CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196955 (2539800)

Formula C₂₄H₃₄N₄O

MW 394.56

InChIKey GZNHJKDHCKNQRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

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 6.34

logP 6.2749

PSA 51.45

MR 122.069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.86709

PM7_Total_Energy_ev -4445.99396

PM7_Electronic_Energy_ev -41822.10381

PM7_Dipole_Debye 7.80565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 425.6

PM7_COSMO_Volue_cubic_ang 521.04

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 2.6035359035506094

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

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)NC(C)(C)CC(C)(C)C)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)c1nc2n(c1NC(CC(C)(C)C)(C)C)cccn2

InChI 1/C24H34N4O/c1-7-8-16-29-19-12-10-18(11-13-19)20-21(27-24(5,6)17-23(2,3)4)28-15-9-14-25-22(28)26-20/h9-15,27H,7-8,16-17H2,1-6H3

InChI_3D 1S/C24H34N4O/c1-7-8-16-29-19-12-10-18(11-13-19)20-21(27-24(5,6)17-23(2,3)4)28-15-9-14-25-22(28)26-20/h9-15,27H,7-8,16-17H2,1-6H3

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,10,1,2,3,4,12,11,22,21,5,6,7,8,9,23,24,26,25,28,27,29/E:(2,3,4)(5,6)(10,11)(12,13)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;;;;;s13;s19;;s20;s14s15s16s21;s17s18s21;s7d9;s9d12;s8s9s11;s8s24;s6s22;s1;s2;s3;s4;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;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;4.5632,4.0125,0;4.4892,2.6003,0;3.151,4.0866,0;1.6646,2.7484,0;1.5906,1.3361,0;7.43,1.7287,0;8.2961,1.2287,0;3.0769,2.6743,0;7.7961,.3627,0;3.8201,3.3434,0;2.3337,2.0052,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.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;4.8978,3.6409,0;4.2287,4.3841,0;4.9348,4.3471,0;4.1176,2.2657,0;4.8608,2.9348,0;4.8237,2.2287,0;2.7794,3.752,0;3.5226,4.4211,0;2.8164,4.4582,0;2.0362,3.0829,0;1.2931,2.4138,0;1.3301,3.12,0;1.256,1.7077,0;1.9251,.9645,0;1.219,1.0016,0;7.68,2.1617,0;7.1801,1.2957,0;8.7291,.9788,0;8.5461,1.6618,0;3.4115,2.3027,0;2.7424,3.0459,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;

Duplicates CHEMBL5196955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196955.sdf

Formula	C₂₄H₃₄N₄O
MW	394.56
InChIKey	GZNHJKDHCKNQRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
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	6.34
logP	6.2749
PSA	51.45
MR	122.069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.86709
PM7_Total_Energy_ev	-4445.99396
PM7_Electronic_Energy_ev	-41822.10381
PM7_Dipole_Debye	7.80565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	425.6
PM7_COSMO_Volue_cubic_ang	521.04
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	2.6035359035506094
OPENEYE_Name	2-(4-butoxyphenyl)-~{N}-(1,1,3,3-tetramethylbutyl)imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)NC(C)(C)CC(C)(C)C)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)c1nc2n(c1NC(CC(C)(C)C)(C)C)cccn2
InChI	1/C24H34N4O/c1-7-8-16-29-19-12-10-18(11-13-19)20-21(27-24(5,6)17-23(2,3)4)28-15-9-14-25-22(28)26-20/h9-15,27H,7-8,16-17H2,1-6H3
InChI_3D	1S/C24H34N4O/c1-7-8-16-29-19-12-10-18(11-13-19)20-21(27-24(5,6)17-23(2,3)4)28-15-9-14-25-22(28)26-20/h9-15,27H,7-8,16-17H2,1-6H3
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,10,1,2,3,4,12,11,22,21,5,6,7,8,9,23,24,26,25,28,27,29/E:(2,3,4)(5,6)(10,11)(12,13)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;;;;;s13;s19;;s20;s14s15s16s21;s17s18s21;s7d9;s9d12;s8s9s11;s8s24;s6s22;s1;s2;s3;s4;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;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;4.5632,4.0125,0;4.4892,2.6003,0;3.151,4.0866,0;1.6646,2.7484,0;1.5906,1.3361,0;7.43,1.7287,0;8.2961,1.2287,0;3.0769,2.6743,0;7.7961,.3627,0;3.8201,3.3434,0;2.3337,2.0052,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.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;4.8978,3.6409,0;4.2287,4.3841,0;4.9348,4.3471,0;4.1176,2.2657,0;4.8608,2.9348,0;4.8237,2.2287,0;2.7794,3.752,0;3.5226,4.4211,0;2.8164,4.4582,0;2.0362,3.0829,0;1.2931,2.4138,0;1.3301,3.12,0;1.256,1.7077,0;1.9251,.9645,0;1.219,1.0016,0;7.68,2.1617,0;7.1801,1.2957,0;8.7291,.9788,0;8.5461,1.6618,0;3.4115,2.3027,0;2.7424,3.0459,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;
Duplicates	CHEMBL5196955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196955.sdf