CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12725_p0_t1 (10512)

Formula C₂₅H₃₈N₅O₃

MW 456.61

InChIKey MZOITCJKGUIQEI-KSJQGPPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.0874

PSA 91.76

MR 138.192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.75306

PM7_Total_Energy_ev -5395.47163

PM7_Electronic_Energy_ev -50154.9799

PM7_Dipole_Debye 4.42727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.213

PM7_LUMO_Energy_ev -3.412

PM7_COSMO_Area_square_ang 490.5

PM7_COSMO_Volue_cubic_ang 578.59

PM7_Electron_Affinity_ev 3.412

PM7_Ionization_Energy_ev 11.213

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -7.3125

PM7_Electronigativity_ev 7.3125

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 6.854589956415844

OPENEYE_Name methyl 4-[[4-[[(2-isopropyl-1~{H}-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-ium-1-yl]methyl]piperidine-1-carboxylate

SMILES c1cc(c2c(c1)[nH]c(n2)C(C)C)C(=O)NCC3CC[NH+](CC3)CC4CCN(CC4)C(=O)OC

Canonical_SMILES COC(=O)N1CCC(CC1)C[N@@H+]1CC[C@H](CC1)CNC(=O)c1cccc2c1nc([nH]2)C(C)C

InChI 1/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)/p+1/fC25H38N5O3/h26-27,29H/q+1

InChI_3D 1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)/p+1

AuxInfo 1/1/N:20,21,22,1,2,3,12,13,10,11,16,17,14,15,23,24,25,19,18,4,6,5,7,8,9,29,27,26,30,28,31,32,33/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;;;;;s10;s11;s12;s13;s10s11;s12s13;;;;s19;s18;s7s20s21;s5d7;s6s7;s9s14s15;s8s23;s16s17s24;d8;d9;s9s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s29;s30;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;.8674,-2.5037,0;-1.4791,-13.1073,0;.7962,-11.7323,0;-.5366,-10.6215,0;2.0768,-6.6928,0;.7472,-5.5781,0;.1526,-12.5045,0;-1.1802,-11.3937,0;1.4309,-7.4631,0;.1014,-6.3484,0;.4483,-10.7948,0;1.7316,-5.7542,0;5.0357,.4965,0;5.0359,-1.5035,0;-1.7741,-14.814,0;1.7326,-4.0042,0;.4441,-9.0448,0;5.0358,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;-.8388,-12.3391,0;1.7332,-3.0042,0;.44,-7.2948,0;.0011,-3.0032,0;-2.4644,-12.9369,0;-1.1339,-14.0458,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.2279,-11.48,0;1.1192,-12.114,0;-.9702,-10.3726,0;-.3663,-10.1514,0;2.5092,-6.4418,0;2.3987,-7.0754,0;.3144,-5.3278,0;.919,-5.1085,0;.587,-12.7522,0;-.015,-12.9756,0;-1.6133,-11.6435,0;-1.5021,-11.0111,0;1.8645,-7.712,0;1.262,-7.9336,0;-.3325,-6.5968,0;-.2194,-5.9648,0;.9403,-10.7058,0;2.2239,-5.6667,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;5.5359,-1.5035,0;5.0359,-2.0035,0;4.5359,-1.5035,0;-1.39,-15.1341,0;-2.1582,-14.4939,0;-2.0942,-15.1981,0;1.2326,-4.0039,0;2.2326,-4.0045,0;-.0559,-9.0459,0;.9441,-9.0436,0;5.5358,-.5035,0;2.8483,.7865,0;2.1663,-2.7544,0;-.0525,-7.3808,0;

Duplicates DB12725_p0_t1;DB12725_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t1.sdf

Formula	C₂₅H₃₈N₅O₃
MW	456.61
InChIKey	MZOITCJKGUIQEI-KSJQGPPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.0874
PSA	91.76
MR	138.192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.75306
PM7_Total_Energy_ev	-5395.47163
PM7_Electronic_Energy_ev	-50154.9799
PM7_Dipole_Debye	4.42727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.213
PM7_LUMO_Energy_ev	-3.412
PM7_COSMO_Area_square_ang	490.5
PM7_COSMO_Volue_cubic_ang	578.59
PM7_Electron_Affinity_ev	3.412
PM7_Ionization_Energy_ev	11.213
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-7.3125
PM7_Electronigativity_ev	7.3125
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	6.854589956415844
OPENEYE_Name	methyl 4-[[4-[[(2-isopropyl-1~{H}-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-ium-1-yl]methyl]piperidine-1-carboxylate
SMILES	c1cc(c2c(c1)[nH]c(n2)C(C)C)C(=O)NCC3CC[NH+](CC3)CC4CCN(CC4)C(=O)OC
Canonical_SMILES	COC(=O)N1CCC(CC1)C[N@@H+]1CC[C@H](CC1)CNC(=O)c1cccc2c1nc([nH]2)C(C)C
InChI	1/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)/p+1/fC25H38N5O3/h26-27,29H/q+1
InChI_3D	1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)/p+1
AuxInfo	1/1/N:20,21,22,1,2,3,12,13,10,11,16,17,14,15,23,24,25,19,18,4,6,5,7,8,9,29,27,26,30,28,31,32,33/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;;;;;s10;s11;s12;s13;s10s11;s12s13;;;;s19;s18;s7s20s21;s5d7;s6s7;s9s14s15;s8s23;s16s17s24;d8;d9;s9s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s29;s30;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;.8674,-2.5037,0;-1.4791,-13.1073,0;.7962,-11.7323,0;-.5366,-10.6215,0;2.0768,-6.6928,0;.7472,-5.5781,0;.1526,-12.5045,0;-1.1802,-11.3937,0;1.4309,-7.4631,0;.1014,-6.3484,0;.4483,-10.7948,0;1.7316,-5.7542,0;5.0357,.4965,0;5.0359,-1.5035,0;-1.7741,-14.814,0;1.7326,-4.0042,0;.4441,-9.0448,0;5.0358,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;-.8388,-12.3391,0;1.7332,-3.0042,0;.44,-7.2948,0;.0011,-3.0032,0;-2.4644,-12.9369,0;-1.1339,-14.0458,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;1.2279,-11.48,0;1.1192,-12.114,0;-.9702,-10.3726,0;-.3663,-10.1514,0;2.5092,-6.4418,0;2.3987,-7.0754,0;.3144,-5.3278,0;.919,-5.1085,0;.587,-12.7522,0;-.015,-12.9756,0;-1.6133,-11.6435,0;-1.5021,-11.0111,0;1.8645,-7.712,0;1.262,-7.9336,0;-.3325,-6.5968,0;-.2194,-5.9648,0;.9403,-10.7058,0;2.2239,-5.6667,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;5.5359,-1.5035,0;5.0359,-2.0035,0;4.5359,-1.5035,0;-1.39,-15.1341,0;-2.1582,-14.4939,0;-2.0942,-15.1981,0;1.2326,-4.0039,0;2.2326,-4.0045,0;-.0559,-9.0459,0;.9441,-9.0436,0;5.5358,-.5035,0;2.8483,.7865,0;2.1663,-2.7544,0;-.0525,-7.3808,0;
Duplicates	DB12725_p0_t1;DB12725_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t1.sdf