CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06634_p0 (5969)

Formula C₃₀H₃₅F₇N₄O₂

MW 616.63

InChIKey XGGTZCKQRWXCHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 6.468

PSA 47.1

MR 158.011

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.29434

PM7_Total_Energy_ev -8753.9484

PM7_Electronic_Energy_ev -80600.20146

PM7_Dipole_Debye 2.55103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 569.78

PM7_COSMO_Volue_cubic_ang 710.05

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.6273847485303725

OPENEYE_Name (2~{R},4~{S})-4-(4-acetylpiperazin-1-yl)-~{N}-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-~{N}-methyl-piperidine-1-carboxamide

SMILES c1cc(cc(c1C2CC(CCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)N4CCN(CC4)C(=O)C)C)F

Canonical_SMILES Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN(CC1)C(=O)C

InChI 1/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3

InChI_3D 1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1

AuxInfo 1/0/N:24,26,25,27,2,1,15,17,18,19,20,21,6,3,4,5,16,11,28,13,8,9,10,12,23,7,22,14,29,30,37,38,39,40,41,42,43,34,31,33,32,35,36/E:(9,10)(11,12)(14,15)(22,23)(29,30)(32,33,34,35,36,37)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;;;s15;;;s18;s19;s7s16;s15s16;s11;s13;;;s8s26;s9;s10;s13s18s19;s14s17s22;s20s21s23;s14s27s28;d13;d14;s12;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:.8305,3.9115,0;1.178,4.8547,0;-1.7314,6.7617,0;.0038,6.7643,0;-.8659,8.2656,0;2.806,4.2549,0;1.4725,3.1448,0;-.866,6.2604,0;-1.7357,7.7617,0;.0082,7.7694,0;2.4585,3.3117,0;2.1675,5.0312,0;3.0563,-3.6495,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.4297,-3.0582,0;2.7597,-1.9444,0;.7844,-2.2877,0;2.1144,-1.1738,0;.8675,1.5027,0;;3.5761,1.9651,0;2.7133,-4.5888,0;-1.866,4.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;-2.6032,8.2592,0;.8735,8.2707,0;2.4142,-2.8828,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;4.0412,-3.4768,0;.866,3.5104,0;2.5132,5.9696,0;-2.1057,9.1266,0;-3.1007,7.3917,0;-3.4707,8.7567,0;1.3748,7.4054,0;.3723,9.136,0;1.7388,8.7719,0;.3379,3.8259,0;.857,5.2381,0;-2.164,6.511,0;.4364,6.5136,0;-.8681,8.7656,0;3.299,4.3384,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.6012,-3.5279,0;.9967,-3.3082,0;3.0819,-1.562,0;3.1921,-2.1956,0;.4634,-2.671,0;.3507,-2.0389,0;1.9457,-.7032,0;2.5482,-.9251,0;1.3597,1.4149,0;-.321,-.3833,0;3.9609,2.2844,0;3.1914,1.6458,0;3.8955,1.5803,0;3.183,-4.7603,0;2.2437,-4.4174,0;2.5419,-5.0585,0;-1.866,4.0104,0;-2.366,4.5104,0;-1.866,5.0104,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-.366,4.5104,0;

Duplicates DB06634_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p0.sdf

Formula	C₃₀H₃₅F₇N₄O₂
MW	616.63
InChIKey	XGGTZCKQRWXCHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	6.468
PSA	47.1
MR	158.011
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.29434
PM7_Total_Energy_ev	-8753.9484
PM7_Electronic_Energy_ev	-80600.20146
PM7_Dipole_Debye	2.55103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	569.78
PM7_COSMO_Volue_cubic_ang	710.05
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.6273847485303725
OPENEYE_Name	(2~{R},4~{S})-4-(4-acetylpiperazin-1-yl)-~{N}-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-~{N}-methyl-piperidine-1-carboxamide
SMILES	c1cc(cc(c1C2CC(CCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)N4CCN(CC4)C(=O)C)C)F
Canonical_SMILES	Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN(CC1)C(=O)C
InChI	1/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3
InChI_3D	1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
AuxInfo	1/0/N:24,26,25,27,2,1,15,17,18,19,20,21,6,3,4,5,16,11,28,13,8,9,10,12,23,7,22,14,29,30,37,38,39,40,41,42,43,34,31,33,32,35,36/E:(9,10)(11,12)(14,15)(22,23)(29,30)(32,33,34,35,36,37)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;;;s15;;;s18;s19;s7s16;s15s16;s11;s13;;;s8s26;s9;s10;s13s18s19;s14s17s22;s20s21s23;s14s27s28;d13;d14;s12;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:.8305,3.9115,0;1.178,4.8547,0;-1.7314,6.7617,0;.0038,6.7643,0;-.8659,8.2656,0;2.806,4.2549,0;1.4725,3.1448,0;-.866,6.2604,0;-1.7357,7.7617,0;.0082,7.7694,0;2.4585,3.3117,0;2.1675,5.0312,0;3.0563,-3.6495,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.4297,-3.0582,0;2.7597,-1.9444,0;.7844,-2.2877,0;2.1144,-1.1738,0;.8675,1.5027,0;;3.5761,1.9651,0;2.7133,-4.5888,0;-1.866,4.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;-2.6032,8.2592,0;.8735,8.2707,0;2.4142,-2.8828,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;4.0412,-3.4768,0;.866,3.5104,0;2.5132,5.9696,0;-2.1057,9.1266,0;-3.1007,7.3917,0;-3.4707,8.7567,0;1.3748,7.4054,0;.3723,9.136,0;1.7388,8.7719,0;.3379,3.8259,0;.857,5.2381,0;-2.164,6.511,0;.4364,6.5136,0;-.8681,8.7656,0;3.299,4.3384,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.6012,-3.5279,0;.9967,-3.3082,0;3.0819,-1.562,0;3.1921,-2.1956,0;.4634,-2.671,0;.3507,-2.0389,0;1.9457,-.7032,0;2.5482,-.9251,0;1.3597,1.4149,0;-.321,-.3833,0;3.9609,2.2844,0;3.1914,1.6458,0;3.8955,1.5803,0;3.183,-4.7603,0;2.2437,-4.4174,0;2.5419,-5.0585,0;-1.866,4.0104,0;-2.366,4.5104,0;-1.866,5.0104,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-.366,4.5104,0;
Duplicates	DB06634_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p0.sdf