CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199961 (2542955)

Formula C₂₈H₃₁N₅O

MW 453.59

InChIKey CAXAQKSVUQVNFK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.519

PSA 53.74

MR 143.473

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.31008

PM7_Total_Energy_ev -5082.59821

PM7_Electronic_Energy_ev -48907.52129

PM7_Dipole_Debye 7.86734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.783

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 475.75

PM7_COSMO_Volue_cubic_ang 563.95

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 7.783

PM7_Energy_Gap_ev 7.018

PM7_Global_Hardness_ev 3.509

PM7_Global_Softness_ev 0.28498147620404674

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -0.87725

PM7_Electrophilicity_ev 2.6028891422057567

OPENEYE_Name [5,7-dimethyl-6-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(m-tolyl)piperazin-1-yl]methanone

SMILES c1cc(cc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)Cc5ccc(cc5)C)C)C

Canonical_SMILES Cc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)C

InChI 1/C28H31N5O/c1-19-8-10-23(11-9-19)17-25-21(3)30-27-26(18-29-33(27)22(25)4)28(34)32-14-12-31(13-15-32)24-7-5-6-20(2)16-24/h5-11,16,18H,12-15,17H2,1-4H3

InChI_3D 1S/C28H31N5O/c1-19-8-10-23(11-9-19)17-25-21(3)30-27-26(18-29-33(27)22(25)4)28(34)32-14-12-31(13-15-32)24-7-5-6-20(2)16-24/h5-11,16,18H,12-15,17H2,1-4H3

AuxInfo 1/0/N:24,25,27,26,1,2,7,3,4,5,6,20,21,22,23,8,28,9,11,13,18,17,12,14,16,10,15,19,29,30,32,33,31,34/E:(8,9)(10,11)(12,13)(14,15)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s9;s3d4;s5d6;s2d8;d7s8;d10;;d16;s16;s10;;;s20;s21;s11;s13;s17;s18;s12s16;d9;s15d18;s15s17s29;s14s20s21;s19s22s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-.0485,-6.9543,0;-1.026,-6.7435,0;-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;.6242,-6.2073,0;-.6651,-5.0463,0;3.2858,-.5036,0;2.6938,-1.3184,0;-3.4789,1.9951,0;-1.735,.995,0;-1.3378,-5.7933,0;.3193,-5.2495,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;1.966,-4.7171,0;.6768,-3.5562,0;2.6386,-3.9701,0;1.3494,-2.8093,0;-4.3464,2.4926,0;-2.3162,-5.5867,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.9884,-4.5064,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.1053,-7.43,0;-1.3606,-7.115,0;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;1.113,-6.3127,0;-.821,-4.5712,0;3.7858,-.5036,0;1.7778,-5.1803,0;2.3898,-4.9824,0;.3687,-3.1624,0;.2358,-3.7917,0;2.9456,-4.3648,0;3.081,-3.7371,0;1.535,-2.345,0;.9249,-2.5451,0;-4.5951,2.0588,0;-4.0977,2.9263,0;-4.7801,2.7413,0;-2.2129,-5.0975,0;-2.4195,-6.0759,0;-2.8054,-5.4834,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-1.1162,.0637,0;-.6187,.9312,0;

Duplicates CHEMBL5199961

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199961.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199961.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199961.sdf

Formula	C₂₈H₃₁N₅O
MW	453.59
InChIKey	CAXAQKSVUQVNFK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.519
PSA	53.74
MR	143.473
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.31008
PM7_Total_Energy_ev	-5082.59821
PM7_Electronic_Energy_ev	-48907.52129
PM7_Dipole_Debye	7.86734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.783
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	475.75
PM7_COSMO_Volue_cubic_ang	563.95
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	7.783
PM7_Energy_Gap_ev	7.018
PM7_Global_Hardness_ev	3.509
PM7_Global_Softness_ev	0.28498147620404674
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-0.87725
PM7_Electrophilicity_ev	2.6028891422057567
OPENEYE_Name	[5,7-dimethyl-6-(p-tolylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(m-tolyl)piperazin-1-yl]methanone
SMILES	c1cc(cc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(c(c4C)Cc5ccc(cc5)C)C)C
Canonical_SMILES	Cc1ccc(cc1)Cc1c(C)nc2n(c1C)ncc2C(=O)N1CCN(CC1)c1cccc(c1)C
InChI	1/C28H31N5O/c1-19-8-10-23(11-9-19)17-25-21(3)30-27-26(18-29-33(27)22(25)4)28(34)32-14-12-31(13-15-32)24-7-5-6-20(2)16-24/h5-11,16,18H,12-15,17H2,1-4H3
InChI_3D	1S/C28H31N5O/c1-19-8-10-23(11-9-19)17-25-21(3)30-27-26(18-29-33(27)22(25)4)28(34)32-14-12-31(13-15-32)24-7-5-6-20(2)16-24/h5-11,16,18H,12-15,17H2,1-4H3
AuxInfo	1/0/N:24,25,27,26,1,2,7,3,4,5,6,20,21,22,23,8,28,9,11,13,18,17,12,14,16,10,15,19,29,30,32,33,31,34/E:(8,9)(10,11)(12,13)(14,15)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s9;s3d4;s5d6;s2d8;d7s8;d10;;d16;s16;s10;;;s20;s21;s11;s13;s17;s18;s12s16;d9;s15d18;s15s17s29;s14s20s21;s19s22s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:-.0485,-6.9543,0;-1.026,-6.7435,0;-2.6158,2.5001,0;-3.4789,.9951,0;-1.7438,2.0001,0;-2.6069,.495,0;.6242,-6.2073,0;-.6651,-5.0463,0;3.2858,-.5036,0;2.6938,-1.3184,0;-3.4789,1.9951,0;-1.735,.995,0;-1.3378,-5.7933,0;.3193,-5.2495,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;1.966,-4.7171,0;.6768,-3.5562,0;2.6386,-3.9701,0;1.3494,-2.8093,0;-4.3464,2.4926,0;-2.3162,-5.5867,0;.868,1.5079,0;-.8653,-1.507,0;-.8675,.4975,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.9884,-4.5064,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.1053,-7.43,0;-1.3606,-7.115,0;-2.618,3.0001,0;-3.9116,.7444,0;-1.3123,2.2526,0;-2.607,-.005,0;1.113,-6.3127,0;-.821,-4.5712,0;3.7858,-.5036,0;1.7778,-5.1803,0;2.3898,-4.9824,0;.3687,-3.1624,0;.2358,-3.7917,0;2.9456,-4.3648,0;3.081,-3.7371,0;1.535,-2.345,0;.9249,-2.5451,0;-4.5951,2.0588,0;-4.0977,2.9263,0;-4.7801,2.7413,0;-2.2129,-5.0975,0;-2.4195,-6.0759,0;-2.8054,-5.4834,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-1.1162,.0637,0;-.6187,.9312,0;
Duplicates	CHEMBL5199961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199961.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199961.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199961.sdf