue_cubic_ang	507.21
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.359475491278428
OPENEYE_Name	2,2,2-trifluoroethyl ~{N}-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-6,9~{a},11~{a}-trimethyl-7-oxo-2,3,3~{a},3~{b},4,5,5~{a},9~{b},10,11-decahydro-1~{H}-indeno[5,4-f]quinolin-1-yl]carbamate
SMILES	C1=CC2(C3CCC4(C(C3CCC2N(C1=O)C)CCC4NC(=O)OCC(F)(F)F)C)C
Canonical_SMILES	O=C(N[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2C)OCC(F)(F)F
InChI	1/C22H31F3N2O3/c1-20-10-8-15-13(4-7-17-21(15,2)11-9-18(28)27(17)3)14(20)5-6-16(20)26-19(29)30-12-22(23,24)25/h9,11,13-17H,4-8,10,12H2,1-3H3,(H,26,29)/f/h26H
InChI_3D	1S/C22H31F3N2O3/c1-20-10-8-15-13(4-7-17-21(15,2)11-9-18(28)27(17)3)14(20)5-6-16(20)26-19(29)30-12-22(23,24)25/h9,11,13-17H,4-8,10,12H2,1-3H3,(H,26,29)/t13-,14-,15-,16-,17+,20-,21+/m0/s1
AuxInfo	1/1/N:19,18,20,6,5,8,9,7,1,10,2,21,11,13,12,14,15,3,4,17,16,22,28,29,30,23,24,25,26,27/E:(23,24,25)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5;s6;s7;s6;s7s11;s5s11;s8;s9;s2s12s15;s10s13s14;s16;s17;;;s21;s4s14;s3s15s20;d3;d4;s4s21;s22;s22;s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:0,1.0056,0;.8679,1.5135,0;;6.0059,5.3067,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;6.0928,2.5162,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;.8676,-1.4977,0;6.3099,7.0118,0;5.9697,7.9522,0;6.3461,4.3663,0;.8679,-.4977,0;-.8653,-.5013,0;5.0214,5.4822,0;6.6501,6.0715,0;6.91,8.2924,0;5.0293,7.6119,0;5.6294,8.8925,0;-.4337,1.2543,0;.8679,2.0135,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;1.3044,.2505,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;5.8397,6.8417,0;6.7801,7.182,0;6.8384,4.2786,0;
Duplicates	DB17016_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17016_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17016_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17016_t1.sdf