CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194415 (2537026)

Formula C₂₅H₃₃N₇O₅

MW 511.58

InChIKey XIHDGGXIQXHWON-SSRDRKBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.22

logP 4.166

PSA 155.39

MR 139.112

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.43878

PM7_Total_Energy_ev -6294.99878

PM7_Electronic_Energy_ev -62567.24896

PM7_Dipole_Debye 7.28824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 486.92

PM7_COSMO_Volue_cubic_ang 625.63

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 2.5762282850092535

OPENEYE_Name ~{tert}-butyl ~{N}-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-methoxy-benzimidazol-1-yl]but-2-enyl]carbamate

SMILES c1c(cc(c2c1nc(n2CC=CCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3CC)C)OC)C(=O)N

Canonical_SMILES COc1cc(cc2c1n(C/C=C/CNC(=O)OC(C)(C)C)c(n2)NC(=O)c1cc(nn1CC)C)C(=O)N

InChI 1/C25H33N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h8-9,12-14H,7,10-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)/f/h27,29H,26H2

InChI_3D 1S/C25H33N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h8-9,12-14H,7,10-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)/b9-8+

AuxInfo 1/1/N:17,16,18,19,20,21,24,12,11,23,22,3,1,2,9,4,5,8,7,6,13,14,10,15,25,30,32,26,31,27,28,29,33,34,35,36,37/E:(3,4,5)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d5;d2s6;d3;s3;;;w11;s4;s8;;s9;;;;;;s11;s12;s17;s18s19s20;s5d10;d9;s6s10s22;s8s24s27;s13;s10s14;s15s23;d13;d14;d15;s7s21;s15s25;s1;s2;s3;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s32;/rC:.868,-1.5037,0;;6.3735,-.5585,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;5.7859,-1.3695,0;7.3241,-.8688,0;3.2858,-.5036,0;3.9539,.953,0;4.6971,1.6221,0;-.8653,-1.507,0;4.7859,-1.3695,0;7.3423,1.6731,0;8.1321,-.2797,0;5.7553,-4.0825,0;9.7797,2.7023,0;8.3674,2.7763,0;9.7056,1.29,0;.002,2.0079,0;3.0029,1.262,0;5.6481,1.3131,0;6.0645,-3.1315,0;9.0365,2.0332,0;2.6938,-1.3184,0;7.3288,-1.8692,0;2.6938,.311,0;6.3736,-2.1804,0;-1.732,-1.0082,0;4.2858,-.5035,0;6.5992,1.004,0;-.8639,-2.507,0;4.2859,-2.2356,0;7.1344,2.6513,0;.868,1.5079,0;8.2934,1.3641,0;.8677,-2.0037,0;-.4337,.2487,0;6.219,-.083,0;4.0578,.4639,0;4.5931,2.1112,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;10.1143,2.3307,0;9.4452,3.0738,0;10.1513,3.0368,0;8.739,3.1109,0;7.9958,2.4418,0;8.0329,3.1479,0;9.3341,.9554,0;10.0772,1.6245,0;10.0402,.9184,0;-.248,1.5749,0;-.431,2.2579,0;.252,2.4409,0;2.5273,1.4166,0;3.1574,1.7376,0;5.4936,.8375,0;5.8026,1.7886,0;5.589,-2.9769,0;6.54,-3.286,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;4.5358,-.0705,0;6.7031,.5149,0;

Duplicates CHEMBL5194415

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194415.sdf

Formula	C₂₅H₃₃N₇O₅
MW	511.58
InChIKey	XIHDGGXIQXHWON-SSRDRKBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.22
logP	4.166
PSA	155.39
MR	139.112
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.43878
PM7_Total_Energy_ev	-6294.99878
PM7_Electronic_Energy_ev	-62567.24896
PM7_Dipole_Debye	7.28824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	486.92
PM7_COSMO_Volue_cubic_ang	625.63
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	2.5762282850092535
OPENEYE_Name	~{tert}-butyl ~{N}-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-methoxy-benzimidazol-1-yl]but-2-enyl]carbamate
SMILES	c1c(cc(c2c1nc(n2CC=CCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3CC)C)OC)C(=O)N
Canonical_SMILES	COc1cc(cc2c1n(C/C=C/CNC(=O)OC(C)(C)C)c(n2)NC(=O)c1cc(nn1CC)C)C(=O)N
InChI	1/C25H33N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h8-9,12-14H,7,10-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)/f/h27,29H,26H2
InChI_3D	1S/C25H33N7O5/c1-7-32-18(12-15(2)30-32)22(34)29-23-28-17-13-16(21(26)33)14-19(36-6)20(17)31(23)11-9-8-10-27-24(35)37-25(3,4)5/h8-9,12-14H,7,10-11H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)/b9-8+
AuxInfo	1/1/N:17,16,18,19,20,21,24,12,11,23,22,3,1,2,9,4,5,8,7,6,13,14,10,15,25,30,32,26,31,27,28,29,33,34,35,36,37/E:(3,4,5)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d5;d2s6;d3;s3;;;w11;s4;s8;;s9;;;;;;s11;s12;s17;s18s19s20;s5d10;d9;s6s10s22;s8s24s27;s13;s10s14;s15s23;d13;d14;d15;s7s21;s15s25;s1;s2;s3;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s32;/rC:.868,-1.5037,0;;6.3735,-.5585,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;5.7859,-1.3695,0;7.3241,-.8688,0;3.2858,-.5036,0;3.9539,.953,0;4.6971,1.6221,0;-.8653,-1.507,0;4.7859,-1.3695,0;7.3423,1.6731,0;8.1321,-.2797,0;5.7553,-4.0825,0;9.7797,2.7023,0;8.3674,2.7763,0;9.7056,1.29,0;.002,2.0079,0;3.0029,1.262,0;5.6481,1.3131,0;6.0645,-3.1315,0;9.0365,2.0332,0;2.6938,-1.3184,0;7.3288,-1.8692,0;2.6938,.311,0;6.3736,-2.1804,0;-1.732,-1.0082,0;4.2858,-.5035,0;6.5992,1.004,0;-.8639,-2.507,0;4.2859,-2.2356,0;7.1344,2.6513,0;.868,1.5079,0;8.2934,1.3641,0;.8677,-2.0037,0;-.4337,.2487,0;6.219,-.083,0;4.0578,.4639,0;4.5931,2.1112,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;10.1143,2.3307,0;9.4452,3.0738,0;10.1513,3.0368,0;8.739,3.1109,0;7.9958,2.4418,0;8.0329,3.1479,0;9.3341,.9554,0;10.0772,1.6245,0;10.0402,.9184,0;-.248,1.5749,0;-.431,2.2579,0;.252,2.4409,0;2.5273,1.4166,0;3.1574,1.7376,0;5.4936,.8375,0;5.8026,1.7886,0;5.589,-2.9769,0;6.54,-3.286,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;4.5358,-.0705,0;6.7031,.5149,0;
Duplicates	CHEMBL5194415
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194415.sdf