CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07642_p7 (7126)

Formula C₂₁H₂₅FN₅O

MW 382.46

InChIKey GYKIQIOWVKCVBP-PMEBIASJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.5388

PSA 91.49

MR 113.786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.5237

PM7_Total_Energy_ev -4601.94846

PM7_Electronic_Energy_ev -38398.62903

PM7_Dipole_Debye 13.48908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.584

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 387.03

PM7_COSMO_Volue_cubic_ang 455.32

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 10.584

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -7.259

PM7_Electronigativity_ev 7.259

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 7.923771578947369

OPENEYE_Name 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine

SMILES c1ccc(c(c1)C[NH+]2CCC(CC2)COc3cccc4c3c(nc(n4)N)N)F

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2OC[C@@H]1CC[N@H+](CC1)Cc1ccccc1F

InChI 1/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)/p+1/fC21H25FN5O/h27H,23-24H2/q+1

InChI_3D 1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,15,16,17,18,20,21,19,9,12,10,11,8,13,14,28,25,26,22,23,24,27/E:(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s8;;;;s15;s16;s15s16;s9;s19;s10d14;d13s14;s17s18s20;s13;s14;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s25;s26;s26;s24;/rC:-6.3256,-6.1166,0;-6.3347,-7.1166,0;0,1.0056,0;-5.4579,-5.6194,0;.8679,1.5135,0;;-5.4673,-7.6246,0;1.7371,0,0;-4.5905,-6.1274,0;1.7358,1.0056,0;.8679,-.4977,0;-4.5908,-7.1326,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5,-3.0415,0;-.8704,-3.637,0;-2.845,-3.9856,0;-1.2154,-4.5811,0;-1.5144,-2.8719,0;-3.7229,-5.6303,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;-2.2045,-4.7602,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-3.7279,-7.6379,0;-6.7571,-5.8639,0;-6.7696,-7.3633,0;-.4337,1.2543,0;-5.4555,-5.1194,0;.8679,2.0135,0;-.4326,-.2506,0;-5.4719,-8.1246,0;-2.4984,-2.5415,0;-2.9922,-2.9535,0;-.4375,-3.8871,0;-.5492,-3.2537,0;-3.2772,-3.7342,0;-3.1684,-4.3669,0;-1.2141,-5.0811,0;-.723,-4.6676,0;-1.6844,-2.4017,0;-3.4743,-6.0641,0;-3.9714,-5.1964,0;.2513,-2.4305,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;-2.0331,-5.2299,0;

Duplicates DB07642_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07642_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07642_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07642_p7.sdf

Formula	C₂₁H₂₅FN₅O
MW	382.46
InChIKey	GYKIQIOWVKCVBP-PMEBIASJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.5388
PSA	91.49
MR	113.786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.5237
PM7_Total_Energy_ev	-4601.94846
PM7_Electronic_Energy_ev	-38398.62903
PM7_Dipole_Debye	13.48908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.584
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	387.03
PM7_COSMO_Volue_cubic_ang	455.32
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	10.584
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-7.259
PM7_Electronigativity_ev	7.259
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	7.923771578947369
OPENEYE_Name	5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine
SMILES	c1ccc(c(c1)C[NH+]2CCC(CC2)COc3cccc4c3c(nc(n4)N)N)F
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2OC[C@@H]1CC[N@H+](CC1)Cc1ccccc1F
InChI	1/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)/p+1/fC21H25FN5O/h27H,23-24H2/q+1
InChI_3D	1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,15,16,17,18,20,21,19,9,12,10,11,8,13,14,28,25,26,22,23,24,27/E:(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s8;;;;s15;s16;s15s16;s9;s19;s10d14;d13s14;s17s18s20;s13;s14;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s25;s26;s26;s24;/rC:-6.3256,-6.1166,0;-6.3347,-7.1166,0;0,1.0056,0;-5.4579,-5.6194,0;.8679,1.5135,0;;-5.4673,-7.6246,0;1.7371,0,0;-4.5905,-6.1274,0;1.7358,1.0056,0;.8679,-.4977,0;-4.5908,-7.1326,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5,-3.0415,0;-.8704,-3.637,0;-2.845,-3.9856,0;-1.2154,-4.5811,0;-1.5144,-2.8719,0;-3.7229,-5.6303,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;-2.2045,-4.7602,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-3.7279,-7.6379,0;-6.7571,-5.8639,0;-6.7696,-7.3633,0;-.4337,1.2543,0;-5.4555,-5.1194,0;.8679,2.0135,0;-.4326,-.2506,0;-5.4719,-8.1246,0;-2.4984,-2.5415,0;-2.9922,-2.9535,0;-.4375,-3.8871,0;-.5492,-3.2537,0;-3.2772,-3.7342,0;-3.1684,-4.3669,0;-1.2141,-5.0811,0;-.723,-4.6676,0;-1.6844,-2.4017,0;-3.4743,-6.0641,0;-3.9714,-5.1964,0;.2513,-2.4305,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;-2.0331,-5.2299,0;
Duplicates	DB07642_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07642_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07642_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07642_p7.sdf