CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199857_p7 (2542853)

Formula C₂₇H₄₀N₆O₃

MW 496.65

InChIKey YIBUFPDRWWKMQF-LDAXZWNRNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.332

PSA 119.24

MR 148.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.07453

PM7_Total_Energy_ev -5844.01071

PM7_Electronic_Energy_ev -55719.23195

PM7_Dipole_Debye 43.7827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.534

PM7_LUMO_Energy_ev -7.063

PM7_COSMO_Area_square_ang 526.04

PM7_COSMO_Volue_cubic_ang 614.13

PM7_Electron_Affinity_ev 7.063

PM7_Ionization_Energy_ev 12.534

PM7_Energy_Gap_ev 5.471

PM7_Global_Hardness_ev 2.7355

PM7_Global_Softness_ev 0.3655638822884299

PM7_Chemical_Potential_ev -9.7985

PM7_Electronigativity_ev 9.7985

PM7_Back_Donation_Energy_ev -0.683875

PM7_Electrophilicity_ev 17.54900424968013

OPENEYE_Name 3-amino-~{N}-(4-hydroxycyclohexyl)-6-[4-[(4-morpholin-4-ium-4-ylpiperidin-1-ium-1-yl)methyl]phenyl]pyrazine-2-carboxamide

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NC3CCC(CC3)O)N)C[NH+]4CCC(CC4)[NH+]5CCOCC5

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NC(=O)c1nc(cnc1N)c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)[NH+]1CCOCC1

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)/p+2/fC27H40N6O3/h30,32-33H,28H2/q+2

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)/p+2/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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;/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;-6.3233,-1.7693,0;-6.6256,-3.4777,0;-5.3335,-1.9444,0;-5.6357,-3.6529,0;-9.1222,-4.177,0;-8.82,-2.4686,0;-10.1121,-4.0019,0;-9.8098,-2.2934,0;-6.9643,-2.5368,0;4.1131,-2.3783,0;4.7999,-4.2677,0;-3.4703,-2.01,0;.8674,1.5126,0;.8674,-.4976,0;-8.4812,-3.4095,0;-4.9847,-2.8871,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-10.4609,-3.0592,0;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;-6.7566,-1.5199,0;-6.1525,-1.2994,0;-6.6263,-3.9777,0;-7.1182,-3.5633,0;-5.3342,-1.4444,0;-4.8414,-1.8559,0;-5.2039,-3.9048,0;-5.8079,-4.1223,0;-8.6889,-4.4265,0;-9.2931,-4.647,0;-8.8192,-1.9686,0;-8.3273,-2.383,0;-10.1114,-4.5019,0;-10.6042,-4.0904,0;-10.2417,-2.0415,0;-9.6376,-1.824,0;-7.2859,-2.1539,0;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;-8.1597,-3.7924,0;-4.6642,-3.2709,0;

Duplicates CHEMBL5199857_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.sdf

Formula	C₂₇H₄₀N₆O₃
MW	496.65
InChIKey	YIBUFPDRWWKMQF-LDAXZWNRNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.332
PSA	119.24
MR	148.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.07453
PM7_Total_Energy_ev	-5844.01071
PM7_Electronic_Energy_ev	-55719.23195
PM7_Dipole_Debye	43.7827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.534
PM7_LUMO_Energy_ev	-7.063
PM7_COSMO_Area_square_ang	526.04
PM7_COSMO_Volue_cubic_ang	614.13
PM7_Electron_Affinity_ev	7.063
PM7_Ionization_Energy_ev	12.534
PM7_Energy_Gap_ev	5.471
PM7_Global_Hardness_ev	2.7355
PM7_Global_Softness_ev	0.3655638822884299
PM7_Chemical_Potential_ev	-9.7985
PM7_Electronigativity_ev	9.7985
PM7_Back_Donation_Energy_ev	-0.683875
PM7_Electrophilicity_ev	17.54900424968013
OPENEYE_Name	3-amino-~{N}-(4-hydroxycyclohexyl)-6-[4-[(4-morpholin-4-ium-4-ylpiperidin-1-ium-1-yl)methyl]phenyl]pyrazine-2-carboxamide
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NC3CCC(CC3)O)N)C[NH+]4CCC(CC4)[NH+]5CCOCC5
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NC(=O)c1nc(cnc1N)c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)[NH+]1CCOCC1
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)/p+2/fC27H40N6O3/h30,32-33H,28H2/q+2
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)/p+2/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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;/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;-6.3233,-1.7693,0;-6.6256,-3.4777,0;-5.3335,-1.9444,0;-5.6357,-3.6529,0;-9.1222,-4.177,0;-8.82,-2.4686,0;-10.1121,-4.0019,0;-9.8098,-2.2934,0;-6.9643,-2.5368,0;4.1131,-2.3783,0;4.7999,-4.2677,0;-3.4703,-2.01,0;.8674,1.5126,0;.8674,-.4976,0;-8.4812,-3.4095,0;-4.9847,-2.8871,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-10.4609,-3.0592,0;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;-6.7566,-1.5199,0;-6.1525,-1.2994,0;-6.6263,-3.9777,0;-7.1182,-3.5633,0;-5.3342,-1.4444,0;-4.8414,-1.8559,0;-5.2039,-3.9048,0;-5.8079,-4.1223,0;-8.6889,-4.4265,0;-9.2931,-4.647,0;-8.8192,-1.9686,0;-8.3273,-2.383,0;-10.1114,-4.5019,0;-10.6042,-4.0904,0;-10.2417,-2.0415,0;-9.6376,-1.824,0;-7.2859,-2.1539,0;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;-8.1597,-3.7924,0;-4.6642,-3.2709,0;
Duplicates	CHEMBL5199857_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.sdf