CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13094_p7 (10858)

Formula C₂₂H₂₂FN₄O

MW 377.44

InChIKey AQRLDDAFYYAIJP-NMPFUHQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.26918

PSA 64.33

MR 114.159

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.70469

PM7_Total_Energy_ev -4497.25052

PM7_Electronic_Energy_ev -35014.08435

PM7_Dipole_Debye 12.91407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.431

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 400.7

PM7_COSMO_Volue_cubic_ang 459.69

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 11.431

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -7.7815

PM7_Electronigativity_ev 7.7815

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 8.295895636388547

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

SMILES C(#N)c1c[nH]c2c1cccc2C(=O)N3CC[NH+](CC3)CCc4ccc(cc4)F

Canonical_SMILES N#Cc1c[nH]c2c1cccc2C(=O)N1CC[NH+](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/p+1/fC22H22FN4O/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;-5.7682,3.1692,0;-6.0727,4.8773,0;-6.7578,2.9928,0;-7.0623,4.7008,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;-5.4307,4.1106,0;1.736,1.0058,0;-7.4099,3.7577,0;.868,3.2638,0;-.8627,3.2614,0;.0047,4.7638,0;-1.7331,3.764,0;-.8657,5.2663,0;-4.4462,4.2862,0;-3.4617,4.4617,0;3.3117,-2.2146,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-8.3943,3.5821,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-5.4455,2.7873,0;-5.902,5.3472,0;-6.9265,2.5221,0;-7.3833,5.0842,0;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;-4.534,4.7784,0;-4.3584,3.7939,0;-3.5495,4.9539,0;-3.374,3.9695,0;2.8483,1.7924,0;-1.909,5.2391,0;

Duplicates DB13094_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p7.sdf

Formula	C₂₂H₂₂FN₄O
MW	377.44
InChIKey	AQRLDDAFYYAIJP-NMPFUHQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.26918
PSA	64.33
MR	114.159
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.70469
PM7_Total_Energy_ev	-4497.25052
PM7_Electronic_Energy_ev	-35014.08435
PM7_Dipole_Debye	12.91407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.431
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	400.7
PM7_COSMO_Volue_cubic_ang	459.69
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	11.431
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-7.7815
PM7_Electronigativity_ev	7.7815
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	8.295895636388547
OPENEYE_Name	7-[4-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-carbonyl]-1~{H}-indole-3-carbonitrile
SMILES	C(#N)c1c[nH]c2c1cccc2C(=O)N3CC[NH+](CC3)CCc4ccc(cc4)F
Canonical_SMILES	N#Cc1c[nH]c2c1cccc2C(=O)N1CC[NH+](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/p+1/fC22H22FN4O/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;-5.7682,3.1692,0;-6.0727,4.8773,0;-6.7578,2.9928,0;-7.0623,4.7008,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;-5.4307,4.1106,0;1.736,1.0058,0;-7.4099,3.7577,0;.868,3.2638,0;-.8627,3.2614,0;.0047,4.7638,0;-1.7331,3.764,0;-.8657,5.2663,0;-4.4462,4.2862,0;-3.4617,4.4617,0;3.3117,-2.2146,0;2.6938,1.3169,0;.002,3.7638,0;-1.7389,4.7689,0;1.734,3.7638,0;-8.3943,3.5821,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;-5.4455,2.7873,0;-5.902,5.3472,0;-6.9265,2.5221,0;-7.3833,5.0842,0;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;-4.534,4.7784,0;-4.3584,3.7939,0;-3.5495,4.9539,0;-3.374,3.9695,0;2.8483,1.7924,0;-1.909,5.2391,0;
Duplicates	DB13094_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13094_p7.sdf