CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188111_p7 (2530054)

Formula C₃₆H₅₄N₅O₃

MW 604.85

InChIKey GOVLNEXCLWEPBN-PFYCJMNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 20

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.29

logP 7.977

PSA 80.9

MR 185.607

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.38394

PM7_Total_Energy_ev -6963.27964

PM7_Electronic_Energy_ev -82673.35376

PM7_Dipole_Debye 13.97699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.845

PM7_LUMO_Energy_ev -2.913

PM7_COSMO_Area_square_ang 592.57

PM7_COSMO_Volue_cubic_ang 811.12

PM7_Electron_Affinity_ev 2.913

PM7_Ionization_Energy_ev 10.845

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -6.879

PM7_Electronigativity_ev 6.879

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 5.965789334341906

OPENEYE_Name [4-[[5-(diethylcarbamoyl)-1-(4-piperidin-1-ium-1-ylbutyl)benzimidazol-2-yl]methyl]phenyl] ~{N}-heptylcarbamate

SMILES c1cc2c(cc1C(=O)N(CC)CC)nc(n2CCCC[NH+]3CCCCC3)Cc4ccc(cc4)OC(=O)NCCCCCCC

Canonical_SMILES CCCCCCCNC(=O)Oc1ccc(cc1)Cc1nc2c(n1CCCC[NH+]1CCCCC1)ccc(c2)C(=O)N(CC)CC

InChI 1/C36H53N5O3/c1-4-7-8-9-11-22-37-36(43)44-31-19-16-29(17-20-31)27-34-38-32-28-30(35(42)40(5-2)6-3)18-21-33(32)41(34)26-15-14-25-39-23-12-10-13-24-39/h16-21,28H,4-15,22-27H2,1-3H3,(H,37,43)/p+1/fC36H54N5O3/h37,39H/q+1

InChI_3D 1S/C36H53N5O3/c1-4-7-8-9-11-22-37-36(43)44-31-19-16-29(17-20-31)27-34-38-32-28-30(35(42)40(5-2)6-3)18-21-33(32)41(34)26-15-14-25-39-23-12-10-13-24-39/h16-21,28H,4-15,22-27H2,1-3H3,(H,37,43)/p+1

AuxInfo 1/1/N:21,22,23,25,34,35,26,27,28,16,31,17,18,30,29,2,3,1,5,6,4,36,19,20,33,32,24,7,9,8,12,10,11,13,14,15,40,37,39,41,38,42,43,44/E:(2,3)(5,6)(12,13)(16,17)(19,20)(23,24)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;;s8;;;s16;s16;s17;s18;;;;s9s13;s21;s25;s26;s27;;s29;s28;s29;s30;s22;s23;s31;s10d13;s11s13s32;s19s20s33;s15s36;s14s34s35;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s39;/rC:;5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;-1.5143,-1.8829,0;8.7963,-1.3693,0;6.1779,6.8414,0;6.2137,5.8421,0;5.2972,7.3153,0;5.3602,5.3111,0;4.4437,6.7843,0;13.2966,-7.4312,0;-2.3838,.6159,0;-4.1117,-2.3866,0;4.2858,-.5035,0;12.7966,-6.5652,0;12.2965,-5.6992,0;11.7965,-4.8332,0;11.2964,-3.9672,0;3.3119,2.2131,0;3.621,3.1641,0;10.7964,-3.1012,0;3.0029,1.262,0;3.93,4.1152,0;-2.3824,-.3841,0;-3.2464,-1.8854,0;10.2963,-2.2352,0;2.6938,-1.3184,0;2.6938,.311,0;4.4708,5.7795,0;9.7963,-1.3692,0;-2.381,-1.3841,0;-1.5129,-2.8829,0;8.2963,-2.2354,0;8.2962,-.5033,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;6.3338,7.3165,0;6.6729,6.7713,0;6.7028,5.946,0;6.4005,5.3783,0;4.9638,7.6878,0;5.6066,7.708,0;5.6947,4.9395,0;5.0531,4.9165,0;3.954,6.6832,0;4.2582,7.2486,0;13.7296,-7.1812,0;12.8636,-7.6812,0;13.5466,-7.8642,0;-1.8838,.6166,0;-2.8838,.6152,0;-2.3845,1.1159,0;-4.3623,-1.9539,0;-3.8611,-2.8192,0;-4.5444,-2.6372,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.3636,-6.8153,0;13.2296,-6.3152,0;11.8635,-5.9493,0;12.7295,-5.4492,0;12.2295,-4.5832,0;11.3635,-5.0833,0;11.7294,-3.7172,0;10.8634,-4.2173,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;11.2294,-2.8512,0;10.3634,-3.3513,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-2.8824,-.3848,0;-1.8824,-.3834,0;-3.497,-1.4527,0;-2.9958,-2.318,0;10.7293,-1.9852,0;9.8633,-2.4853,0;10.0462,-.9362,0;3.976,5.8511,0;

Duplicates CHEMBL5188111_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188111_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188111_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188111_p7.sdf

Formula	C₃₆H₅₄N₅O₃
MW	604.85
InChIKey	GOVLNEXCLWEPBN-PFYCJMNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	20
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.29
logP	7.977
PSA	80.9
MR	185.607
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.38394
PM7_Total_Energy_ev	-6963.27964
PM7_Electronic_Energy_ev	-82673.35376
PM7_Dipole_Debye	13.97699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.845
PM7_LUMO_Energy_ev	-2.913
PM7_COSMO_Area_square_ang	592.57
PM7_COSMO_Volue_cubic_ang	811.12
PM7_Electron_Affinity_ev	2.913
PM7_Ionization_Energy_ev	10.845
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-6.879
PM7_Electronigativity_ev	6.879
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	5.965789334341906
OPENEYE_Name	[4-[[5-(diethylcarbamoyl)-1-(4-piperidin-1-ium-1-ylbutyl)benzimidazol-2-yl]methyl]phenyl] ~{N}-heptylcarbamate
SMILES	c1cc2c(cc1C(=O)N(CC)CC)nc(n2CCCC[NH+]3CCCCC3)Cc4ccc(cc4)OC(=O)NCCCCCCC
Canonical_SMILES	CCCCCCCNC(=O)Oc1ccc(cc1)Cc1nc2c(n1CCCC[NH+]1CCCCC1)ccc(c2)C(=O)N(CC)CC
InChI	1/C36H53N5O3/c1-4-7-8-9-11-22-37-36(43)44-31-19-16-29(17-20-31)27-34-38-32-28-30(35(42)40(5-2)6-3)18-21-33(32)41(34)26-15-14-25-39-23-12-10-13-24-39/h16-21,28H,4-15,22-27H2,1-3H3,(H,37,43)/p+1/fC36H54N5O3/h37,39H/q+1
InChI_3D	1S/C36H53N5O3/c1-4-7-8-9-11-22-37-36(43)44-31-19-16-29(17-20-31)27-34-38-32-28-30(35(42)40(5-2)6-3)18-21-33(32)41(34)26-15-14-25-39-23-12-10-13-24-39/h16-21,28H,4-15,22-27H2,1-3H3,(H,37,43)/p+1
AuxInfo	1/1/N:21,22,23,25,34,35,26,27,28,16,31,17,18,30,29,2,3,1,5,6,4,36,19,20,33,32,24,7,9,8,12,10,11,13,14,15,40,37,39,41,38,42,43,44/E:(2,3)(5,6)(12,13)(16,17)(19,20)(23,24)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;;s8;;;s16;s16;s17;s18;;;;s9s13;s21;s25;s26;s27;;s29;s28;s29;s30;s22;s23;s31;s10d13;s11s13s32;s19s20s33;s15s36;s14s34s35;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s39;/rC:;5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;7.2962,-.5034,0;3.2858,-.5036,0;-1.5143,-1.8829,0;8.7963,-1.3693,0;6.1779,6.8414,0;6.2137,5.8421,0;5.2972,7.3153,0;5.3602,5.3111,0;4.4437,6.7843,0;13.2966,-7.4312,0;-2.3838,.6159,0;-4.1117,-2.3866,0;4.2858,-.5035,0;12.7966,-6.5652,0;12.2965,-5.6992,0;11.7965,-4.8332,0;11.2964,-3.9672,0;3.3119,2.2131,0;3.621,3.1641,0;10.7964,-3.1012,0;3.0029,1.262,0;3.93,4.1152,0;-2.3824,-.3841,0;-3.2464,-1.8854,0;10.2963,-2.2352,0;2.6938,-1.3184,0;2.6938,.311,0;4.4708,5.7795,0;9.7963,-1.3692,0;-2.381,-1.3841,0;-1.5129,-2.8829,0;8.2963,-2.2354,0;8.2962,-.5033,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;6.3338,7.3165,0;6.6729,6.7713,0;6.7028,5.946,0;6.4005,5.3783,0;4.9638,7.6878,0;5.6066,7.708,0;5.6947,4.9395,0;5.0531,4.9165,0;3.954,6.6832,0;4.2582,7.2486,0;13.7296,-7.1812,0;12.8636,-7.6812,0;13.5466,-7.8642,0;-1.8838,.6166,0;-2.8838,.6152,0;-2.3845,1.1159,0;-4.3623,-1.9539,0;-3.8611,-2.8192,0;-4.5444,-2.6372,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.3636,-6.8153,0;13.2296,-6.3152,0;11.8635,-5.9493,0;12.7295,-5.4492,0;12.2295,-4.5832,0;11.3635,-5.0833,0;11.7294,-3.7172,0;10.8634,-4.2173,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;11.2294,-2.8512,0;10.3634,-3.3513,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-2.8824,-.3848,0;-1.8824,-.3834,0;-3.497,-1.4527,0;-2.9958,-2.318,0;10.7293,-1.9852,0;9.8633,-2.4853,0;10.0462,-.9362,0;3.976,5.8511,0;
Duplicates	CHEMBL5188111_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188111_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188111_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188111_p7.sdf