CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192167_s0_p7 (2534533)

Formula C₃₀H₃₄N₇O₃

MW 540.64

InChIKey GFUZZGUULWEEMA-QQSKHHRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.58

logP 3.88998

PSA 116.84

MR 158.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.4092

PM7_Total_Energy_ev -6324.09967

PM7_Electronic_Energy_ev -58944.12725

PM7_Dipole_Debye 29.09711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.063

PM7_LUMO_Energy_ev -3.984

PM7_COSMO_Area_square_ang 563.74

PM7_COSMO_Volue_cubic_ang 648.98

PM7_Electron_Affinity_ev 3.984

PM7_Ionization_Energy_ev 10.063

PM7_Energy_Gap_ev 6.079

PM7_Global_Hardness_ev 3.0395

PM7_Global_Softness_ev 0.3290014805066623

PM7_Chemical_Potential_ev -7.0235

PM7_Electronigativity_ev 7.0235

PM7_Back_Donation_Energy_ev -0.759875

PM7_Electrophilicity_ev 8.114747861490377

OPENEYE_Name 4-[2-[4-[4-[(4~{a}~{S},7~{a}~{S})-3,4~{a},5,6,7,7~{a}-hexahydro-2~{H}-[1,4]dioxino[2,3-c]pyrrol-6-ium-6-yl]-1-piperidyl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)[NH+]5CC6C(C5)OCCO6

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)[N@@H+]1C[C@H]2[C@H](C1)OCCO2

InChI 1/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/p+1/fC30H34N7O3/h32,34,37H/q+1

InChI_3D 1S/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/p+1/t27-,28-/m0/s1

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,19,20,1,11,30,21,22,25,26,23,24,12,13,15,14,27,16,28,29,18,17,31,37,32,36,33,34,35,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)(19,20)(27,28)(39,40)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;s19;s20;;;;s25;s19s20;s23;s24s28;s1;t1;s11d17;d16s17;s14s21s22;s23s24s27;s15s17;s18s30;d18;s25s28;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s36;s37;s35;/rC:6.7998,8.5468,0;9.4717,4.3053,0;10.9394,5.2305,0;8.9357,5.1557,0;10.4034,6.0809,0;8.0607,1.6605,0;8.123,-.0734,0;9.0652,1.6967,0;9.1276,-.0372,0;12.0033,3.5427,0;12.5392,2.6924,0;10.4709,4.3471,0;9.3988,6.0478,0;7.5947,.7757,0;9.6038,.848,0;11.0041,3.5011,0;11.0717,1.7674,0;8.8656,6.8937,0;5.0522,1.5523,0;5.1146,-.1816,0;6.0568,1.5884,0;6.1191,-.1454,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;4.5862,.6675,0;1.736,0,0;1.736,-1.0071,0;7.3331,7.7009,0;6.2665,9.3928,0;12.0761,1.8006,0;10.5357,2.6176,0;6.5953,.7398,0;3.2858,-.5036,0;10.6031,.8839,0;7.8663,6.8549,0;9.3315,7.7785,0;.868,.5079,0;.868,-1.5037,0;9.2394,3.8626,0;11.4391,5.2492,0;8.4361,5.1348,0;10.6377,6.5226,0;7.7946,2.0839,0;7.8881,-.5147,0;9.2982,2.1391,0;9.3917,-.4617,0;12.2356,3.9854,0;13.0388,2.7133,0;4.5762,1.7054,0;5.1208,2.0476,0;5.2186,-.6706,0;4.6508,-.3685,0;5.9513,2.0772,0;6.5194,1.7781,0;6.5942,-.3013,0;6.0491,-.6405,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.1916,.9745,0;1.3023,-.2487,0;1.7873,-1.5045,0;7.756,7.9675,0;6.9101,7.4342,0;10.8685,.4602,0;7.6333,6.4125,0;3.6574,-.8382,0;

Duplicates CHEMBL5192167_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p7.sdf

Formula	C₃₀H₃₄N₇O₃
MW	540.64
InChIKey	GFUZZGUULWEEMA-QQSKHHRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.58
logP	3.88998
PSA	116.84
MR	158.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.4092
PM7_Total_Energy_ev	-6324.09967
PM7_Electronic_Energy_ev	-58944.12725
PM7_Dipole_Debye	29.09711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.063
PM7_LUMO_Energy_ev	-3.984
PM7_COSMO_Area_square_ang	563.74
PM7_COSMO_Volue_cubic_ang	648.98
PM7_Electron_Affinity_ev	3.984
PM7_Ionization_Energy_ev	10.063
PM7_Energy_Gap_ev	6.079
PM7_Global_Hardness_ev	3.0395
PM7_Global_Softness_ev	0.3290014805066623
PM7_Chemical_Potential_ev	-7.0235
PM7_Electronigativity_ev	7.0235
PM7_Back_Donation_Energy_ev	-0.759875
PM7_Electrophilicity_ev	8.114747861490377
OPENEYE_Name	4-[2-[4-[4-[(4~{a}~{S},7~{a}~{S})-3,4~{a},5,6,7,7~{a}-hexahydro-2~{H}-[1,4]dioxino[2,3-c]pyrrol-6-ium-6-yl]-1-piperidyl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)[NH+]5CC6C(C5)OCCO6
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)[N@@H+]1C[C@H]2[C@H](C1)OCCO2
InChI	1/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/p+1/fC30H34N7O3/h32,34,37H/q+1
InChI_3D	1S/C30H33N7O3/c31-12-14-32-29(38)22-3-1-21(2-4-22)26-9-13-33-30(35-26)34-23-5-7-24(8-6-23)36-15-10-25(11-16-36)37-19-27-28(20-37)40-18-17-39-27/h1-9,13,25,27-28H,10-11,14-20H2,(H,32,38)(H,33,34,35)/p+1/t27-,28-/m0/s1
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,19,20,1,11,30,21,22,25,26,23,24,12,13,15,14,27,16,28,29,18,17,31,37,32,36,33,34,35,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)(19,20)(27,28)(39,40)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;s19;s20;;;;s25;s19s20;s23;s24s28;s1;t1;s11d17;d16s17;s14s21s22;s23s24s27;s15s17;s18s30;d18;s25s28;s26s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s36;s37;s35;/rC:6.7998,8.5468,0;9.4717,4.3053,0;10.9394,5.2305,0;8.9357,5.1557,0;10.4034,6.0809,0;8.0607,1.6605,0;8.123,-.0734,0;9.0652,1.6967,0;9.1276,-.0372,0;12.0033,3.5427,0;12.5392,2.6924,0;10.4709,4.3471,0;9.3988,6.0478,0;7.5947,.7757,0;9.6038,.848,0;11.0041,3.5011,0;11.0717,1.7674,0;8.8656,6.8937,0;5.0522,1.5523,0;5.1146,-.1816,0;6.0568,1.5884,0;6.1191,-.1454,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;4.5862,.6675,0;1.736,0,0;1.736,-1.0071,0;7.3331,7.7009,0;6.2665,9.3928,0;12.0761,1.8006,0;10.5357,2.6176,0;6.5953,.7398,0;3.2858,-.5036,0;10.6031,.8839,0;7.8663,6.8549,0;9.3315,7.7785,0;.868,.5079,0;.868,-1.5037,0;9.2394,3.8626,0;11.4391,5.2492,0;8.4361,5.1348,0;10.6377,6.5226,0;7.7946,2.0839,0;7.8881,-.5147,0;9.2982,2.1391,0;9.3917,-.4617,0;12.2356,3.9854,0;13.0388,2.7133,0;4.5762,1.7054,0;5.1208,2.0476,0;5.2186,-.6706,0;4.6508,-.3685,0;5.9513,2.0772,0;6.5194,1.7781,0;6.5942,-.3013,0;6.0491,-.6405,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.1916,.9745,0;1.3023,-.2487,0;1.7873,-1.5045,0;7.756,7.9675,0;6.9101,7.4342,0;10.8685,.4602,0;7.6333,6.4125,0;3.6574,-.8382,0;
Duplicates	CHEMBL5192167_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192167_s0_p7.sdf