CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06695_p0_t0 (6010)

Formula C₃₄H₄₁N₇O₅

MW 627.74

InChIKey KSGXQBZTULBEEQ-FEQZQYQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.03

logP 6.3759

PSA 154.03

MR 178.893

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.45269

PM7_Total_Energy_ev -7508.90414

PM7_Electronic_Energy_ev -88378.77366

PM7_Dipole_Debye 8.38595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 527.25

PM7_COSMO_Volue_cubic_ang 804.17

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.7767762838412042

OPENEYE_Name ethyl 3-[[2-[[4-[(~{E})-~{N}'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate

SMILES c1ccnc(c1)N(C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C(=NC(=O)OCCCCCC)N)CCC(=O)OCC

Canonical_SMILES CCCCCCOC(=O)/N=C(c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)/N

InChI 1/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)/f/h35H2

InChI_3D 1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)

AuxInfo 1/1/N:23,24,25,28,33,29,30,1,2,31,9,4,5,3,7,8,6,27,11,32,34,10,26,12,13,16,14,15,17,18,21,19,20,22,39,35,40,36,37,38,41,43,42,44,45,46/E:(12,13)(15,16)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s4d5;s3d10;s10;s6d14;s7d8;d9;;s12;s13;;;;;;s18;s21;s23;s28;s29;s30;s27;s24;s31;d11s17;s14d18;w19s22;s15s18s25;s19;s16s26;s17s20s32;d20;d21;d22;s21s33;s22s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s39;s40;/rC:.219,-4.8858,0;1.0873,-4.3896,0;;5.7911,-3.1134,0;7.2936,-2.2459,0;.868,.5079,0;5.2885,-2.2429,0;6.791,-1.3754,0;-.6477,-4.3869,0;.868,-1.5037,0;1.0888,-3.3844,0;6.7912,-3.1105,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;-.6462,-3.3817,0;3.2858,-.5036,0;7.2912,-3.9765,0;-1.5143,-1.8829,0;-4.1089,-4.3866,0;8.7913,-4.8424,0;11.2916,-10.9044,0;-5.8381,-6.389,0;3.0029,1.262,0;4.2858,-.5035,0;-3.2436,-3.8853,0;10.7916,-10.0385,0;10.2915,-9.1725,0;9.7915,-8.3065,0;9.2914,-7.4405,0;-2.3782,-3.3841,0;-4.9728,-5.8878,0;8.7914,-6.5745,0;.2221,-2.8754,0;2.6938,-1.3184,0;8.2912,-3.9764,0;2.6938,.311,0;6.7913,-4.8425,0;5.2858,-.5035,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-4.9756,-3.8878,0;9.7913,-4.8424,0;-4.1075,-5.3866,0;8.2913,-5.7085,0;.2182,-5.3857,0;1.5195,-4.6409,0;-.4337,.2487,0;5.5418,-3.5468,0;7.7936,-2.2465,0;.868,1.0079,0;4.7885,-2.2444,0;7.0422,-.9431,0;-1.0808,-4.6369,0;.8677,-2.0037,0;1.5229,-3.1363,0;10.8586,-11.1545,0;11.7246,-10.6544,0;11.5416,-11.3374,0;-5.5875,-6.8217,0;-6.0887,-5.9563,0;-6.2708,-6.6396,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;-3.4942,-3.4527,0;-2.993,-4.318,0;11.2246,-9.7884,0;10.3586,-10.2885,0;10.7245,-8.9224,0;9.8585,-9.4225,0;10.2245,-8.0564,0;9.3585,-8.5565,0;9.7244,-7.1904,0;8.8584,-7.6905,0;-2.6288,-2.9515,0;-2.1276,-3.8168,0;-5.2234,-5.4551,0;-4.7222,-6.3204,0;9.2243,-6.3244,0;8.3584,-6.8245,0;6.2913,-4.8426,0;7.0413,-5.2755,0;5.5358,-.0705,0;

Duplicates DB06695_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06695_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06695_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06695_p0_t0.sdf

Formula	C₃₄H₄₁N₇O₅
MW	627.74
InChIKey	KSGXQBZTULBEEQ-FEQZQYQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.03
logP	6.3759
PSA	154.03
MR	178.893
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.45269
PM7_Total_Energy_ev	-7508.90414
PM7_Electronic_Energy_ev	-88378.77366
PM7_Dipole_Debye	8.38595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	527.25
PM7_COSMO_Volue_cubic_ang	804.17
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.7767762838412042
OPENEYE_Name	ethyl 3-[[2-[[4-[(~{E})-~{N}'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate
SMILES	c1ccnc(c1)N(C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C(=NC(=O)OCCCCCC)N)CCC(=O)OCC
Canonical_SMILES	CCCCCCOC(=O)/N=C(c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)/N
InChI	1/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)/f/h35H2
InChI_3D	1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
AuxInfo	1/1/N:23,24,25,28,33,29,30,1,2,31,9,4,5,3,7,8,6,27,11,32,34,10,26,12,13,16,14,15,17,18,21,19,20,22,39,35,40,36,37,38,41,43,42,44,45,46/E:(12,13)(15,16)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;;s2;s4d5;s3d10;s10;s6d14;s7d8;d9;;s12;s13;;;;;;s18;s21;s23;s28;s29;s30;s27;s24;s31;d11s17;s14d18;w19s22;s15s18s25;s19;s16s26;s17s20s32;d20;d21;d22;s21s33;s22s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s39;s40;/rC:.219,-4.8858,0;1.0873,-4.3896,0;;5.7911,-3.1134,0;7.2936,-2.2459,0;.868,.5079,0;5.2885,-2.2429,0;6.791,-1.3754,0;-.6477,-4.3869,0;.868,-1.5037,0;1.0888,-3.3844,0;6.7912,-3.1105,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3695,0;-.6462,-3.3817,0;3.2858,-.5036,0;7.2912,-3.9765,0;-1.5143,-1.8829,0;-4.1089,-4.3866,0;8.7913,-4.8424,0;11.2916,-10.9044,0;-5.8381,-6.389,0;3.0029,1.262,0;4.2858,-.5035,0;-3.2436,-3.8853,0;10.7916,-10.0385,0;10.2915,-9.1725,0;9.7915,-8.3065,0;9.2914,-7.4405,0;-2.3782,-3.3841,0;-4.9728,-5.8878,0;8.7914,-6.5745,0;.2221,-2.8754,0;2.6938,-1.3184,0;8.2912,-3.9764,0;2.6938,.311,0;6.7913,-4.8425,0;5.2858,-.5035,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-4.9756,-3.8878,0;9.7913,-4.8424,0;-4.1075,-5.3866,0;8.2913,-5.7085,0;.2182,-5.3857,0;1.5195,-4.6409,0;-.4337,.2487,0;5.5418,-3.5468,0;7.7936,-2.2465,0;.868,1.0079,0;4.7885,-2.2444,0;7.0422,-.9431,0;-1.0808,-4.6369,0;.8677,-2.0037,0;1.5229,-3.1363,0;10.8586,-11.1545,0;11.7246,-10.6544,0;11.5416,-11.3374,0;-5.5875,-6.8217,0;-6.0887,-5.9563,0;-6.2708,-6.6396,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;4.2858,-.0035,0;4.2858,-1.0035,0;-3.4942,-3.4527,0;-2.993,-4.318,0;11.2246,-9.7884,0;10.3586,-10.2885,0;10.7245,-8.9224,0;9.8585,-9.4225,0;10.2245,-8.0564,0;9.3585,-8.5565,0;9.7244,-7.1904,0;8.8584,-7.6905,0;-2.6288,-2.9515,0;-2.1276,-3.8168,0;-5.2234,-5.4551,0;-4.7222,-6.3204,0;9.2243,-6.3244,0;8.3584,-6.8245,0;6.2913,-4.8426,0;7.0413,-5.2755,0;5.5358,-.0705,0;
Duplicates	DB06695_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06695_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06695_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06695_p0_t0.sdf