CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01126 (1319)

Formula C₂₇H₃₀F₆N₂O₂

MW 528.55

InChIKey JWJOTENAMICLJG-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.71

logP 6.9779

PSA 58.2

MR 129.944

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.48065

PM7_Total_Energy_ev -7480.319

PM7_Electronic_Energy_ev -65278.16294

PM7_Dipole_Debye 2.75513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 463.43

PM7_COSMO_Volue_cubic_ang 592.08

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -5.6275

PM7_Electronigativity_ev 5.6275

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.942332410058509

OPENEYE_Name (1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-~{N}-[2,5-bis(trifluoromethyl)phenyl]-9~{a},11~{a}-dimethyl-7-oxo-1,2,3,3~{a},3~{b},4,5,5~{a},6,9~{b},10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

SMILES c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC3C2(CCC4C3CCC5C4(C=CC(=O)N5)C)C)C(F)(F)F

Canonical_SMILES O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F)C)C

InChI 1/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/f/h34-35H

InChI_3D 1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1

AuxInfo 1/1/N:25,24,1,13,2,12,11,15,14,7,16,8,3,4,18,20,19,5,17,6,21,9,10,23,22,26,27,32,33,34,35,36,37,29,28,30,31/E:(28,29,30)(31,32,33)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;;s11;;;s13;s14;s10s11;s13;s14s18;s12s18;s15;s8s19s21;s16s17s20;s22;s23;s4;s5;s9s21;s6s10;d9;d10;s26;s26;s26;s27;s27;s27;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s28;s29;/rC:7.9453,7.6091,0;6.9613,7.7875,0;7.6407,5.9009,0;8.2883,6.6697,0;6.3137,7.0187,0;6.6501,6.0715,0;0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;9.273,6.4956,0;4.5918,7.3309,0;.8679,-.4977,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;9.0989,5.5109,0;9.4471,7.4804,0;10.2577,6.3215,0;4.7702,8.3149,0;4.4134,6.347,0;3.6079,7.5093,0;8.2674,7.9915,0;6.7919,8.2579,0;7.8122,5.4313,0;-.4337,1.2543,0;.8679,2.0135,0;6.2659,2.9853,0;6.585,2.428,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;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;.8677,-.9977,0;5.5137,5.3944,0;

Duplicates DB01126

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01126.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01126.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01126.sdf

Formula	C₂₇H₃₀F₆N₂O₂
MW	528.55
InChIKey	JWJOTENAMICLJG-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.71
logP	6.9779
PSA	58.2
MR	129.944
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.48065
PM7_Total_Energy_ev	-7480.319
PM7_Electronic_Energy_ev	-65278.16294
PM7_Dipole_Debye	2.75513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	463.43
PM7_COSMO_Volue_cubic_ang	592.08
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-5.6275
PM7_Electronigativity_ev	5.6275
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.942332410058509
OPENEYE_Name	(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-~{N}-[2,5-bis(trifluoromethyl)phenyl]-9~{a},11~{a}-dimethyl-7-oxo-1,2,3,3~{a},3~{b},4,5,5~{a},6,9~{b},10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILES	c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC3C2(CCC4C3CCC5C4(C=CC(=O)N5)C)C)C(F)(F)F
Canonical_SMILES	O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F)C)C
InChI	1/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/f/h34-35H
InChI_3D	1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
AuxInfo	1/1/N:25,24,1,13,2,12,11,15,14,7,16,8,3,4,18,20,19,5,17,6,21,9,10,23,22,26,27,32,33,34,35,36,37,29,28,30,31/E:(28,29,30)(31,32,33)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;;s11;;;s13;s14;s10s11;s13;s14s18;s12s18;s15;s8s19s21;s16s17s20;s22;s23;s4;s5;s9s21;s6s10;d9;d10;s26;s26;s26;s27;s27;s27;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s28;s29;/rC:7.9453,7.6091,0;6.9613,7.7875,0;7.6407,5.9009,0;8.2883,6.6697,0;6.3137,7.0187,0;6.6501,6.0715,0;0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;9.273,6.4956,0;4.5918,7.3309,0;.8679,-.4977,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;9.0989,5.5109,0;9.4471,7.4804,0;10.2577,6.3215,0;4.7702,8.3149,0;4.4134,6.347,0;3.6079,7.5093,0;8.2674,7.9915,0;6.7919,8.2579,0;7.8122,5.4313,0;-.4337,1.2543,0;.8679,2.0135,0;6.2659,2.9853,0;6.585,2.428,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;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;.8677,-.9977,0;5.5137,5.3944,0;
Duplicates	DB01126
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01126.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01126.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01126.sdf