CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197141_p0_t0 (2539992)

Formula C₂₄H₂₆N₆O₄

MW 462.51

InChIKey HAWXSNSFPUAFSC-DEWOEURANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.2773

PSA 122.47

MR 128.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.81869

PM7_Total_Energy_ev -5594.87135

PM7_Electronic_Energy_ev -45631.06355

PM7_Dipole_Debye 1.54292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 492.12

PM7_COSMO_Volue_cubic_ang 545.29

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.807004784688995

OPENEYE_Name methyl (~{E})-3-[4-[[4-[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]-1-piperidyl]methyl]phenyl]prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC)CN2CCC(CC2)NC(=O)c3cnc(nc3O)n4cccn4

Canonical_SMILES COC(=O)/C=C/c1ccc(cc1)CN1CC[C@H](CC1)NC(=O)c1cnc(nc1O)n1cccn1

InChI 1/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/f/h27,33H

InChI_3D 1S/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/b8-7+

AuxInfo 1/1/N:23,5,1,2,3,4,14,15,18,19,6,8,20,21,7,24,9,11,22,10,17,16,12,13,25,26,30,27,29,28,32,31,33,34/E:(3,4)(5,6)(9,10)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;;s18;s19;s18s19;;s11;s7d13;d6;d12s13;s8s13s26;s20s21s24;s16s22;d16;d17;s12;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s30;s33;/rC:-7.8904,1.2974,0;-8.1876,-.4119,0;-6.9,1.1252,0;-7.1973,-.5842,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-8.5292,.528,0;;-6.5485,.1835,0;.8674,-.4976,0;1.7348,1.0051,0;-9.5144,.6993,0;-10.1554,-.0683,0;-.8653,-.5012,0;-11.1406,.1031,0;-3.2362,-1.273,0;-2.9389,.4363,0;-4.2265,-1.1008,0;-3.9292,.6085,0;-2.5974,-.5036,0;-12.7668,-.4931,0;-5.5633,.0122,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-4.5781,-.1591,0;-1.732,-.0024,0;-.864,-1.5012,0;-11.4848,1.042,0;.8674,-1.4976,0;-11.7816,-.6645,0;-8.0632,1.7666,0;-8.5087,-.7953,0;-6.5807,1.5099,0;-7.0266,-1.0541,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-9.6865,1.1687,0;-9.9832,-.5377,0;-2.8021,-1.5212,0;-3.4056,-1.7434,0;-2.9396,.9363,0;-2.4465,.5233,0;-4.2243,-1.6008,0;-4.7183,-1.1907,0;-4.3618,.8592,0;-3.7584,1.0785,0;-2.2747,-.8855,0;-12.8524,-.9857,0;-12.6811,-.0005,0;-13.2594,-.4075,0;-5.4776,.5048,0;-5.6489,-.4804,0;-1.7327,.4976,0;1.3004,-1.7476,0;

Duplicates CHEMBL5197141_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t0.sdf

Formula	C₂₄H₂₆N₆O₄
MW	462.51
InChIKey	HAWXSNSFPUAFSC-DEWOEURANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.2773
PSA	122.47
MR	128.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.81869
PM7_Total_Energy_ev	-5594.87135
PM7_Electronic_Energy_ev	-45631.06355
PM7_Dipole_Debye	1.54292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	492.12
PM7_COSMO_Volue_cubic_ang	545.29
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.807004784688995
OPENEYE_Name	methyl (~{E})-3-[4-[[4-[(4-hydroxy-2-pyrazol-1-yl-pyrimidine-5-carbonyl)amino]-1-piperidyl]methyl]phenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC)CN2CCC(CC2)NC(=O)c3cnc(nc3O)n4cccn4
Canonical_SMILES	COC(=O)/C=C/c1ccc(cc1)CN1CC[C@H](CC1)NC(=O)c1cnc(nc1O)n1cccn1
InChI	1/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/f/h27,33H
InChI_3D	1S/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/b8-7+
AuxInfo	1/1/N:23,5,1,2,3,4,14,15,18,19,6,8,20,21,7,24,9,11,22,10,17,16,12,13,25,26,30,27,29,28,32,31,33,34/E:(3,4)(5,6)(9,10)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;;s18;s19;s18s19;;s11;s7d13;d6;d12s13;s8s13s26;s20s21s24;s16s22;d16;d17;s12;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s30;s33;/rC:-7.8904,1.2974,0;-8.1876,-.4119,0;-6.9,1.1252,0;-7.1973,-.5842,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-8.5292,.528,0;;-6.5485,.1835,0;.8674,-.4976,0;1.7348,1.0051,0;-9.5144,.6993,0;-10.1554,-.0683,0;-.8653,-.5012,0;-11.1406,.1031,0;-3.2362,-1.273,0;-2.9389,.4363,0;-4.2265,-1.1008,0;-3.9292,.6085,0;-2.5974,-.5036,0;-12.7668,-.4931,0;-5.5633,.0122,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-4.5781,-.1591,0;-1.732,-.0024,0;-.864,-1.5012,0;-11.4848,1.042,0;.8674,-1.4976,0;-11.7816,-.6645,0;-8.0632,1.7666,0;-8.5087,-.7953,0;-6.5807,1.5099,0;-7.0266,-1.0541,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-9.6865,1.1687,0;-9.9832,-.5377,0;-2.8021,-1.5212,0;-3.4056,-1.7434,0;-2.9396,.9363,0;-2.4465,.5233,0;-4.2243,-1.6008,0;-4.7183,-1.1907,0;-4.3618,.8592,0;-3.7584,1.0785,0;-2.2747,-.8855,0;-12.8524,-.9857,0;-12.6811,-.0005,0;-13.2594,-.4075,0;-5.4776,.5048,0;-5.6489,-.4804,0;-1.7327,.4976,0;1.3004,-1.7476,0;
Duplicates	CHEMBL5197141_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t0.sdf