CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12725_p0_t0 (10511)

Formula C₂₅H₃₇N₅O₃

MW 455.6

InChIKey MZOITCJKGUIQEI-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.8732

PSA 90.56

MR 137.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.74082

PM7_Total_Energy_ev -5387.96701

PM7_Electronic_Energy_ev -48365.17764

PM7_Dipole_Debye 2.14923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 497.37

PM7_COSMO_Volue_cubic_ang 571.03

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.839399501246883

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

SMILES c1cc(c2c(c1)nc([nH]2)C(C)C)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)OC

Canonical_SMILES COC(=O)N1CCC(CC1)CN1CCC(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)/f/h26,28H

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)

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.868,3.2637,0;3.0584,13.1737,0;3.9259,10.6608,0;2.1909,10.6608,0;-.3437,7.4521,0;.9865,6.3381,0;3.9259,11.666,0;2.1909,11.666,0;.3017,8.2227,0;1.6319,7.1088,0;3.0584,10.1633,0;.002,6.5137,0;5.0357,1.5023,0;5.0359,-.4977,0;3.9244,14.6737,0;1.9348,8.8217,0;.002,4.7637,0;5.0358,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0584,12.1737,0;1.2927,8.055,0;.002,3.7637,0;1.734,3.7637,0;2.1923,13.6737,0;3.9244,13.6737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.096,10.1907,0;4.4184,10.7472,0;1.6984,10.7472,0;2.0208,10.1907,0;-.776,7.2008,0;-.6658,7.8345,0;1.4195,6.0881,0;.815,5.8685,0;4.4181,11.5782,0;4.0987,12.1352,0;2.018,12.1352,0;1.6986,11.5782,0;-.132,8.4715,0;.4704,8.6934,0;2.0656,7.3575,0;1.9529,6.7255,0;3.3794,9.78,0;-.4903,6.4259,0;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;4.4244,14.6737,0;3.4244,14.6737,0;3.9244,15.1737,0;2.3181,8.5006,0;1.5515,9.1427,0;.502,4.7637,0;-.498,4.7637,0;5.5358,.5023,0;2.8483,1.7923,0;-.431,3.5137,0;

Duplicates DB12725_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t0.sdf

Formula	C₂₅H₃₇N₅O₃
MW	455.6
InChIKey	MZOITCJKGUIQEI-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.8732
PSA	90.56
MR	137.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.74082
PM7_Total_Energy_ev	-5387.96701
PM7_Electronic_Energy_ev	-48365.17764
PM7_Dipole_Debye	2.14923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	497.37
PM7_COSMO_Volue_cubic_ang	571.03
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.839399501246883
OPENEYE_Name	methyl 4-[[4-[[(2-isopropyl-3~{H}-benzimidazole-4-carbonyl)amino]methyl]-1-piperidyl]methyl]piperidine-1-carboxylate
SMILES	c1cc(c2c(c1)nc([nH]2)C(C)C)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)OC
Canonical_SMILES	COC(=O)N1CCC(CC1)CN1CCC(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)/f/h26,28H
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)
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.868,3.2637,0;3.0584,13.1737,0;3.9259,10.6608,0;2.1909,10.6608,0;-.3437,7.4521,0;.9865,6.3381,0;3.9259,11.666,0;2.1909,11.666,0;.3017,8.2227,0;1.6319,7.1088,0;3.0584,10.1633,0;.002,6.5137,0;5.0357,1.5023,0;5.0359,-.4977,0;3.9244,14.6737,0;1.9348,8.8217,0;.002,4.7637,0;5.0358,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0584,12.1737,0;1.2927,8.055,0;.002,3.7637,0;1.734,3.7637,0;2.1923,13.6737,0;3.9244,13.6737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.096,10.1907,0;4.4184,10.7472,0;1.6984,10.7472,0;2.0208,10.1907,0;-.776,7.2008,0;-.6658,7.8345,0;1.4195,6.0881,0;.815,5.8685,0;4.4181,11.5782,0;4.0987,12.1352,0;2.018,12.1352,0;1.6986,11.5782,0;-.132,8.4715,0;.4704,8.6934,0;2.0656,7.3575,0;1.9529,6.7255,0;3.3794,9.78,0;-.4903,6.4259,0;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;4.4244,14.6737,0;3.4244,14.6737,0;3.9244,15.1737,0;2.3181,8.5006,0;1.5515,9.1427,0;.502,4.7637,0;-.498,4.7637,0;5.5358,.5023,0;2.8483,1.7923,0;-.431,3.5137,0;
Duplicates	DB12725_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12725_p0_t0.sdf