CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112346_p7 (13522)

Formula C₂₄H₃₁N₆O₃

MW 451.55

InChIKey YTOUFEQLXOWLSL-VXWOLLCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.1772

PSA 98.24

MR 136.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.70631

PM7_Total_Energy_ev -5360.75984

PM7_Electronic_Energy_ev -48270.83582

PM7_Dipole_Debye 31.40673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 475.83

PM7_COSMO_Volue_cubic_ang 550.88

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 6.264

PM7_Global_Hardness_ev 3.132

PM7_Global_Softness_ev 0.31928480204342274

PM7_Chemical_Potential_ev -6.893

PM7_Electronigativity_ev 6.893

PM7_Back_Donation_Energy_ev -0.783

PM7_Electrophilicity_ev 7.5851610791826305

OPENEYE_Name 4-[6-[(1~{S},3~{S})-3-ethylpiperazin-4-ium-1-yl]-3-pyridyl]-~{N}-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

SMILES c1cc(ncc1c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC)N4CC[NH2+]C(C4)CC

Canonical_SMILES CC[C@@H]1[NH2+]CCN(C1)c1ccc(cn1)c1ccnc(n1)Nc1cc(OC)c(c(c1)OC)OC

InChI 1/C24H30N6O3/c1-5-17-15-30(11-10-25-17)22-7-6-16(14-27-22)19-8-9-26-24(29-19)28-18-12-20(31-2)23(33-4)21(13-18)32-3/h6-9,12-14,17,25H,5,10-11,15H2,1-4H3,(H,26,28,29)/p+1/fC24H31N6O3/h25,28H/q+1

InChI_3D 1S/C24H30N6O3/c1-5-17-15-30(11-10-25-17)22-7-6-16(14-27-22)19-8-9-26-24(29-19)28-18-12-20(31-2)23(33-4)21(13-18)32-3/h6-9,12-14,17,25H,5,10-11,15H2,1-4H3,(H,26,28,29)/p+1/t17-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,6,16,17,4,5,7,18,8,19,9,13,10,11,14,12,15,28,26,25,30,27,29,31,32,33/E:(2,3)(12,13)(20,21)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1d7;d4s5;s4;d5;d10s11;s3s8;s2;;;s16;;s18;;;;;s19s20;s7d14;s6d15;d13s15;s16s19;s14s17s18;s9s15;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s30;s28;/rC:;-.8675,.4975,0;2.3776,-1.3797,0;5.8475,1.6176,0;4.1125,1.6151,0;3.2473,-1.8835,0;.8675,1.5027,0;.8675,.4975,0;4.9807,1.1189,0;5.846,2.6228,0;4.1111,2.6203,0;4.9778,3.1293,0;2.3818,-.3797,0;-.8675,1.5027,0;4.1168,-.3824,0;-2.6071,3.5001,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-3.4701,1.9952,0;-6.1815,2.4543,0;7.5781,2.6202,0;3.2384,4.1165,0;5.8417,4.6305,0;-5.1955,2.2873,0;0,2.0104,0;4.1212,-1.3873,0;3.2471,.1214,0;-3.4788,3.0001,0;-1.735,2.0001,0;4.9822,.1189,0;6.7128,3.1215,0;3.2428,3.1165,0;4.9764,4.1293,0;0,-.5,0;-1.3001,.2469,0;1.9438,-1.6285,0;6.2805,1.3676,0;3.6802,1.3639,0;3.2451,-2.3835,0;1.3012,1.7514,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-3.6388,1.5245,0;-6.098,2.9473,0;-6.2649,1.9613,0;-6.6745,2.5378,0;7.3274,2.1876,0;7.8288,3.0528,0;8.0107,2.3695,0;2.7385,4.1143,0;3.7384,4.1187,0;3.2363,4.6165,0;6.0923,4.1979,0;5.5911,5.0632,0;6.2743,4.8811,0;-5.112,2.7803,0;-5.279,1.7944,0;-3.6503,3.4698,0;5.4155,-.1305,0;-3.9708,2.9109,0;

Duplicates CHEMBL112346_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112346_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112346_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112346_p7.sdf

Formula	C₂₄H₃₁N₆O₃
MW	451.55
InChIKey	YTOUFEQLXOWLSL-VXWOLLCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.1772
PSA	98.24
MR	136.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.70631
PM7_Total_Energy_ev	-5360.75984
PM7_Electronic_Energy_ev	-48270.83582
PM7_Dipole_Debye	31.40673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	475.83
PM7_COSMO_Volue_cubic_ang	550.88
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	6.264
PM7_Global_Hardness_ev	3.132
PM7_Global_Softness_ev	0.31928480204342274
PM7_Chemical_Potential_ev	-6.893
PM7_Electronigativity_ev	6.893
PM7_Back_Donation_Energy_ev	-0.783
PM7_Electrophilicity_ev	7.5851610791826305
OPENEYE_Name	4-[6-[(1~{S},3~{S})-3-ethylpiperazin-4-ium-1-yl]-3-pyridyl]-~{N}-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILES	c1cc(ncc1c2ccnc(n2)Nc3cc(c(c(c3)OC)OC)OC)N4CC[NH2+]C(C4)CC
Canonical_SMILES	CC[C@@H]1[NH2+]CCN(C1)c1ccc(cn1)c1ccnc(n1)Nc1cc(OC)c(c(c1)OC)OC
InChI	1/C24H30N6O3/c1-5-17-15-30(11-10-25-17)22-7-6-16(14-27-22)19-8-9-26-24(29-19)28-18-12-20(31-2)23(33-4)21(13-18)32-3/h6-9,12-14,17,25H,5,10-11,15H2,1-4H3,(H,26,28,29)/p+1/fC24H31N6O3/h25,28H/q+1
InChI_3D	1S/C24H30N6O3/c1-5-17-15-30(11-10-25-17)22-7-6-16(14-27-22)19-8-9-26-24(29-19)28-18-12-20(31-2)23(33-4)21(13-18)32-3/h6-9,12-14,17,25H,5,10-11,15H2,1-4H3,(H,26,28,29)/p+1/t17-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,6,16,17,4,5,7,18,8,19,9,13,10,11,14,12,15,28,26,25,30,27,29,31,32,33/E:(2,3)(12,13)(20,21)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1d7;d4s5;s4;d5;d10s11;s3s8;s2;;;s16;;s18;;;;;s19s20;s7d14;s6d15;d13s15;s16s19;s14s17s18;s9s15;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s30;s28;/rC:;-.8675,.4975,0;2.3776,-1.3797,0;5.8475,1.6176,0;4.1125,1.6151,0;3.2473,-1.8835,0;.8675,1.5027,0;.8675,.4975,0;4.9807,1.1189,0;5.846,2.6228,0;4.1111,2.6203,0;4.9778,3.1293,0;2.3818,-.3797,0;-.8675,1.5027,0;4.1168,-.3824,0;-2.6071,3.5001,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-3.4701,1.9952,0;-6.1815,2.4543,0;7.5781,2.6202,0;3.2384,4.1165,0;5.8417,4.6305,0;-5.1955,2.2873,0;0,2.0104,0;4.1212,-1.3873,0;3.2471,.1214,0;-3.4788,3.0001,0;-1.735,2.0001,0;4.9822,.1189,0;6.7128,3.1215,0;3.2428,3.1165,0;4.9764,4.1293,0;0,-.5,0;-1.3001,.2469,0;1.9438,-1.6285,0;6.2805,1.3676,0;3.6802,1.3639,0;3.2451,-2.3835,0;1.3012,1.7514,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-3.6388,1.5245,0;-6.098,2.9473,0;-6.2649,1.9613,0;-6.6745,2.5378,0;7.3274,2.1876,0;7.8288,3.0528,0;8.0107,2.3695,0;2.7385,4.1143,0;3.7384,4.1187,0;3.2363,4.6165,0;6.0923,4.1979,0;5.5911,5.0632,0;6.2743,4.8811,0;-5.112,2.7803,0;-5.279,1.7944,0;-3.6503,3.4698,0;5.4155,-.1305,0;-3.9708,2.9109,0;
Duplicates	CHEMBL112346_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112346_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112346_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112346_p7.sdf