CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199857_p0 (2542852)

Formula C₂₇H₃₈N₆O₃

MW 494.64

InChIKey YIBUFPDRWWKMQF-DUMDQNPKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9036

PSA 116.84

MR 146.659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.17535

PM7_Total_Energy_ev -5832.29514

PM7_Electronic_Energy_ev -54835.24047

PM7_Dipole_Debye 5.13353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 522.73

PM7_COSMO_Volue_cubic_ang 611.52

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.180180226537217

OPENEYE_Name 3-amino-~{N}-(4-hydroxycyclohexyl)-6-[4-[(4-morpholino-1-piperidyl)methyl]phenyl]pyrazine-2-carboxamide

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NC3CCC(CC3)O)N)CN4CCC(CC4)N5CCOCC5

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NC(=O)c1nc(cnc1N)c1ccc(cc1)CN1CC[C@H](CC1)N1CCOCC1

InChI 1/C27H38N6O3/c28-26-25(27(35)30-21-5-7-23(34)8-6-21)31-24(17-29-26)20-3-1-19(2-4-20)18-32-11-9-22(10-12-32)33-13-15-36-16-14-33/h1-4,17,21-23,34H,5-16,18H2,(H2,28,29)(H,30,35)/f/h30H,28H2

InChI_3D 1S/C27H38N6O3/c28-26-25(27(35)30-21-5-7-23(34)8-6-21)31-24(17-29-26)20-3-1-19(2-4-20)18-32-11-9-22(10-12-32)33-13-15-36-16-14-33/h1-4,17,21-23,34H,5-16,18H2,(H2,28,29)(H,30,35)/t21-,23-

AuxInfo 1/1/N:3,4,1,2,12,13,14,15,16,17,18,19,20,21,22,23,5,27,7,6,25,24,26,8,9,10,11,32,28,33,29,31,30,36,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;;s16;s17;;;s20;s21;s16s17;s12s13;s14s15;s7;s5d10;s8d9;s20s21s24;s18s19s27;s10;s11s25;d11;s22s23;s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s32;s32;s33;s36;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;5.0983,-2.5495,0;3.4677,-3.1422,0;5.4418,-3.4942,0;3.8111,-4.0869,0;-6.0796,-2.5188,0;-5.21,-4.0201,0;-5.2098,-2.015,0;-4.3402,-3.5163,0;-6.0278,-5.9274,0;-7.6585,-5.3347,0;-6.3712,-6.8722,0;-8.0019,-6.2794,0;-6.0753,-3.5188,0;4.1131,-2.3783,0;4.7999,-4.2677,0;-3.4703,-2.01,0;.8674,1.5126,0;.8674,-.4976,0;-6.6732,-5.1635,0;-4.3357,-2.5112,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-7.36,-7.053,0;6.3168,-5.1404,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;5.0976,-2.0495,0;5.5907,-2.4624,0;3.0344,-3.3916,0;3.1472,-2.7584,0;5.8744,-3.2435,0;5.7645,-3.8761,0;3.809,-4.5869,0;3.3185,-4.1726,0;-6.5717,-2.6072,0;-6.2517,-2.0493,0;-4.8885,-4.403,0;-5.5316,-4.403,0;-5.5325,-1.633,0;-4.8904,-1.6303,0;-3.8476,-3.4308,0;-4.1695,-3.9863,0;-5.7073,-5.5437,0;-5.5945,-6.1768,0;-8.1508,-5.2476,0;-7.6577,-4.8347,0;-5.8786,-6.9578,0;-6.3691,-7.3722,0;-8.3246,-6.6613,0;-8.4345,-6.0288,0;-6.5679,-3.4331,0;4.2838,-1.9084,0;4.6278,-4.7372,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;6.3176,-5.6404,0;

Duplicates CHEMBL5199857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p0.sdf

Formula	C₂₇H₃₈N₆O₃
MW	494.64
InChIKey	YIBUFPDRWWKMQF-DUMDQNPKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9036
PSA	116.84
MR	146.659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.17535
PM7_Total_Energy_ev	-5832.29514
PM7_Electronic_Energy_ev	-54835.24047
PM7_Dipole_Debye	5.13353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	522.73
PM7_COSMO_Volue_cubic_ang	611.52
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.180180226537217
OPENEYE_Name	3-amino-~{N}-(4-hydroxycyclohexyl)-6-[4-[(4-morpholino-1-piperidyl)methyl]phenyl]pyrazine-2-carboxamide
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NC3CCC(CC3)O)N)CN4CCC(CC4)N5CCOCC5
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NC(=O)c1nc(cnc1N)c1ccc(cc1)CN1CC[C@H](CC1)N1CCOCC1
InChI	1/C27H38N6O3/c28-26-25(27(35)30-21-5-7-23(34)8-6-21)31-24(17-29-26)20-3-1-19(2-4-20)18-32-11-9-22(10-12-32)33-13-15-36-16-14-33/h1-4,17,21-23,34H,5-16,18H2,(H2,28,29)(H,30,35)/f/h30H,28H2
InChI_3D	1S/C27H38N6O3/c28-26-25(27(35)30-21-5-7-23(34)8-6-21)31-24(17-29-26)20-3-1-19(2-4-20)18-32-11-9-22(10-12-32)33-13-15-36-16-14-33/h1-4,17,21-23,34H,5-16,18H2,(H2,28,29)(H,30,35)/t21-,23-
AuxInfo	1/1/N:3,4,1,2,12,13,14,15,16,17,18,19,20,21,22,23,5,27,7,6,25,24,26,8,9,10,11,32,28,33,29,31,30,36,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;;s16;s17;;;s20;s21;s16s17;s12s13;s14s15;s7;s5d10;s8d9;s20s21s24;s18s19s27;s10;s11s25;d11;s22s23;s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s32;s32;s33;s36;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;5.0983,-2.5495,0;3.4677,-3.1422,0;5.4418,-3.4942,0;3.8111,-4.0869,0;-6.0796,-2.5188,0;-5.21,-4.0201,0;-5.2098,-2.015,0;-4.3402,-3.5163,0;-6.0278,-5.9274,0;-7.6585,-5.3347,0;-6.3712,-6.8722,0;-8.0019,-6.2794,0;-6.0753,-3.5188,0;4.1131,-2.3783,0;4.7999,-4.2677,0;-3.4703,-2.01,0;.8674,1.5126,0;.8674,-.4976,0;-6.6732,-5.1635,0;-4.3357,-2.5112,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-7.36,-7.053,0;6.3168,-5.1404,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;5.0976,-2.0495,0;5.5907,-2.4624,0;3.0344,-3.3916,0;3.1472,-2.7584,0;5.8744,-3.2435,0;5.7645,-3.8761,0;3.809,-4.5869,0;3.3185,-4.1726,0;-6.5717,-2.6072,0;-6.2517,-2.0493,0;-4.8885,-4.403,0;-5.5316,-4.403,0;-5.5325,-1.633,0;-4.8904,-1.6303,0;-3.8476,-3.4308,0;-4.1695,-3.9863,0;-5.7073,-5.5437,0;-5.5945,-6.1768,0;-8.1508,-5.2476,0;-7.6577,-4.8347,0;-5.8786,-6.9578,0;-6.3691,-7.3722,0;-8.3246,-6.6613,0;-8.4345,-6.0288,0;-6.5679,-3.4331,0;4.2838,-1.9084,0;4.6278,-4.7372,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;6.3176,-5.6404,0;
Duplicates	CHEMBL5199857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p0.sdf