CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08058_p7 (7590)

Formula C₂₁H₂₂FN₄O₂

MW 381.43

InChIKey HGEPGGJUGUMFHT-ZQLVZINHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.5694

PSA 82.67

MR 113.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.47961

PM7_Total_Energy_ev -4670.18887

PM7_Electronic_Energy_ev -38678.06488

PM7_Dipole_Debye 18.91014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.35

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 370.56

PM7_COSMO_Volue_cubic_ang 442.6

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 11.35

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -7.5105

PM7_Electronigativity_ev 7.5105

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 7.3456973889829404

OPENEYE_Name 4-[[3-(1,4-diazepan-4-ium-1-carbonyl)-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCC[NH2+]CC4)F

Canonical_SMILES Fc1ccc(cc1C(=O)N1CC[NH2+]CCC1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)/p+1/fC21H22FN4O2/h23,25H/q+1

InChI_3D 1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,16,3,4,5,6,17,19,18,20,7,21,11,8,9,10,12,13,14,15,28,24,22,23,25,26,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;s16;s16;;s19;s11s13;d13;s14s22;s17s19;s15s18s20;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-2.4319,-4.6318,0;-2.7967,-3.6934,0;-1.4755,-4.9343,0;-1.3007,-2.6797,0;-.5654,-3.3667,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-2.2967,-2.8273,0;-.6468,-4.3692,0;2.5985,2.5124,0;.2146,-5.8718,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-2.9267,-4.7041,0;-2.4722,-5.1302,0;-3.1628,-3.3529,0;-3.2104,-3.9741,0;-1.7276,-5.3662,0;-1.1098,-5.2753,0;-.8867,-2.3993,0;-1.4821,-2.2137,0;-.0884,-3.5166,0;-.3135,-2.9348,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;-2.2585,-2.3288,0;-2.7744,-2.6796,0;

Duplicates DB08058_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08058_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08058_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08058_p7.sdf

Formula	C₂₁H₂₂FN₄O₂
MW	381.43
InChIKey	HGEPGGJUGUMFHT-ZQLVZINHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.5694
PSA	82.67
MR	113.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.47961
PM7_Total_Energy_ev	-4670.18887
PM7_Electronic_Energy_ev	-38678.06488
PM7_Dipole_Debye	18.91014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.35
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	370.56
PM7_COSMO_Volue_cubic_ang	442.6
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	11.35
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-7.5105
PM7_Electronigativity_ev	7.5105
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	7.3456973889829404
OPENEYE_Name	4-[[3-(1,4-diazepan-4-ium-1-carbonyl)-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCC[NH2+]CC4)F
Canonical_SMILES	Fc1ccc(cc1C(=O)N1CC[NH2+]CCC1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)/p+1/fC21H22FN4O2/h23,25H/q+1
InChI_3D	1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,16,3,4,5,6,17,19,18,20,7,21,11,8,9,10,12,13,14,15,28,24,22,23,25,26,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s10;;s16;s16;;s19;s11s13;d13;s14s22;s17s19;s15s18s20;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;2.6036,-2.4989,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-2.4319,-4.6318,0;-2.7967,-3.6934,0;-1.4755,-4.9343,0;-1.3007,-2.6797,0;-.5654,-3.3667,0;2.6037,-1.4989,0;3.4748,.0022,0;3.4735,1.0079,0;-2.2967,-2.8273,0;-.6468,-4.3692,0;2.5985,2.5124,0;.2146,-5.8718,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-2.9267,-4.7041,0;-2.4722,-5.1302,0;-3.1628,-3.3529,0;-3.2104,-3.9741,0;-1.7276,-5.3662,0;-1.1098,-5.2753,0;-.8867,-2.3993,0;-1.4821,-2.2137,0;-.0884,-3.5166,0;-.3135,-2.9348,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;-2.2585,-2.3288,0;-2.7744,-2.6796,0;
Duplicates	DB08058_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08058_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08058_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08058_p7.sdf