CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07831 (7325)

Formula C₂₃H₂₂F₃N₃O₂

MW 429.45

InChIKey SHSORWZDEKFFLP-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 5.3566

PSA 73.99

MR 114.652

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.3736

PM7_Total_Energy_ev -5668.92302

PM7_Electronic_Energy_ev -45889.46255

PM7_Dipole_Debye 5.48275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 410.7

PM7_COSMO_Volue_cubic_ang 494.1

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.810417051812211

OPENEYE_Name 2-[(6-oxo-1~{H}-pyridin-3-yl)methylamino]-~{N}-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CCC)NCc3ccc(=O)[nH]c3

Canonical_SMILES CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NCc1ccc(=O)[nH]c1

InChI 1/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)/f/h28-29H

InChI_3D 1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)

AuxInfo 1/1/N:19,22,1,2,20,3,5,13,4,6,14,7,21,15,16,9,11,8,10,12,17,18,23,29,30,31,26,24,25,27,28/E:(24,25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s7d9;s6d7;d5s8;;d13;;s13d15;s14;s8;;s9;s16;s19s20;s10;s15s17;s11s18;s12s21;d17;d18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:2.733,-3.4783,0;3.2367,-2.6145,0;1.7329,-3.4798,0;-2.7813,-2.6131,0;2.7354,-1.7432,0;-1.7761,-2.6116,0;-1.7735,-4.3466,0;1.2316,-2.6085,0;-3.2775,-3.4813,0;-2.7787,-4.3481,0;-1.2671,-3.4783,0;1.7303,-1.7358,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;.2316,-2.61,0;-7.0275,-3.4869,0;-5.0275,-3.4839,0;1.7328,-.0038,0;-6.0275,-3.4854,0;-3.2787,-5.2141,0;0,2.0104,0;-.2671,-3.4768,0;1.2315,-.8691,0;-1.735,2.0001,0;-.2697,-1.7447,0;-2.4126,-5.7141,0;-4.1447,-4.7142,0;-3.7786,-6.0802,0;2.9823,-3.9117,0;3.7367,-2.6159,0;1.4829,-3.9128,0;-3.0326,-2.1808,0;2.9873,-1.3113,0;-1.528,-2.1774,0;-1.5241,-4.7799,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-7.0267,-3.9869,0;-7.0282,-2.9869,0;-7.5275,-3.4877,0;-5.0268,-3.9839,0;-5.0283,-2.9839,0;1.9834,.4289,0;2.1654,-.2544,0;-6.0282,-2.9854,0;-6.0267,-3.9854,0;0,2.5104,0;-.0165,-3.9094,0;.7315,-.8683,0;

Duplicates DB07831

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07831.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07831.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07831.sdf

Formula	C₂₃H₂₂F₃N₃O₂
MW	429.45
InChIKey	SHSORWZDEKFFLP-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	5.3566
PSA	73.99
MR	114.652
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.3736
PM7_Total_Energy_ev	-5668.92302
PM7_Electronic_Energy_ev	-45889.46255
PM7_Dipole_Debye	5.48275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	410.7
PM7_COSMO_Volue_cubic_ang	494.1
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.810417051812211
OPENEYE_Name	2-[(6-oxo-1~{H}-pyridin-3-yl)methylamino]-~{N}-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CCC)NCc3ccc(=O)[nH]c3
Canonical_SMILES	CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NCc1ccc(=O)[nH]c1
InChI	1/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)/f/h28-29H
InChI_3D	1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
AuxInfo	1/1/N:19,22,1,2,20,3,5,13,4,6,14,7,21,15,16,9,11,8,10,12,17,18,23,29,30,31,26,24,25,27,28/E:(24,25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;s7d9;s6d7;d5s8;;d13;;s13d15;s14;s8;;s9;s16;s19s20;s10;s15s17;s11s18;s12s21;d17;d18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:2.733,-3.4783,0;3.2367,-2.6145,0;1.7329,-3.4798,0;-2.7813,-2.6131,0;2.7354,-1.7432,0;-1.7761,-2.6116,0;-1.7735,-4.3466,0;1.2316,-2.6085,0;-3.2775,-3.4813,0;-2.7787,-4.3481,0;-1.2671,-3.4783,0;1.7303,-1.7358,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;.2316,-2.61,0;-7.0275,-3.4869,0;-5.0275,-3.4839,0;1.7328,-.0038,0;-6.0275,-3.4854,0;-3.2787,-5.2141,0;0,2.0104,0;-.2671,-3.4768,0;1.2315,-.8691,0;-1.735,2.0001,0;-.2697,-1.7447,0;-2.4126,-5.7141,0;-4.1447,-4.7142,0;-3.7786,-6.0802,0;2.9823,-3.9117,0;3.7367,-2.6159,0;1.4829,-3.9128,0;-3.0326,-2.1808,0;2.9873,-1.3113,0;-1.528,-2.1774,0;-1.5241,-4.7799,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-7.0267,-3.9869,0;-7.0282,-2.9869,0;-7.5275,-3.4877,0;-5.0268,-3.9839,0;-5.0283,-2.9839,0;1.9834,.4289,0;2.1654,-.2544,0;-6.0282,-2.9854,0;-6.0267,-3.9854,0;0,2.5104,0;-.0165,-3.9094,0;.7315,-.8683,0;
Duplicates	DB07831
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07831.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07831.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07831.sdf