CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199847_s0_t1 (2542839)

Formula C₂₈H₃₁ClN₅O

MW 489.04

InChIKey QQHMTJZDXSOMNW-VEBVCDGQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 4.6716

PSA 56.33

MR 149.218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.73656

PM7_Total_Energy_ev -5342.33833

PM7_Electronic_Energy_ev -51385.46513

PM7_Dipole_Debye 12.54982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -5.096

PM7_COSMO_Area_square_ang 489.94

PM7_COSMO_Volue_cubic_ang 596.71

PM7_Electron_Affinity_ev 5.096

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 4.663

PM7_Global_Hardness_ev 2.3315

PM7_Global_Softness_ev 0.4289084280506112

PM7_Chemical_Potential_ev -7.4275

PM7_Electronigativity_ev 7.4275

PM7_Back_Donation_Energy_ev -0.582875

PM7_Electrophilicity_ev 11.83095780613339

OPENEYE_Name [6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1~{H}-pyrazolo[1,5-a]pyrimidin-8-ium-3-yl]-[(3~{R},4~{S})-3-methyl-4-(p-tolyl)piperazin-1-yl]methanone

SMILES c1ccc(c(c1)Cc2c(nc3c(c[nH][n+]3c2C)C(=O)N4CCN(C(C4)C)c5ccc(cc5)C)C)Cl

Canonical_SMILES Cc1ccc(cc1)N1CCN(C[C@H]1C)C(=O)c1c[nH][n+]2c1nc(C)c(c2C)Cc1ccccc1Cl

InChI 1/C28H30ClN5O/c1-18-9-11-23(12-10-18)33-14-13-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-7-5-6-8-26(22)29/h5-12,16,19H,13-15,17H2,1-4H3/p+1/fC28H31ClN5O/h30H/q+1

InChI_3D 1S/C28H30ClN5O/c1-18-9-11-23(12-10-18)33-14-13-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-7-5-6-8-26(22)29/h5-12,16,19H,13-15,17H2,1-4H3/p+1/t19-/m1/s1

AuxInfo 1/5/N:24,27,25,26,1,2,3,8,4,5,6,7,21,20,28,13,22,9,23,16,18,10,11,15,14,12,17,19,35,30,29,32,31,33,34/E:(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;d13;;d15;s14;s15;s14;;s20;;s22;s9;s16;s18;s23;s10s15;s16d17;s13;s11s20s23;s19s21s22;s17d18s30;d19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:-3.4701,.9847,0;-3.4788,1.9847,0;-2.6025,.4873,0;8.9583,-4.4226,0;9.3191,-2.7255,0;7.9751,-4.2135,0;8.3359,-2.5164,0;-2.6112,2.4924,0;9.6253,-3.6775,0;-1.735,.995,0;7.6589,-3.2594,0;-1.7349,2.0001,0;3.2858,-.5036,0;2.6938,-1.3184,0;;0,-1.0058,0;1.736,-1.0071,0;.868,.5079,0;3.0028,-2.2695,0;5.6311,-1.9415,0;4.648,-1.7325,0;4.2872,-3.4293,0;5.2704,-3.6384,0;10.6035,-3.8854,0;-.8653,-1.507,0;.868,1.5079,0;6.1163,-4.1716,0;-.8675,.4975,0;.868,-1.5037,0;2.6938,.311,0;5.9472,-2.8955,0;3.9809,-2.4774,0;1.736,0,0;2.3336,-3.0126,0;-.8718,2.5052,0;-3.9016,.7322,0;-3.9136,2.2315,0;-2.6003,-.0127,0;9.1135,-4.8979,0;9.6543,-2.3544,0;7.6416,-4.5861,0;8.1828,-2.0405,0;-2.6157,2.9924,0;3.7858,-.5036,0;5.6477,-1.4418,0;6.126,-1.87,0;4.2235,-1.4683,0;4.8349,-1.2687,0;4.2693,-3.929,0;3.792,-3.498,0;5.0822,-4.1016,0;10.7075,-3.3964,0;10.4995,-4.3745,0;11.0926,-3.9894,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.368,1.5079,0;.368,1.5079,0;.868,2.0079,0;6.383,-3.7486,0;5.8497,-4.5946,0;6.5393,-4.4382,0;-.6187,.9312,0;-1.1162,.0637,0;2.8483,.7865,0;

Duplicates CHEMBL5199847_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199847_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199847_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199847_s0_t1.sdf

Formula	C₂₈H₃₁ClN₅O
MW	489.04
InChIKey	QQHMTJZDXSOMNW-VEBVCDGQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	4.6716
PSA	56.33
MR	149.218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.73656
PM7_Total_Energy_ev	-5342.33833
PM7_Electronic_Energy_ev	-51385.46513
PM7_Dipole_Debye	12.54982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-5.096
PM7_COSMO_Area_square_ang	489.94
PM7_COSMO_Volue_cubic_ang	596.71
PM7_Electron_Affinity_ev	5.096
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	4.663
PM7_Global_Hardness_ev	2.3315
PM7_Global_Softness_ev	0.4289084280506112
PM7_Chemical_Potential_ev	-7.4275
PM7_Electronigativity_ev	7.4275
PM7_Back_Donation_Energy_ev	-0.582875
PM7_Electrophilicity_ev	11.83095780613339
OPENEYE_Name	[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1~{H}-pyrazolo[1,5-a]pyrimidin-8-ium-3-yl]-[(3~{R},4~{S})-3-methyl-4-(p-tolyl)piperazin-1-yl]methanone
SMILES	c1ccc(c(c1)Cc2c(nc3c(c[nH][n+]3c2C)C(=O)N4CCN(C(C4)C)c5ccc(cc5)C)C)Cl
Canonical_SMILES	Cc1ccc(cc1)N1CCN(C[C@H]1C)C(=O)c1c[nH][n+]2c1nc(C)c(c2C)Cc1ccccc1Cl
InChI	1/C28H30ClN5O/c1-18-9-11-23(12-10-18)33-14-13-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-7-5-6-8-26(22)29/h5-12,16,19H,13-15,17H2,1-4H3/p+1/fC28H31ClN5O/h30H/q+1
InChI_3D	1S/C28H30ClN5O/c1-18-9-11-23(12-10-18)33-14-13-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-7-5-6-8-26(22)29/h5-12,16,19H,13-15,17H2,1-4H3/p+1/t19-/m1/s1
AuxInfo	1/5/N:24,27,25,26,1,2,3,8,4,5,6,7,21,20,28,13,22,9,23,16,18,10,11,15,14,12,17,19,35,30,29,32,31,33,34/E:(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;d13;;d15;s14;s15;s14;;s20;;s22;s9;s16;s18;s23;s10s15;s16d17;s13;s11s20s23;s19s21s22;s17d18s30;d19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:-3.4701,.9847,0;-3.4788,1.9847,0;-2.6025,.4873,0;8.9583,-4.4226,0;9.3191,-2.7255,0;7.9751,-4.2135,0;8.3359,-2.5164,0;-2.6112,2.4924,0;9.6253,-3.6775,0;-1.735,.995,0;7.6589,-3.2594,0;-1.7349,2.0001,0;3.2858,-.5036,0;2.6938,-1.3184,0;;0,-1.0058,0;1.736,-1.0071,0;.868,.5079,0;3.0028,-2.2695,0;5.6311,-1.9415,0;4.648,-1.7325,0;4.2872,-3.4293,0;5.2704,-3.6384,0;10.6035,-3.8854,0;-.8653,-1.507,0;.868,1.5079,0;6.1163,-4.1716,0;-.8675,.4975,0;.868,-1.5037,0;2.6938,.311,0;5.9472,-2.8955,0;3.9809,-2.4774,0;1.736,0,0;2.3336,-3.0126,0;-.8718,2.5052,0;-3.9016,.7322,0;-3.9136,2.2315,0;-2.6003,-.0127,0;9.1135,-4.8979,0;9.6543,-2.3544,0;7.6416,-4.5861,0;8.1828,-2.0405,0;-2.6157,2.9924,0;3.7858,-.5036,0;5.6477,-1.4418,0;6.126,-1.87,0;4.2235,-1.4683,0;4.8349,-1.2687,0;4.2693,-3.929,0;3.792,-3.498,0;5.0822,-4.1016,0;10.7075,-3.3964,0;10.4995,-4.3745,0;11.0926,-3.9894,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.368,1.5079,0;.368,1.5079,0;.868,2.0079,0;6.383,-3.7486,0;5.8497,-4.5946,0;6.5393,-4.4382,0;-.6187,.9312,0;-1.1162,.0637,0;2.8483,.7865,0;
Duplicates	CHEMBL5199847_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199847_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199847_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199847_s0_t1.sdf