CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06634_p7 (5970)

Formula C₃₀H₃₆F₇N₄O₂

MW 617.64

InChIKey XGGTZCKQRWXCHW-GBGTUZTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 6.6822

PSA 48.3

MR 158.974

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.8398

PM7_Total_Energy_ev -8761.18093

PM7_Electronic_Energy_ev -85126.59657

PM7_Dipole_Debye 10.13955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.874

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 540.36

PM7_COSMO_Volue_cubic_ang 706.22

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 11.874

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -7.821

PM7_Electronigativity_ev 7.821

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 7.546020355292376

OPENEYE_Name (2~{R},4~{S})-4-(4-acetylpiperazin-1-ium-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)[NH+]4CCN(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)[NH+]1CCN(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/p+1/fC30H36F7N4O2/h40H/q+1

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/p+1/t19-,25+,27-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;1.1149,-4.3519,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.2518,-2.8517,0;1.9866,-2.8568,0;.2547,-1.8467,0;1.9895,-1.8517,0;.8675,1.5027,0;;3.5761,1.9651,0;1.9794,-4.8544,0;-1.866,4.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;-2.6032,8.2592,0;.8735,8.2707,0;1.1178,-3.3519,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;.2474,-4.8493,0;.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;.0803,-3.3214,0;-.2404,-2.764,0;2.4793,-2.7718,0;2.1554,-3.3274,0;-.2378,-1.933,0;.0833,-1.377,0;2.1637,-1.383,0;2.4815,-1.9409,0;1.3597,1.4149,0;-.321,-.3833,0;3.9609,2.2844,0;3.1914,1.6458,0;3.8955,1.5803,0;1.7282,-5.2866,0;2.2307,-4.4221,0;2.4117,-5.1056,0;-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;1.4468,-.9602,0;

Duplicates DB06634_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p7.sdf

Formula	C₃₀H₃₆F₇N₄O₂
MW	617.64
InChIKey	XGGTZCKQRWXCHW-GBGTUZTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	6.6822
PSA	48.3
MR	158.974
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.8398
PM7_Total_Energy_ev	-8761.18093
PM7_Electronic_Energy_ev	-85126.59657
PM7_Dipole_Debye	10.13955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.874
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	540.36
PM7_COSMO_Volue_cubic_ang	706.22
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	11.874
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-7.821
PM7_Electronigativity_ev	7.821
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	7.546020355292376
OPENEYE_Name	(2~{R},4~{S})-4-(4-acetylpiperazin-1-ium-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)[NH+]4CCN(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)[NH+]1CCN(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/p+1/fC30H36F7N4O2/h40H/q+1
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/p+1/t19-,25+,27-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;1.1149,-4.3519,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.2518,-2.8517,0;1.9866,-2.8568,0;.2547,-1.8467,0;1.9895,-1.8517,0;.8675,1.5027,0;;3.5761,1.9651,0;1.9794,-4.8544,0;-1.866,4.5104,0;-1.7321,3.0104,0;-.866,4.5104,0;-2.6032,8.2592,0;.8735,8.2707,0;1.1178,-3.3519,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;.2474,-4.8493,0;.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;.0803,-3.3214,0;-.2404,-2.764,0;2.4793,-2.7718,0;2.1554,-3.3274,0;-.2378,-1.933,0;.0833,-1.377,0;2.1637,-1.383,0;2.4815,-1.9409,0;1.3597,1.4149,0;-.321,-.3833,0;3.9609,2.2844,0;3.1914,1.6458,0;3.8955,1.5803,0;1.7282,-5.2866,0;2.2307,-4.4221,0;2.4117,-5.1056,0;-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;1.4468,-.9602,0;
Duplicates	DB06634_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06634_p7.sdf