CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194084_s0_p7 (2536655)

Formula C₂₃H₂₉N₆O₃

MW 437.52

InChIKey WQKNYNQMKMTPCP-XDKWAEQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.5172

PSA 122.47

MR 128.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.19439

PM7_Total_Energy_ev -5213.43209

PM7_Electronic_Energy_ev -51739.97937

PM7_Dipole_Debye 9.40942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.952

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 391.37

PM7_COSMO_Volue_cubic_ang 529.29

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 11.952

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -8.075

PM7_Electronigativity_ev 8.075

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 8.409288754191385

OPENEYE_Name [1-[[2-[[(4~{S})-chroman-4-yl]carbamoyl]pyrimidin-4-yl]methyl]-4,4-diethyl-6-oxo-hexahydropyrimidin-2-ylidene]ammonium

SMILES c1ccc2c(c1)C(CCO2)NC(=O)c3nccc(n3)CN4C(=O)CC(NC4=[NH2+])(CC)CC

Canonical_SMILES CCC1(CC)NC(=[NH2])N(C(=O)C1)Cc1ccnc(n1)C(=O)N[C@H]1CCOc2c1cccc2

InChI 1/C23H28N6O3/c1-3-23(4-2)13-19(30)29(22(24)28-23)14-15-9-11-25-20(26-15)21(31)27-17-10-12-32-18-8-6-5-7-16(17)18/h5-9,11,17H,3-4,10,12-14H2,1-2H3,(H2,24,28)(H,27,31)/p+1/fC23H29N6O3/h27-28H,24H2/q+1

InChI_3D 1S/C23H29N6O3/c1-3-23(4-2)13-19(30)29(22(24)28-23)14-15-9-11-25-20(26-15)21(31)27-17-10-12-32-18-8-6-5-7-16(17)18/h5-9,11,17,28H,3-4,10,12-14,24H2,1-2H3,(H,27,31)/t17-/m0/s1

AuxInfo 1/1/N:19,20,22,23,1,2,3,4,5,15,6,16,14,21,9,7,17,8,11,10,13,12,18,26,24,25,29,27,28,30,31,32/E:(1,2)(3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;;;s10;s11;;s15;s7s15;s14;;;s9;s18s19;s18s20;s6d10;d9s10;d12;s12s18;s11s12s21;s13s17;d11;d13;s8s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s29;s26;/rC:6.7384,2.94,0;7.0881,3.883,0;5.7515,2.7751,0;6.4509,4.6612,0;;0,1.0051,0;5.1103,3.5425,0;5.4591,4.4871,0;.8674,-.4976,0;1.7348,1.0051,0;0,-3.0051,0;1.7348,-3.0051,0;2.6023,1.5026,0;0,-4.0102,0;3.478,4.1454,0;3.8269,5.09,0;4.1232,3.3732,0;.8674,-4.5078,0;2.1516,-6.0411,0;-.8983,-6.6161,0;.8674,-1.4976,0;1.5095,-5.2744,0;-.2562,-5.8494,0;.8674,1.5126,0;1.7348,0,0;2.6023,-2.5076,0;1.7348,-4.0102,0;.8674,-2.4976,0;2.6052,2.5026,0;-.8675,-2.5076,0;3.4668,1.0001,0;4.8211,5.2625,0;7.0569,2.5546,0;7.5813,3.9653,0;5.5778,2.3062,0;6.625,5.1299,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1701,-4.4804,0;-.4925,-3.9238,0;3.0459,4.397,0;3.1554,3.7633,0;3.8286,5.59,0;3.3348,5.1788,0;4.2925,2.9027,0;2.5349,-5.72,0;1.7682,-6.3621,0;2.4726,-6.4244,0;-1.2816,-6.295,0;-.515,-6.9371,0;-1.2194,-6.9994,0;1.3674,-1.4976,0;.3674,-1.4976,0;1.8928,-4.9534,0;1.1262,-5.5955,0;-.6396,-5.5284,0;.1271,-6.1705,0;2.6037,-2.0076,0;2.1675,-4.2608,0;2.1729,2.7538,0;3.0346,-2.7589,0;

Duplicates CHEMBL5194084_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194084_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194084_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194084_s0_p7.sdf

Formula	C₂₃H₂₉N₆O₃
MW	437.52
InChIKey	WQKNYNQMKMTPCP-XDKWAEQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.5172
PSA	122.47
MR	128.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.19439
PM7_Total_Energy_ev	-5213.43209
PM7_Electronic_Energy_ev	-51739.97937
PM7_Dipole_Debye	9.40942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.952
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	391.37
PM7_COSMO_Volue_cubic_ang	529.29
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	11.952
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-8.075
PM7_Electronigativity_ev	8.075
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	8.409288754191385
OPENEYE_Name	[1-[[2-[[(4~{S})-chroman-4-yl]carbamoyl]pyrimidin-4-yl]methyl]-4,4-diethyl-6-oxo-hexahydropyrimidin-2-ylidene]ammonium
SMILES	c1ccc2c(c1)C(CCO2)NC(=O)c3nccc(n3)CN4C(=O)CC(NC4=[NH2+])(CC)CC
Canonical_SMILES	CCC1(CC)NC(=[NH2])N(C(=O)C1)Cc1ccnc(n1)C(=O)N[C@H]1CCOc2c1cccc2
InChI	1/C23H28N6O3/c1-3-23(4-2)13-19(30)29(22(24)28-23)14-15-9-11-25-20(26-15)21(31)27-17-10-12-32-18-8-6-5-7-16(17)18/h5-9,11,17H,3-4,10,12-14H2,1-2H3,(H2,24,28)(H,27,31)/p+1/fC23H29N6O3/h27-28H,24H2/q+1
InChI_3D	1S/C23H29N6O3/c1-3-23(4-2)13-19(30)29(22(24)28-23)14-15-9-11-25-20(26-15)21(31)27-17-10-12-32-18-8-6-5-7-16(17)18/h5-9,11,17,28H,3-4,10,12-14,24H2,1-2H3,(H,27,31)/t17-/m0/s1
AuxInfo	1/1/N:19,20,22,23,1,2,3,4,5,15,6,16,14,21,9,7,17,8,11,10,13,12,18,26,24,25,29,27,28,30,31,32/E:(1,2)(3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;;;s10;s11;;s15;s7s15;s14;;;s9;s18s19;s18s20;s6d10;d9s10;d12;s12s18;s11s12s21;s13s17;d11;d13;s8s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s29;s26;/rC:6.7384,2.94,0;7.0881,3.883,0;5.7515,2.7751,0;6.4509,4.6612,0;;0,1.0051,0;5.1103,3.5425,0;5.4591,4.4871,0;.8674,-.4976,0;1.7348,1.0051,0;0,-3.0051,0;1.7348,-3.0051,0;2.6023,1.5026,0;0,-4.0102,0;3.478,4.1454,0;3.8269,5.09,0;4.1232,3.3732,0;.8674,-4.5078,0;2.1516,-6.0411,0;-.8983,-6.6161,0;.8674,-1.4976,0;1.5095,-5.2744,0;-.2562,-5.8494,0;.8674,1.5126,0;1.7348,0,0;2.6023,-2.5076,0;1.7348,-4.0102,0;.8674,-2.4976,0;2.6052,2.5026,0;-.8675,-2.5076,0;3.4668,1.0001,0;4.8211,5.2625,0;7.0569,2.5546,0;7.5813,3.9653,0;5.5778,2.3062,0;6.625,5.1299,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1701,-4.4804,0;-.4925,-3.9238,0;3.0459,4.397,0;3.1554,3.7633,0;3.8286,5.59,0;3.3348,5.1788,0;4.2925,2.9027,0;2.5349,-5.72,0;1.7682,-6.3621,0;2.4726,-6.4244,0;-1.2816,-6.295,0;-.515,-6.9371,0;-1.2194,-6.9994,0;1.3674,-1.4976,0;.3674,-1.4976,0;1.8928,-4.9534,0;1.1262,-5.5955,0;-.6396,-5.5284,0;.1271,-6.1705,0;2.6037,-2.0076,0;2.1675,-4.2608,0;2.1729,2.7538,0;3.0346,-2.7589,0;
Duplicates	CHEMBL5194084_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194084_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194084_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194084_s0_p7.sdf