CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11949_p0 (9670)

Formula C₂₃H₂₄F₇N₃O

MW 491.46

InChIKey SBBYBXSFWOLDDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 6.1977

PSA 35.58

MR 119.371

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.46394

PM7_Total_Energy_ev -7263.62946

PM7_Electronic_Energy_ev -60545.57633

PM7_Dipole_Debye 6.61865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 412.03

PM7_COSMO_Volue_cubic_ang 547.43

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 3.3816185140765054

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

SMILES c1cc(cc(c1C2CNCCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)C)F

Canonical_SMILES Fc1ccc(c(c1)C)[C@H]1CNCCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C

InChI 1/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3

InChI_3D 1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1

AuxInfo 1/0/N:18,19,20,2,1,14,15,6,3,4,5,16,11,21,8,9,10,12,7,17,13,22,23,28,29,30,31,32,33,34,24,26,25,27/E:(9,10)(16,17)(22,23)(25,26,27,28,29,30)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;s14;;s7s16;s11;;;s8s19;s9;s10;s14s16;s13s15s17;s13s20s21;d13;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:1.4384,2.7101,0;1.7858,3.6534,0;-.8639,7.0139,0;.8712,7.0165,0;.0015,8.5178,0;3.4139,3.0537,0;2.0804,1.9435,0;.0014,6.5126,0;-.8683,8.0139,0;.8756,8.0216,0;3.0664,2.1105,0;2.7753,3.83,0;.8674,3.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7051,1.341,0;-.9986,4.7626,0;-.8647,3.2626,0;.0014,4.7626,0;-1.7358,8.5114,0;1.7409,8.5229,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.7626,0;1.7334,3.7626,0;3.1209,4.7683,0;-1.2383,9.3789,0;-2.2333,7.6439,0;-2.6032,9.0089,0;2.2422,7.6576,0;1.2397,9.3882,0;2.6062,9.0241,0;.9457,2.6245,0;1.4647,4.0367,0;-1.2966,6.7632,0;1.3038,6.7658,0;-.0007,9.0178,0;3.9068,3.1372,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.0899,1.6604,0;3.3204,1.0217,0;4.0245,.9563,0;-.9986,5.2626,0;-.9986,4.2626,0;-1.4986,4.7626,0;-1.1147,3.6956,0;-1.2977,3.0126,0;-.6147,2.8296,0;.5014,4.7626,0;.8674,-.9976,0;

Duplicates DB11949_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p0.sdf

Formula	C₂₃H₂₄F₇N₃O
MW	491.46
InChIKey	SBBYBXSFWOLDDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	6.1977
PSA	35.58
MR	119.371
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.46394
PM7_Total_Energy_ev	-7263.62946
PM7_Electronic_Energy_ev	-60545.57633
PM7_Dipole_Debye	6.61865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	412.03
PM7_COSMO_Volue_cubic_ang	547.43
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	3.3816185140765054
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-~{N}-methyl-piperazine-1-carboxamide
SMILES	c1cc(cc(c1C2CNCCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)C)F
Canonical_SMILES	Fc1ccc(c(c1)C)[C@H]1CNCCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
InChI	1/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3
InChI_3D	1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
AuxInfo	1/0/N:18,19,20,2,1,14,15,6,3,4,5,16,11,21,8,9,10,12,7,17,13,22,23,28,29,30,31,32,33,34,24,26,25,27/E:(9,10)(16,17)(22,23)(25,26,27,28,29,30)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;s14;;s7s16;s11;;;s8s19;s9;s10;s14s16;s13s15s17;s13s20s21;d13;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:1.4384,2.7101,0;1.7858,3.6534,0;-.8639,7.0139,0;.8712,7.0165,0;.0015,8.5178,0;3.4139,3.0537,0;2.0804,1.9435,0;.0014,6.5126,0;-.8683,8.0139,0;.8756,8.0216,0;3.0664,2.1105,0;2.7753,3.83,0;.8674,3.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7051,1.341,0;-.9986,4.7626,0;-.8647,3.2626,0;.0014,4.7626,0;-1.7358,8.5114,0;1.7409,8.5229,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.7626,0;1.7334,3.7626,0;3.1209,4.7683,0;-1.2383,9.3789,0;-2.2333,7.6439,0;-2.6032,9.0089,0;2.2422,7.6576,0;1.2397,9.3882,0;2.6062,9.0241,0;.9457,2.6245,0;1.4647,4.0367,0;-1.2966,6.7632,0;1.3038,6.7658,0;-.0007,9.0178,0;3.9068,3.1372,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.0899,1.6604,0;3.3204,1.0217,0;4.0245,.9563,0;-.9986,5.2626,0;-.9986,4.2626,0;-1.4986,4.7626,0;-1.1147,3.6956,0;-1.2977,3.0126,0;-.6147,2.8296,0;.5014,4.7626,0;.8674,-.9976,0;
Duplicates	DB11949_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p0.sdf