CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14982_p0 (12162)

Formula C₂₇H₂₄N₆

MW 432.53

InChIKey HNFMVVHMKGFCMB-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 6.3511

PSA 95.64

MR 131.8

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.73596

PM7_Total_Energy_ev -4755.01209

PM7_Electronic_Energy_ev -43779.90443

PM7_Dipole_Debye 1.74615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 444.62

PM7_COSMO_Volue_cubic_ang 524.56

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.0844533600802406

OPENEYE_Name 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

SMILES c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)C6(CCC6)N

Canonical_SMILES Nc1ncccc1c1nc2c(n1c1ccc(cc1)C1(N)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)/f/h28H2

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)

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.4247,-6.488,0;5.1157,-5.5369,0;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;2.5002,-6.3866,0;-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;5.5792,-6.9635,0;5.9002,-6.3335,0;5.5912,-5.3824,0;4.9612,-5.0614,0;3.9981,-6.9514,0;4.6281,-7.2725,0;5.2876,1.665,0;4.5383,1.2308,0;2.1287,-6.052,0;2.3963,-6.8756,0;

Duplicates DB14982_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p0.sdf

Formula	C₂₇H₂₄N₆
MW	432.53
InChIKey	HNFMVVHMKGFCMB-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	6.3511
PSA	95.64
MR	131.8
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.73596
PM7_Total_Energy_ev	-4755.01209
PM7_Electronic_Energy_ev	-43779.90443
PM7_Dipole_Debye	1.74615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	444.62
PM7_COSMO_Volue_cubic_ang	524.56
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.0844533600802406
OPENEYE_Name	3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILES	c1ccc(cc1)c2ccc3c(n2)n(c(n3)c4cccnc4N)c5ccc(cc5)C6(CCC6)N
Canonical_SMILES	Nc1ncccc1c1nc2c(n1c1ccc(cc1)C1(N)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)/f/h28H2
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)
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.4247,-6.488,0;5.1157,-5.5369,0;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;2.5002,-6.3866,0;-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;5.5792,-6.9635,0;5.9002,-6.3335,0;5.5912,-5.3824,0;4.9612,-5.0614,0;3.9981,-6.9514,0;4.6281,-7.2725,0;5.2876,1.665,0;4.5383,1.2308,0;2.1287,-6.052,0;2.3963,-6.8756,0;
Duplicates	DB14982_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14982_p0.sdf