CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189708 (2531815)

Formula C₂₆H₂₅N₅O₂

MW 439.52

InChIKey MCWMZZGMISUOPQ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.8058

PSA 92.07

MR 130.917

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.30792

PM7_Total_Energy_ev -5051.39297

PM7_Electronic_Energy_ev -44176.59411

PM7_Dipole_Debye 6.66951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.925

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 463.81

PM7_COSMO_Volue_cubic_ang 525.5

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 7.925

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 2.467540570922469

OPENEYE_Name ~{N}-[1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl]-2-methyl-indol-4-yl]prop-2-enamide

SMILES c1cc(cc(c1)O)CNc2c3c(nc(n2)n4c5cccc(c5cc4C)NC(=O)C=C)CCC3

Canonical_SMILES C=CC(=O)Nc1cccc2c1cc(n2c1nc(NCc2cccc(c2)O)c2c(n1)CCC2)C

InChI 1/C26H25N5O2/c1-3-24(33)28-22-11-6-12-23-20(22)13-16(2)31(23)26-29-21-10-5-9-19(21)25(30-26)27-15-17-7-4-8-18(32)14-17/h3-4,6-8,11-14,32H,1,5,9-10,15H2,2H3,(H,28,33)(H,27,29,30)/f/h27-28H

InChI_3D 1S/C26H25N5O2/c1-3-24(33)28-22-11-6-12-23-20(22)13-16(2)31(23)26-29-21-10-5-9-19(21)25(30-26)27-15-17-7-4-8-18(32)14-17/h3-4,6-8,11-14,32H,1,5,9-10,15H2,2H3,(H,28,33)(H,27,29,30)

AuxInfo 1/1/N:19,25,20,1,24,2,3,6,22,23,5,4,7,8,26,16,11,14,10,9,15,13,12,21,17,18,31,30,27,28,29,33,32/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s7;;s3d8;s4d9;d5s9;d6s8;d10;d7;s10;;;d19;s20;s10;s15;s22s23;s16;s11;s15d18;d17s18;s12s16s18;s13s21;s17s26;d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s30;s31;s33;/rC:-1.2769,3.1441,0;0,1.0058,0;-.2993,3.3549,0;.868,1.5138,0;;-1.9495,3.8911,0;2.6938,-.3125,0;-.6603,5.0521,0;1.736,-.0012,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;.868,-.4978,0;-1.6446,4.8489,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;-.8656,-3.4969,0;.0007,-2.9973,0;.0012,-1.9973,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;.9908,4.5117,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;.8675,-1.4978,0;1.9693,4.7182,0;-.8646,-1.4969,0;-2.3138,5.592,0;-1.4307,2.6684,0;-.4337,1.2545,0;.0353,2.9834,0;.868,2.0138,0;-.4327,-.2506,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;-.8659,-3.9969,0;-1.2985,-3.2467,0;.4336,-3.2476,0;3.671,5.2515,0;4.2826,5.5228,0;5.7053,3.9383,0;5.3699,3.3593,0;5.1651,5.3341,0;5.6122,4.8362,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;.8876,5.0009,0;1.0941,4.0225,0;1.3004,-1.748,0;2.1244,5.1936,0;-2.8029,5.488,0;

Duplicates CHEMBL5189708

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189708.sdf

Formula	C₂₆H₂₅N₅O₂
MW	439.52
InChIKey	MCWMZZGMISUOPQ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.8058
PSA	92.07
MR	130.917
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.30792
PM7_Total_Energy_ev	-5051.39297
PM7_Electronic_Energy_ev	-44176.59411
PM7_Dipole_Debye	6.66951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.925
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	463.81
PM7_COSMO_Volue_cubic_ang	525.5
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	7.925
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	2.467540570922469
OPENEYE_Name	~{N}-[1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl]-2-methyl-indol-4-yl]prop-2-enamide
SMILES	c1cc(cc(c1)O)CNc2c3c(nc(n2)n4c5cccc(c5cc4C)NC(=O)C=C)CCC3
Canonical_SMILES	C=CC(=O)Nc1cccc2c1cc(n2c1nc(NCc2cccc(c2)O)c2c(n1)CCC2)C
InChI	1/C26H25N5O2/c1-3-24(33)28-22-11-6-12-23-20(22)13-16(2)31(23)26-29-21-10-5-9-19(21)25(30-26)27-15-17-7-4-8-18(32)14-17/h3-4,6-8,11-14,32H,1,5,9-10,15H2,2H3,(H,28,33)(H,27,29,30)/f/h27-28H
InChI_3D	1S/C26H25N5O2/c1-3-24(33)28-22-11-6-12-23-20(22)13-16(2)31(23)26-29-21-10-5-9-19(21)25(30-26)27-15-17-7-4-8-18(32)14-17/h3-4,6-8,11-14,32H,1,5,9-10,15H2,2H3,(H,28,33)(H,27,29,30)
AuxInfo	1/1/N:19,25,20,1,24,2,3,6,22,23,5,4,7,8,26,16,11,14,10,9,15,13,12,21,17,18,31,30,27,28,29,33,32/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s7;;s3d8;s4d9;d5s9;d6s8;d10;d7;s10;;;d19;s20;s10;s15;s22s23;s16;s11;s15d18;d17s18;s12s16s18;s13s21;s17s26;d21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s30;s31;s33;/rC:-1.2769,3.1441,0;0,1.0058,0;-.2993,3.3549,0;.868,1.5138,0;;-1.9495,3.8911,0;2.6938,-.3125,0;-.6603,5.0521,0;1.736,-.0012,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;.868,-.4978,0;-1.6446,4.8489,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;-.8656,-3.4969,0;.0007,-2.9973,0;.0012,-1.9973,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;.9908,4.5117,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;.8675,-1.4978,0;1.9693,4.7182,0;-.8646,-1.4969,0;-2.3138,5.592,0;-1.4307,2.6684,0;-.4337,1.2545,0;.0353,2.9834,0;.868,2.0138,0;-.4327,-.2506,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;-.8659,-3.9969,0;-1.2985,-3.2467,0;.4336,-3.2476,0;3.671,5.2515,0;4.2826,5.5228,0;5.7053,3.9383,0;5.3699,3.3593,0;5.1651,5.3341,0;5.6122,4.8362,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;.8876,5.0009,0;1.0941,4.0225,0;1.3004,-1.748,0;2.1244,5.1936,0;-2.8029,5.488,0;
Duplicates	CHEMBL5189708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189708.sdf