CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198415_t0 (2541338)

Formula C₂₃H₃₃N₇

MW 407.56

InChIKey VRDCAUIMWFGFPN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 4.1722

PSA 59.89

MR 132.615

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.45042

PM7_Total_Energy_ev -4572.59442

PM7_Electronic_Energy_ev -40793.33078

PM7_Dipole_Debye 3.14758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.657

PM7_LUMO_Energy_ev -0.018

PM7_COSMO_Area_square_ang 460.04

PM7_COSMO_Volue_cubic_ang 514.64

PM7_Electron_Affinity_ev 0.018

PM7_Ionization_Energy_ev 7.657

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -3.8375

PM7_Electronigativity_ev 3.8375

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 1.9277924139285247

OPENEYE_Name ~{N}-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]-2,6-bis(1-piperidyl)pyrimidin-4-amine

SMILES c1cc(ccc1C=NNc2cc(nc(n2)N3CCCCC3)N4CCCCC4)N(C)C

Canonical_SMILES CN(c1ccc(cc1)/C=N/Nc1cc(nc(n1)N1CCCCC1)N1CCCCC1)C

InChI 1/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,25,26,27)/f/h27H

InChI_3D 1S/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,25,26,27)/b24-18+

AuxInfo 1/1/N:22,23,12,13,14,15,16,17,1,2,3,4,18,19,20,21,5,11,6,7,9,8,10,26,25,24,29,30,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s6;;;s12;s12;s13;s13;s14;s15;s16;s17;;;s8d10;d9s10;w11;s8s18s19;s10s20s21;s9s26;s7s22s23;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s29;/rC:-.8618,-4.4976,0;-1.7293,-2.9951,0;-1.7323,-5.0002,0;-2.5998,-3.4977,0;;-.8647,-3.4976,0;-2.6057,-4.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-2.9976,0;-2.6114,2.5028,0;4.3462,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;4.3462,1.5027,0;3.4831,3.0078,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.4743,1.0026,0;2.6111,2.5077,0;-3.4717,-6.0028,0;-4.3378,-4.5028,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-1.4976,0;-3.4717,-5.0028,0;-.4284,-4.747,0;-1.7285,-2.4951,0;-1.7308,-5.5002,0;-3.0321,-3.2464,0;-.4327,-.2506,0;.4344,-3.2476,0;-3.1037,2.415,0;-2.7842,2.9719,0;4.519,2.9719,0;4.8385,2.415,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;-2.9717,-6.0028,0;-3.9717,-6.0028,0;-3.4717,-6.5028,0;-4.5878,-4.9358,0;-4.0878,-4.0698,0;-4.7708,-4.2528,0;1.3004,-1.7476,0;

Duplicates CHEMBL5198415_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t0.sdf

Formula	C₂₃H₃₃N₇
MW	407.56
InChIKey	VRDCAUIMWFGFPN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	4.1722
PSA	59.89
MR	132.615
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.45042
PM7_Total_Energy_ev	-4572.59442
PM7_Electronic_Energy_ev	-40793.33078
PM7_Dipole_Debye	3.14758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.657
PM7_LUMO_Energy_ev	-0.018
PM7_COSMO_Area_square_ang	460.04
PM7_COSMO_Volue_cubic_ang	514.64
PM7_Electron_Affinity_ev	0.018
PM7_Ionization_Energy_ev	7.657
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-3.8375
PM7_Electronigativity_ev	3.8375
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	1.9277924139285247
OPENEYE_Name	~{N}-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]-2,6-bis(1-piperidyl)pyrimidin-4-amine
SMILES	c1cc(ccc1C=NNc2cc(nc(n2)N3CCCCC3)N4CCCCC4)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/C=N/Nc1cc(nc(n1)N1CCCCC1)N1CCCCC1)C
InChI	1/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,25,26,27)/f/h27H
InChI_3D	1S/C23H33N7/c1-28(2)20-11-9-19(10-12-20)18-24-27-21-17-22(29-13-5-3-6-14-29)26-23(25-21)30-15-7-4-8-16-30/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,25,26,27)/b24-18+
AuxInfo	1/1/N:22,23,12,13,14,15,16,17,1,2,3,4,18,19,20,21,5,11,6,7,9,8,10,26,25,24,29,30,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s6;;;s12;s12;s13;s13;s14;s15;s16;s17;;;s8d10;d9s10;w11;s8s18s19;s10s20s21;s9s26;s7s22s23;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s29;/rC:-.8618,-4.4976,0;-1.7293,-2.9951,0;-1.7323,-5.0002,0;-2.5998,-3.4977,0;;-.8647,-3.4976,0;-2.6057,-4.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-2.9976,0;-2.6114,2.5028,0;4.3462,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;4.3462,1.5027,0;3.4831,3.0078,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.4743,1.0026,0;2.6111,2.5077,0;-3.4717,-6.0028,0;-4.3378,-4.5028,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-1.4976,0;-3.4717,-5.0028,0;-.4284,-4.747,0;-1.7285,-2.4951,0;-1.7308,-5.5002,0;-3.0321,-3.2464,0;-.4327,-.2506,0;.4344,-3.2476,0;-3.1037,2.415,0;-2.7842,2.9719,0;4.519,2.9719,0;4.8385,2.415,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;-2.9717,-6.0028,0;-3.9717,-6.0028,0;-3.4717,-6.5028,0;-4.5878,-4.9358,0;-4.0878,-4.0698,0;-4.7708,-4.2528,0;1.3004,-1.7476,0;
Duplicates	CHEMBL5198415_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198415_t0.sdf