CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13094_p0 (10857)

Formula C₂₂H₂₁FN₄O

MW 376.43

InChIKey AQRLDDAFYYAIJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.05498

PSA 63.13

MR 113.196

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.94562

PM7_Total_Energy_ev -4490.26217

PM7_Electronic_Energy_ev -34399.14683

PM7_Dipole_Debye 4.75421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 400.31

PM7_COSMO_Volue_cubic_ang 454.44

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 3.204260181414291

OPENEYE_Name 7-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]-1~{H}-indole-3-carbonitrile

SMILES C(#N)c1c[nH]c2c1cccc2C(=O)N3CCN(CC3)CCc4ccc(cc4)F

Canonical_SMILES N#Cc1c[nH]c2c1cccc2C(=O)N1CCN(CC1)CCc1ccc(cc1)F

InChI 1/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2

InChI_3D 1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2

AuxInfo 1/0/N:2,3,4,5,6,7,8,21,22,19,20,17,18,1,9,13,10,15,11,12,14,16,28,23,24,26,25,27/E:(4,5)(6,7)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s1d9;s3s10;d4;s5d6;d11s12;s7d8;s12;;;s17;s18;s13;s21;t1;s9s14;s16s17s18;s19s20s22;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;-5.2016,5.7664,0;-4.3341,7.2689,0;-6.0721,6.269,0;-5.2046,7.7715,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;-4.337,6.2689,0;1.736,1.0058,0;-6.078,7.2741,0;.868,3.2638,0;-.8627,3.2614,0;.0047,4.7638,0;-1.7331,3.764,0;-.8657,5.2663,0;-3.471,5.7689,0;-2.6049,5.2689,0;3.3117,-2.2146,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-6.9441,7.7741,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-5.2009,5.2664,0;-3.9007,7.5183,0;-6.5044,6.0177,0;-5.2031,8.2715,0;3.7858,.5023,0;-.5406,2.879,0;-1.1837,2.8781,0;.1762,5.2335,0;.497,4.6761,0;-1.9032,3.2938,0;-2.2258,3.8489,0;-1.1856,5.6506,0;-.5436,5.6487,0;-3.221,6.2019,0;-3.721,5.3359,0;-2.3549,5.7019,0;-2.8549,4.8359,0;2.8483,1.7924,0;

Duplicates DB13094_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p0.sdf

Formula	C₂₂H₂₁FN₄O
MW	376.43
InChIKey	AQRLDDAFYYAIJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.05498
PSA	63.13
MR	113.196
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.94562
PM7_Total_Energy_ev	-4490.26217
PM7_Electronic_Energy_ev	-34399.14683
PM7_Dipole_Debye	4.75421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	400.31
PM7_COSMO_Volue_cubic_ang	454.44
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	3.204260181414291
OPENEYE_Name	7-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]-1~{H}-indole-3-carbonitrile
SMILES	C(#N)c1c[nH]c2c1cccc2C(=O)N3CCN(CC3)CCc4ccc(cc4)F
Canonical_SMILES	N#Cc1c[nH]c2c1cccc2C(=O)N1CCN(CC1)CCc1ccc(cc1)F
InChI	1/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
InChI_3D	1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
AuxInfo	1/0/N:2,3,4,5,6,7,8,21,22,19,20,17,18,1,9,13,10,15,11,12,14,16,28,23,24,26,25,27/E:(4,5)(6,7)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s1d9;s3s10;d4;s5d6;d11s12;s7d8;s12;;;s17;s18;s13;s21;t1;s9s14;s16s17s18;s19s20s22;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;-5.2016,5.7664,0;-4.3341,7.2689,0;-6.0721,6.269,0;-5.2046,7.7715,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;-4.337,6.2689,0;1.736,1.0058,0;-6.078,7.2741,0;.868,3.2638,0;-.8627,3.2614,0;.0047,4.7638,0;-1.7331,3.764,0;-.8657,5.2663,0;-3.471,5.7689,0;-2.6049,5.2689,0;3.3117,-2.2146,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-6.9441,7.7741,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-5.2009,5.2664,0;-3.9007,7.5183,0;-6.5044,6.0177,0;-5.2031,8.2715,0;3.7858,.5023,0;-.5406,2.879,0;-1.1837,2.8781,0;.1762,5.2335,0;.497,4.6761,0;-1.9032,3.2938,0;-2.2258,3.8489,0;-1.1856,5.6506,0;-.5436,5.6487,0;-3.221,6.2019,0;-3.721,5.3359,0;-2.3549,5.7019,0;-2.8549,4.8359,0;2.8483,1.7924,0;
Duplicates	DB13094_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p0.sdf