CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14982_p7 (12163)

Formula C₂₇H₂₅N₆

MW 433.53

InChIKey HNFMVVHMKGFCMB-QAHHAGMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 4.934

PSA 97.26

MR 133.058

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 312.08304

PM7_Total_Energy_ev -4762.16038

PM7_Electronic_Energy_ev -44283.41677

PM7_Dipole_Debye 21.64161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.009

PM7_LUMO_Energy_ev -3.791

PM7_COSMO_Area_square_ang 447.82

PM7_COSMO_Volue_cubic_ang 528.21

PM7_Electron_Affinity_ev 3.791

PM7_Ionization_Energy_ev 11.009

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -7.4

PM7_Electronigativity_ev 7.4

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 7.586589082848435

OPENEYE_Name [1-[4-[2-(2-amino-3-pyridyl)-5-phenyl-imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]ammonium

SMILES c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)C6(CCC6)[NH3+]

Canonical_SMILES Nc1ncccc1c1nc2c(n1c1ccc(cc1)C1([NH3+])CCC1)nc(cc2)c1ccccc1

InChI 1/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)/p+1/fC27H25N6/h29H,28H2/q+1

InChI_3D 1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)/p+1

AuxInfo 1/1/N:1,2,3,4,24,5,6,7,8,9,11,12,13,10,25,26,14,15,17,19,16,20,18,22,23,21,27,32,33,28,30,29,31/E:(2,3)(6,7)(9,10)(11,12)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;s9;d10;s4;d5s6;s7;s8d9;s10;s11d12;s13s15;d18;d16;s16;;s24;s24;s17s25s26;d14s22;s18d23;d20s21;s19s21s23;s22;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s32;s32;s33;s33;s33;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;6.5371,-1.3731,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;5.5371,-1.3688,0;2.6452,-3.9764,0;4.2953,-3.4403,0;.868,.5079,0;2.3346,-3.0204,0;3.9847,-2.4843,0;;7.041,-.5033,0;-.8653,-1.507,0;5.0358,-.5035,0;3.6239,-4.1815,0;1.736,0,0;3.0028,-2.2695,0;0,-1.0058,0;1.736,-1.0071,0;5.5396,.3663,0;3.2858,-.5036,0;3.5225,-7.1059,0;3.2136,-6.1549,0;4.4736,-6.797,0;4.1646,-5.8459,0;6.5447,.3709,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;5.0383,1.2316,0;5.829,-5.3052,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;6.7859,-1.8068,0;-1.7416,-.5108,0;-.4372,-2.7628,0;5.2865,-1.8015,0;2.3111,-4.3484,0;4.7842,-3.545,0;.868,1.0079,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4337,.2487,0;7.541,-.5054,0;3.677,-7.5815,0;3.047,-7.2604,0;2.738,-6.3093,0;3.0591,-5.6793,0;4.9491,-6.6425,0;4.6281,-7.2725,0;5.2876,1.665,0;4.5383,1.2308,0;5.6745,-4.8296,0;5.9835,-5.7807,0;6.3045,-5.1507,0;

Duplicates DB14982_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p7.sdf

Formula	C₂₇H₂₅N₆
MW	433.53
InChIKey	HNFMVVHMKGFCMB-QAHHAGMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	4.934
PSA	97.26
MR	133.058
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	312.08304
PM7_Total_Energy_ev	-4762.16038
PM7_Electronic_Energy_ev	-44283.41677
PM7_Dipole_Debye	21.64161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.009
PM7_LUMO_Energy_ev	-3.791
PM7_COSMO_Area_square_ang	447.82
PM7_COSMO_Volue_cubic_ang	528.21
PM7_Electron_Affinity_ev	3.791
PM7_Ionization_Energy_ev	11.009
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-7.4
PM7_Electronigativity_ev	7.4
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	7.586589082848435
OPENEYE_Name	[1-[4-[2-(2-amino-3-pyridyl)-5-phenyl-imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]ammonium
SMILES	c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)C6(CCC6)[NH3+]
Canonical_SMILES	Nc1ncccc1c1nc2c(n1c1ccc(cc1)C1([NH3+])CCC1)nc(cc2)c1ccccc1
InChI	1/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)/p+1/fC27H25N6/h29H,28H2/q+1
InChI_3D	1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)/p+1
AuxInfo	1/1/N:1,2,3,4,24,5,6,7,8,9,11,12,13,10,25,26,14,15,17,19,16,20,18,22,23,21,27,32,33,28,30,29,31/E:(2,3)(6,7)(9,10)(11,12)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;s9;d10;s4;d5s6;s7;s8d9;s10;s11d12;s13s15;d18;d16;s16;;s24;s24;s17s25s26;d14s22;s18d23;d20s21;s19s21s23;s22;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s32;s32;s33;s33;s33;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;6.5371,-1.3731,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;5.5371,-1.3688,0;2.6452,-3.9764,0;4.2953,-3.4403,0;.868,.5079,0;2.3346,-3.0204,0;3.9847,-2.4843,0;;7.041,-.5033,0;-.8653,-1.507,0;5.0358,-.5035,0;3.6239,-4.1815,0;1.736,0,0;3.0028,-2.2695,0;0,-1.0058,0;1.736,-1.0071,0;5.5396,.3663,0;3.2858,-.5036,0;3.5225,-7.1059,0;3.2136,-6.1549,0;4.4736,-6.797,0;4.1646,-5.8459,0;6.5447,.3709,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;5.0383,1.2316,0;5.829,-5.3052,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;6.7859,-1.8068,0;-1.7416,-.5108,0;-.4372,-2.7628,0;5.2865,-1.8015,0;2.3111,-4.3484,0;4.7842,-3.545,0;.868,1.0079,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4337,.2487,0;7.541,-.5054,0;3.677,-7.5815,0;3.047,-7.2604,0;2.738,-6.3093,0;3.0591,-5.6793,0;4.9491,-6.6425,0;4.6281,-7.2725,0;5.2876,1.665,0;4.5383,1.2308,0;5.6745,-4.8296,0;5.9835,-5.7807,0;6.3045,-5.1507,0;
Duplicates	DB14982_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p7.sdf