CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189131 (2531176)

Formula C₂₇H₂₆N₄O

MW 422.53

InChIKey SPTRHHKTPKTOQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.4135

PSA 51.45

MR 130.635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.07121

PM7_Total_Energy_ev -4705.0593

PM7_Electronic_Energy_ev -41056.28307

PM7_Dipole_Debye 7.57635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.912

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 464.37

PM7_COSMO_Volue_cubic_ang 521.86

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 7.912

PM7_Energy_Gap_ev 6.851

PM7_Global_Hardness_ev 3.4255

PM7_Global_Softness_ev 0.29192818566632606

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -0.856375

PM7_Electrophilicity_ev 2.9380648445482413

OPENEYE_Name 2-(4-butoxyphenyl)-~{N}-(2-naphthylmethyl)imidazo[1,2-a]pyrimidin-3-amine

SMILES c1ccc2cc(ccc2c1)CNc3c(nc4n3cccn4)c5ccc(cc5)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)c1nc2n(c1NCc1ccc3c(c1)cccc3)cccn2

InChI 1/C27H26N4O/c1-2-3-17-32-24-13-11-22(12-14-24)25-26(31-16-6-15-28-27(31)30-25)29-19-20-9-10-21-7-4-5-8-23(21)18-20/h4-16,18,29H,2-3,17,19H2,1H3

InChI_3D 1S/C27H26N4O/c1-2-3-17-32-24-13-11-22(12-14-24)25-26(31-16-6-15-28-27(31)30-25)29-19-20-9-10-21-7-4-5-8-23(21)18-20/h4-16,18,29H,2-3,17,19H2,1H3

AuxInfo 1/0/N:23,25,26,1,2,20,3,4,8,5,6,7,9,10,22,21,27,11,24,15,12,14,13,16,17,18,19,29,31,28,30,32/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3s5;d4s11s12;s6d7;s8d11;s9d10;s14;d17;;;d20;s20;;s15;s23;s25;s26;s17d19;s19d22;s18s19s21;s18s24;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-.0424,5.9369,0;.9413,6.1457,0;-.3492,4.9846,0;1.6183,5.4022,0;.0101,3.2863,0;4.7832,.364,0;4.7834,-1.371,0;.6811,2.5383,0;5.7884,.364,0;5.7886,-1.371,0;1.977,3.7064,0;.3182,4.2377,0;1.3017,4.4478,0;4.2858,-.5035,0;1.6646,2.7484,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;6.564,2.2286,0;2.3337,2.0052,0;7.43,1.7287,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;-.3774,6.3081,0;1.0946,6.6217,0;-.8384,4.881,0;2.1074,5.506,0;-.479,3.1825,0;4.5326,.7966,0;4.5327,-1.8037,0;.5264,2.0628,0;6.0371,.7978,0;6.0373,-1.8047,0;2.4659,3.8115,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.314,1.7956,0;6.814,2.6617,0;6.131,2.4786,0;2.7053,2.3398,0;1.9622,1.6707,0;7.68,2.1617,0;7.1801,1.2957,0;8.7291,.9788,0;8.5461,1.6618,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;

Duplicates CHEMBL5189131

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189131.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189131.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189131.sdf

Formula	C₂₇H₂₆N₄O
MW	422.53
InChIKey	SPTRHHKTPKTOQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.4135
PSA	51.45
MR	130.635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.07121
PM7_Total_Energy_ev	-4705.0593
PM7_Electronic_Energy_ev	-41056.28307
PM7_Dipole_Debye	7.57635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.912
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	464.37
PM7_COSMO_Volue_cubic_ang	521.86
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	7.912
PM7_Energy_Gap_ev	6.851
PM7_Global_Hardness_ev	3.4255
PM7_Global_Softness_ev	0.29192818566632606
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-0.856375
PM7_Electrophilicity_ev	2.9380648445482413
OPENEYE_Name	2-(4-butoxyphenyl)-~{N}-(2-naphthylmethyl)imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1ccc2cc(ccc2c1)CNc3c(nc4n3cccn4)c5ccc(cc5)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)c1nc2n(c1NCc1ccc3c(c1)cccc3)cccn2
InChI	1/C27H26N4O/c1-2-3-17-32-24-13-11-22(12-14-24)25-26(31-16-6-15-28-27(31)30-25)29-19-20-9-10-21-7-4-5-8-23(21)18-20/h4-16,18,29H,2-3,17,19H2,1H3
InChI_3D	1S/C27H26N4O/c1-2-3-17-32-24-13-11-22(12-14-24)25-26(31-16-6-15-28-27(31)30-25)29-19-20-9-10-21-7-4-5-8-23(21)18-20/h4-16,18,29H,2-3,17,19H2,1H3
AuxInfo	1/0/N:23,25,26,1,2,20,3,4,8,5,6,7,9,10,22,21,27,11,24,15,12,14,13,16,17,18,19,29,31,28,30,32/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3s5;d4s11s12;s6d7;s8d11;s9d10;s14;d17;;;d20;s20;;s15;s23;s25;s26;s17d19;s19d22;s18s19s21;s18s24;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-.0424,5.9369,0;.9413,6.1457,0;-.3492,4.9846,0;1.6183,5.4022,0;.0101,3.2863,0;4.7832,.364,0;4.7834,-1.371,0;.6811,2.5383,0;5.7884,.364,0;5.7886,-1.371,0;1.977,3.7064,0;.3182,4.2377,0;1.3017,4.4478,0;4.2858,-.5035,0;1.6646,2.7484,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;6.564,2.2286,0;2.3337,2.0052,0;7.43,1.7287,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;-.3774,6.3081,0;1.0946,6.6217,0;-.8384,4.881,0;2.1074,5.506,0;-.479,3.1825,0;4.5326,.7966,0;4.5327,-1.8037,0;.5264,2.0628,0;6.0371,.7978,0;6.0373,-1.8047,0;2.4659,3.8115,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.314,1.7956,0;6.814,2.6617,0;6.131,2.4786,0;2.7053,2.3398,0;1.9622,1.6707,0;7.68,2.1617,0;7.1801,1.2957,0;8.7291,.9788,0;8.5461,1.6618,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;
Duplicates	CHEMBL5189131
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189131.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189131.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189131.sdf