CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187234_p7 (2529130)

Formula C₂₁H₃₀ClN₆O₂

MW 433.96

InChIKey CNNLRRJLSPREJX-WYDCRORCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.7749

PSA 99.92

MR 123.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.37125

PM7_Total_Energy_ev -4952.3461

PM7_Electronic_Energy_ev -44639.80447

PM7_Dipole_Debye 24.46993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 425.27

PM7_COSMO_Volue_cubic_ang 506.15

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 6.771

PM7_Global_Hardness_ev 3.3855

PM7_Global_Softness_ev 0.29537734455767245

PM7_Chemical_Potential_ev -7.1075

PM7_Electronigativity_ev 7.1075

PM7_Back_Donation_Energy_ev -0.846375

PM7_Electrophilicity_ev 7.460723120661645

OPENEYE_Name [(3~{S},4~{S})-8-[1-[3-chloro-2-(ethylamino)-4-pyridyl]-2-methyl-6-oxo-pyrimidin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium

SMILES c1cnc(c(c1n2c(=O)cc(nc2C)N3CCC4(CC3)COC(C4[NH3+])C)Cl)NCC

Canonical_SMILES CCNc1nccc(c1Cl)n1c(C)nc(cc1=O)N1CCC2(CC1)CO[C@H]([C@H]2[NH3+])C

InChI 1/C21H29ClN6O2/c1-4-24-20-18(22)15(5-8-25-20)28-14(3)26-16(11-17(28)29)27-9-6-21(7-10-27)12-30-13(2)19(21)23/h5,8,11,13,19H,4,6-7,9-10,12,23H2,1-3H3,(H,24,25)/p+1/fC21H30ClN6O2/h23-24H/q+1

InChI_3D 1S/C21H29ClN6O2/c1-4-24-20-18(22)15(5-8-25-20)28-14(3)26-16(11-17(28)29)27-9-6-21(7-10-27)12-30-13(2)19(21)23/h5,8,11,13,19H,4,6-7,9-10,12,23H2,1-3H3,(H,24,25)/p+1/t13-,19+/m0/s1

AuxInfo 1/1/N:20,19,18,21,1,10,11,2,12,13,6,14,16,9,3,7,8,4,15,5,17,30,26,27,22,23,25,24,28,29/E:(6,7)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;d6;s6;;;;s10;s11;;;s15;s10s11s14s15;s9;s16;;s20;s2d5;s7d9;s3s8s9;s7s12s13;s15;s5s21;d8;s14s16;s4;s1;s2;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s26;s27;s26;/rC:-4.5065,-.8738,0;-5.5117,-.8752,0;-4.0102,-.0056,0;-4.5089,.8612,0;-5.5141,.8598,0;-1.4988,.8653,0;-1,-.0014,0;-2.5039,.8639,0;-2.5015,-.8709,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-3.37,-2.3902,0;5.3113,.3331,0;-5.3841,4.1072,0;-5.8854,3.242,0;-6.0206,-.0084,0;-1.4964,-.8695,0;-3.0102,-.0042,0;;3.3126,2.4166,0;-6.3867,2.3767,0;-3.0026,1.7307,0;3.575,-.5016,0;-4.0089,1.7272,0;-4.2553,-1.3061,0;-5.7598,-1.3093,0;-1.2488,1.2983,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-3.8041,-2.142,0;-2.9359,-2.6383,0;-3.6181,-2.8243,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-4.9514,3.8565,0;-5.8167,4.3579,0;-5.1334,4.5398,0;-6.318,3.4926,0;-5.4528,2.9913,0;3.7704,2.2155,0;2.8548,2.6177,0;-6.8867,2.3775,0;3.5137,2.8744,0;

Duplicates CHEMBL5187234_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187234_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187234_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187234_p7.sdf

Formula	C₂₁H₃₀ClN₆O₂
MW	433.96
InChIKey	CNNLRRJLSPREJX-WYDCRORCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.7749
PSA	99.92
MR	123.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.37125
PM7_Total_Energy_ev	-4952.3461
PM7_Electronic_Energy_ev	-44639.80447
PM7_Dipole_Debye	24.46993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	425.27
PM7_COSMO_Volue_cubic_ang	506.15
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	6.771
PM7_Global_Hardness_ev	3.3855
PM7_Global_Softness_ev	0.29537734455767245
PM7_Chemical_Potential_ev	-7.1075
PM7_Electronigativity_ev	7.1075
PM7_Back_Donation_Energy_ev	-0.846375
PM7_Electrophilicity_ev	7.460723120661645
OPENEYE_Name	[(3~{S},4~{S})-8-[1-[3-chloro-2-(ethylamino)-4-pyridyl]-2-methyl-6-oxo-pyrimidin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium
SMILES	c1cnc(c(c1n2c(=O)cc(nc2C)N3CCC4(CC3)COC(C4[NH3+])C)Cl)NCC
Canonical_SMILES	CCNc1nccc(c1Cl)n1c(C)nc(cc1=O)N1CCC2(CC1)CO[C@H]([C@H]2[NH3+])C
InChI	1/C21H29ClN6O2/c1-4-24-20-18(22)15(5-8-25-20)28-14(3)26-16(11-17(28)29)27-9-6-21(7-10-27)12-30-13(2)19(21)23/h5,8,11,13,19H,4,6-7,9-10,12,23H2,1-3H3,(H,24,25)/p+1/fC21H30ClN6O2/h23-24H/q+1
InChI_3D	1S/C21H29ClN6O2/c1-4-24-20-18(22)15(5-8-25-20)28-14(3)26-16(11-17(28)29)27-9-6-21(7-10-27)12-30-13(2)19(21)23/h5,8,11,13,19H,4,6-7,9-10,12,23H2,1-3H3,(H,24,25)/p+1/t13-,19+/m0/s1
AuxInfo	1/1/N:20,19,18,21,1,10,11,2,12,13,6,14,16,9,3,7,8,4,15,5,17,30,26,27,22,23,25,24,28,29/E:(6,7)(9,10)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;d6;s6;;;;s10;s11;;;s15;s10s11s14s15;s9;s16;;s20;s2d5;s7d9;s3s8s9;s7s12s13;s15;s5s21;d8;s14s16;s4;s1;s2;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s26;s27;s26;/rC:-4.5065,-.8738,0;-5.5117,-.8752,0;-4.0102,-.0056,0;-4.5089,.8612,0;-5.5141,.8598,0;-1.4988,.8653,0;-1,-.0014,0;-2.5039,.8639,0;-2.5015,-.8709,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-3.37,-2.3902,0;5.3113,.3331,0;-5.3841,4.1072,0;-5.8854,3.242,0;-6.0206,-.0084,0;-1.4964,-.8695,0;-3.0102,-.0042,0;;3.3126,2.4166,0;-6.3867,2.3767,0;-3.0026,1.7307,0;3.575,-.5016,0;-4.0089,1.7272,0;-4.2553,-1.3061,0;-5.7598,-1.3093,0;-1.2488,1.2983,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-3.8041,-2.142,0;-2.9359,-2.6383,0;-3.6181,-2.8243,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-4.9514,3.8565,0;-5.8167,4.3579,0;-5.1334,4.5398,0;-6.318,3.4926,0;-5.4528,2.9913,0;3.7704,2.2155,0;2.8548,2.6177,0;-6.8867,2.3775,0;3.5137,2.8744,0;
Duplicates	CHEMBL5187234_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187234_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187234_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187234_p7.sdf