CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12725_p7_t0 (10513)

Formula C₂₅H₃₈N₅O₃

MW 456.61

InChIKey MZOITCJKGUIQEI-NSXXGFGHNA-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 33.59734

PM7_Total_Energy_ev -5395.37203

PM7_Electronic_Energy_ev -49129.43468

PM7_Dipole_Debye 12.15618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.963

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 497.51

PM7_COSMO_Volue_cubic_ang 573.14

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 10.963

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -7.286

PM7_Electronigativity_ev 7.286

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 7.218628773456622

OPENEYE_Name methyl 4-[[4-[[(2-isopropyl-3~{H}-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-ium-1-yl]methyl]piperidine-1-carboxylate

SMILES c1cc(c2c(c1)nc([nH]2)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)c1cccc2c1[nH]c(n2)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/h26,28-29H/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:20,21,22,1,2,3,12,13,10,11,16,17,14,15,24,23,25,19,18,4,5,6,7,8,9,30,26,27,29,28,31,32,33/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;;;s10;s11;s12;s13;s10s11;s12s13;;;;s18;s19;s7s20s21;s5d7;s6s7;s9s14s15;s16s17s23;s8s24;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;s30;s29;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,2.5137,0;3.2085,13.1186,0;.9341,11.7424,0;2.2675,10.6323,0;-.3437,6.7021,0;.9865,5.5881,0;1.5772,12.5149,0;2.9106,11.4049,0;.3017,7.4727,0;1.6319,6.3588,0;1.2825,10.805,0;.002,5.7637,0;5.0357,1.5023,0;5.0359,-.4977,0;3.5026,14.8255,0;1.2876,9.055,0;.002,4.0137,0;5.0358,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;2.5687,12.3501,0;1.2927,7.305,0;.002,3.0137,0;1.734,3.0137,0;4.194,12.9488,0;2.8628,14.057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.5025,11.4898,0;.6108,12.1238,0;2.7012,10.3836,0;2.0974,10.1621,0;-.776,6.4508,0;-.6658,7.0845,0;1.4195,5.3381,0;.815,5.1185,0;1.1427,12.7624,0;1.7445,12.9861,0;3.3436,11.6549,0;3.2327,11.0225,0;-.132,7.7215,0;.4704,7.9434,0;2.0656,6.6075,0;1.9529,5.9755,0;.7905,10.7158,0;-.4903,5.6759,0;4.5357,1.5023,0;5.5357,1.5023,0;5.0357,2.0023,0;5.5359,-.4977,0;4.5359,-.4977,0;5.0359,-.9977,0;3.1183,15.1454,0;3.8869,14.5056,0;3.8225,15.2098,0;1.7876,9.0565,0;.7876,9.0535,0;.502,4.0137,0;-.498,4.0137,0;5.5358,.5023,0;2.8483,1.7923,0;-.431,2.7637,0;1.7852,7.3913,0;

Duplicates DB12725_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p7_t0.sdf

Formula	C₂₅H₃₈N₅O₃
MW	456.61
InChIKey	MZOITCJKGUIQEI-NSXXGFGHNA-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	33.59734
PM7_Total_Energy_ev	-5395.37203
PM7_Electronic_Energy_ev	-49129.43468
PM7_Dipole_Debye	12.15618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.963
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	497.51
PM7_COSMO_Volue_cubic_ang	573.14
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	10.963
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-7.286
PM7_Electronigativity_ev	7.286
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	7.218628773456622
OPENEYE_Name	methyl 4-[[4-[[(2-isopropyl-3~{H}-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-ium-1-yl]methyl]piperidine-1-carboxylate
SMILES	c1cc(c2c(c1)nc([nH]2)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)c1cccc2c1[nH]c(n2)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/h26,28-29H/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:20,21,22,1,2,3,12,13,10,11,16,17,14,15,24,23,25,19,18,4,5,6,7,8,9,30,26,27,29,28,31,32,33/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;;;;;s10;s11;s12;s13;s10s11;s12s13;;;;s18;s19;s7s20s21;s5d7;s6s7;s9s14s15;s16s17s23;s8s24;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;s30;s29;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,2.5137,0;3.2085,13.1186,0;.9341,11.7424,0;2.2675,10.6323,0;-.3437,6.7021,0;.9865,5.5881,0;1.5772,12.5149,0;2.9106,11.4049,0;.3017,7.4727,0;1.6319,6.3588,0;1.2825,10.805,0;.002,5.7637,0;5.0357,1.5023,0;5.0359,-.4977,0;3.5026,14.8255,0;1.2876,9.055,0;.002,4.0137,0;5.0358,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;2.5687,12.3501,0;1.2927,7.305,0;.002,3.0137,0;1.734,3.0137,0;4.194,12.9488,0;2.8628,14.057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.5025,11.4898,0;.6108,12.1238,0;2.7012,10.3836,0;2.0974,10.1621,0;-.776,6.4508,0;-.6658,7.0845,0;1.4195,5.3381,0;.815,5.1185,0;1.1427,12.7624,0;1.7445,12.9861,0;3.3436,11.6549,0;3.2327,11.0225,0;-.132,7.7215,0;.4704,7.9434,0;2.0656,6.6075,0;1.9529,5.9755,0;.7905,10.7158,0;-.4903,5.6759,0;4.5357,1.5023,0;5.5357,1.5023,0;5.0357,2.0023,0;5.5359,-.4977,0;4.5359,-.4977,0;5.0359,-.9977,0;3.1183,15.1454,0;3.8869,14.5056,0;3.8225,15.2098,0;1.7876,9.0565,0;.7876,9.0535,0;.502,4.0137,0;-.498,4.0137,0;5.5358,.5023,0;2.8483,1.7923,0;-.431,2.7637,0;1.7852,7.3913,0;
Duplicates	DB12725_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p7_t0.sdf