CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192118 (2534484)

Formula C₂₆H₂₇N₅O₃

MW 457.53

InChIKey NPSZXBWNMDIFMX-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.6805

PSA 101.3

MR 131.16

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.31792

PM7_Total_Energy_ev -5372.76877

PM7_Electronic_Energy_ev -47447.47267

PM7_Dipole_Debye 5.90935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 478.46

PM7_COSMO_Volue_cubic_ang 541.57

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.632348351152905

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

SMILES c1cc(c2cc(n(c2c1)c3nc4c(c(n3)NCc5cccc(c5)O)CCC4)C)C(=O)NOCC

Canonical_SMILES CCONC(=O)c1cccc2c1cc(n2c1nc(NCc2cccc(c2)O)c2c(n1)CCC2)C

InChI 1/C26H27N5O3/c1-3-34-30-25(33)19-9-6-12-23-21(19)13-16(2)31(23)26-28-22-11-5-10-20(22)24(29-26)27-15-17-7-4-8-18(32)14-17/h4,6-9,12-14,32H,3,5,10-11,15H2,1-2H3,(H,30,33)(H,27,28,29)/f/h27,30H

InChI_3D 1S/C26H27N5O3/c1-3-34-30-25(33)19-9-6-12-23-21(19)13-16(2)31(23)26-28-22-11-5-10-20(22)24(29-26)27-15-17-7-4-8-18(32)14-17/h4,6-9,12-14,32H,3,5,10-11,15H2,1-2H3,(H,30,33)(H,27,28,29)

AuxInfo 1/1/N:24,23,26,2,22,1,4,6,3,20,21,5,7,8,25,16,12,14,10,11,9,15,13,17,19,18,30,27,28,31,29,33,32,34/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s7;s3d9;;s4d8;d5s9;d6s8;d11;d7;s11;;s10;s11;s15;s20s21;s16;;s12;s24;s15d18;d17s18;s13s16s18;s17s25;s19;d19;s14;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s33;/rC:0,1.0058,0;-1.2769,3.1441,0;;-.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;.868,-.4978,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;-1.6446,4.8489,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;.8675,-1.4978,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;-2.5971,-2.496,0;.9908,4.5117,0;-1.7309,-1.9964,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;1.9693,4.7182,0;.0012,-1.9973,0;1.7332,-1.9983,0;-2.3138,5.592,0;-.8646,-1.4969,0;-.4337,1.2545,0;-1.4307,2.6684,0;-.4327,-.2506,0;.0353,2.9834,0;.868,2.0138,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-2.3474,-2.9291,0;-2.8469,-2.0629,0;-3.0303,-2.7458,0;.8876,5.0009,0;1.0941,4.0225,0;-1.9806,-1.5633,0;-1.4811,-2.4296,0;2.1244,5.1936,0;.0009,-2.4973,0;-2.8029,5.488,0;

Duplicates CHEMBL5192118

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192118.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192118.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192118.sdf

Formula	C₂₆H₂₇N₅O₃
MW	457.53
InChIKey	NPSZXBWNMDIFMX-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.6805
PSA	101.3
MR	131.16
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.31792
PM7_Total_Energy_ev	-5372.76877
PM7_Electronic_Energy_ev	-47447.47267
PM7_Dipole_Debye	5.90935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	478.46
PM7_COSMO_Volue_cubic_ang	541.57
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.632348351152905
OPENEYE_Name	~{N}-ethoxy-1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl]-2-methyl-indole-4-carboxamide
SMILES	c1cc(c2cc(n(c2c1)c3nc4c(c(n3)NCc5cccc(c5)O)CCC4)C)C(=O)NOCC
Canonical_SMILES	CCONC(=O)c1cccc2c1cc(n2c1nc(NCc2cccc(c2)O)c2c(n1)CCC2)C
InChI	1/C26H27N5O3/c1-3-34-30-25(33)19-9-6-12-23-21(19)13-16(2)31(23)26-28-22-11-5-10-20(22)24(29-26)27-15-17-7-4-8-18(32)14-17/h4,6-9,12-14,32H,3,5,10-11,15H2,1-2H3,(H,30,33)(H,27,28,29)/f/h27,30H
InChI_3D	1S/C26H27N5O3/c1-3-34-30-25(33)19-9-6-12-23-21(19)13-16(2)31(23)26-28-22-11-5-10-20(22)24(29-26)27-15-17-7-4-8-18(32)14-17/h4,6-9,12-14,32H,3,5,10-11,15H2,1-2H3,(H,30,33)(H,27,28,29)
AuxInfo	1/1/N:24,23,26,2,22,1,4,6,3,20,21,5,7,8,25,16,12,14,10,11,9,15,13,17,19,18,30,27,28,31,29,33,32,34/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s7;s3d9;;s4d8;d5s9;d6s8;d11;d7;s11;;s10;s11;s15;s20s21;s16;;s12;s24;s15d18;d17s18;s13s16s18;s17s25;s19;d19;s14;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s33;/rC:0,1.0058,0;-1.2769,3.1441,0;;-.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;.868,-.4978,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;-1.6446,4.8489,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;.8675,-1.4978,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;-2.5971,-2.496,0;.9908,4.5117,0;-1.7309,-1.9964,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;1.9693,4.7182,0;.0012,-1.9973,0;1.7332,-1.9983,0;-2.3138,5.592,0;-.8646,-1.4969,0;-.4337,1.2545,0;-1.4307,2.6684,0;-.4327,-.2506,0;.0353,2.9834,0;.868,2.0138,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-2.3474,-2.9291,0;-2.8469,-2.0629,0;-3.0303,-2.7458,0;.8876,5.0009,0;1.0941,4.0225,0;-1.9806,-1.5633,0;-1.4811,-2.4296,0;2.1244,5.1936,0;.0009,-2.4973,0;-2.8029,5.488,0;
Duplicates	CHEMBL5192118
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192118.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192118.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192118.sdf