CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191087_s0_p7 (2533368)

Formula C₂₄H₂₇ClN₅O₂

MW 452.96

InChIKey MXEPQNFYKJAJJX-INSKLPSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 4.3878

PSA 74.95

MR 134.484

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.1451

PM7_Total_Energy_ev -5092.96562

PM7_Electronic_Energy_ev -46326.92537

PM7_Dipole_Debye 25.38757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.223

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 454.06

PM7_COSMO_Volue_cubic_ang 527.63

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 10.223

PM7_Energy_Gap_ev 6.435

PM7_Global_Hardness_ev 3.2175

PM7_Global_Softness_ev 0.3108003108003108

PM7_Chemical_Potential_ev -7.0055

PM7_Electronigativity_ev 7.0055

PM7_Back_Donation_Energy_ev -0.804375

PM7_Electrophilicity_ev 7.626578127428127

OPENEYE_Name [(3~{S})-1-[5-chloro-2-[[(2~{S})-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]amino]pyrimidin-4-yl]indolin-3-yl]methanol

SMILES c1ccc2c(c1)C(CN2c3c(cnc(n3)Nc4cc5c(cc4OC)CC[NH+](C5)C)Cl)CO

Canonical_SMILES OC[C@@H]1CN(c2c1cccc2)c1nc(ncc1Cl)Nc1cc2C[N@@H+](C)CCc2cc1OC

InChI 1/C24H26ClN5O2/c1-29-8-7-15-10-22(32-2)20(9-16(15)12-29)27-24-26-11-19(25)23(28-24)30-13-17(14-31)18-5-3-4-6-21(18)30/h3-6,9-11,17,31H,7-8,12-14H2,1-2H3,(H,26,27,28)/p+1/fC24H27ClN5O2/h27,29H/q+1

InChI_3D 1S/C24H26ClN5O2/c1-29-8-7-15-10-22(32-2)20(9-16(15)12-29)27-24-26-11-19(25)23(28-24)30-13-17(14-31)18-5-3-4-6-21(18)30/h3-6,9-11,17,31H,7-8,12-14H2,1-2H3,(H,26,27,28)/p+1/t17-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,17,19,5,6,7,18,20,24,10,9,21,8,14,12,11,13,15,16,32,25,29,26,28,27,30,31/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;d6s9;d4s8;s5;s6d12;d7;s14;;s10;s9;s17;;s8s20;;;s21;s7d16;d15s16;s11s15s20;s18s19s22;s12s16;s24;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s28;/rC:-5.494,3.6579,0;-4.8167,2.9144,0;-5.1877,4.6105,0;-3.8329,3.1235,0;.8707,1.5185,0;.8707,-.4993,0;-.0119,4.0138,0;-4.2116,4.828,0;1.7414,1.0089,0;1.7371,0,0;-3.5334,4.0836,0;0,1.0089,0;;-.8852,4.5112,0;-1.7469,4.0038,0;-.8705,2.5063,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-2.7269,5.4995,0;-3.7132,5.7032,0;5.2067,.6889,0;-.8638,-1.5013,0;-5.3161,6.4055,0;-.0002,3.0089,0;-1.7438,3.0038,0;-2.6159,4.4987,0;3.4848,1.0014,0;-.8675,1.5063,0;-6.232,6.8068,0;-.8653,-.5013,0;-.8925,5.5112,0;-5.9826,3.5518,0;-4.9698,2.4385,0;-5.5246,4.9799,0;-3.4962,2.7539,0;.8707,2.0185,0;.8712,-.9993,0;.4189,4.2675,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-2.2269,5.5024,0;-2.6775,5.9971,0;-3.5615,6.1796,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-5.1155,6.8634,0;-5.5168,5.9475,0;-1.2998,1.2551,0;-6.2873,7.3037,0;3.6585,1.4703,0;

Duplicates CHEMBL5191087_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191087_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191087_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191087_s0_p7.sdf

Formula	C₂₄H₂₇ClN₅O₂
MW	452.96
InChIKey	MXEPQNFYKJAJJX-INSKLPSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	4.3878
PSA	74.95
MR	134.484
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.1451
PM7_Total_Energy_ev	-5092.96562
PM7_Electronic_Energy_ev	-46326.92537
PM7_Dipole_Debye	25.38757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.223
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	454.06
PM7_COSMO_Volue_cubic_ang	527.63
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	10.223
PM7_Energy_Gap_ev	6.435
PM7_Global_Hardness_ev	3.2175
PM7_Global_Softness_ev	0.3108003108003108
PM7_Chemical_Potential_ev	-7.0055
PM7_Electronigativity_ev	7.0055
PM7_Back_Donation_Energy_ev	-0.804375
PM7_Electrophilicity_ev	7.626578127428127
OPENEYE_Name	[(3~{S})-1-[5-chloro-2-[[(2~{S})-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]amino]pyrimidin-4-yl]indolin-3-yl]methanol
SMILES	c1ccc2c(c1)C(CN2c3c(cnc(n3)Nc4cc5c(cc4OC)CC[NH+](C5)C)Cl)CO
Canonical_SMILES	OC[C@@H]1CN(c2c1cccc2)c1nc(ncc1Cl)Nc1cc2C[N@@H+](C)CCc2cc1OC
InChI	1/C24H26ClN5O2/c1-29-8-7-15-10-22(32-2)20(9-16(15)12-29)27-24-26-11-19(25)23(28-24)30-13-17(14-31)18-5-3-4-6-21(18)30/h3-6,9-11,17,31H,7-8,12-14H2,1-2H3,(H,26,27,28)/p+1/fC24H27ClN5O2/h27,29H/q+1
InChI_3D	1S/C24H26ClN5O2/c1-29-8-7-15-10-22(32-2)20(9-16(15)12-29)27-24-26-11-19(25)23(28-24)30-13-17(14-31)18-5-3-4-6-21(18)30/h3-6,9-11,17,31H,7-8,12-14H2,1-2H3,(H,26,27,28)/p+1/t17-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,17,19,5,6,7,18,20,24,10,9,21,8,14,12,11,13,15,16,32,25,29,26,28,27,30,31/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;d6s9;d4s8;s5;s6d12;d7;s14;;s10;s9;s17;;s8s20;;;s21;s7d16;d15s16;s11s15s20;s18s19s22;s12s16;s24;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s28;/rC:-5.494,3.6579,0;-4.8167,2.9144,0;-5.1877,4.6105,0;-3.8329,3.1235,0;.8707,1.5185,0;.8707,-.4993,0;-.0119,4.0138,0;-4.2116,4.828,0;1.7414,1.0089,0;1.7371,0,0;-3.5334,4.0836,0;0,1.0089,0;;-.8852,4.5112,0;-1.7469,4.0038,0;-.8705,2.5063,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-2.7269,5.4995,0;-3.7132,5.7032,0;5.2067,.6889,0;-.8638,-1.5013,0;-5.3161,6.4055,0;-.0002,3.0089,0;-1.7438,3.0038,0;-2.6159,4.4987,0;3.4848,1.0014,0;-.8675,1.5063,0;-6.232,6.8068,0;-.8653,-.5013,0;-.8925,5.5112,0;-5.9826,3.5518,0;-4.9698,2.4385,0;-5.5246,4.9799,0;-3.4962,2.7539,0;.8707,2.0185,0;.8712,-.9993,0;.4189,4.2675,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-2.2269,5.5024,0;-2.6775,5.9971,0;-3.5615,6.1796,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-5.1155,6.8634,0;-5.5168,5.9475,0;-1.2998,1.2551,0;-6.2873,7.3037,0;3.6585,1.4703,0;
Duplicates	CHEMBL5191087_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191087_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191087_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191087_s0_p7.sdf