CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189478_p7 (103682)

Formula C₂₇H₃₈N₅O₃

MW 480.63

InChIKey OUTDLTPCQIFKIW-PIJLEOOKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.1631

PSA 100.74

MR 145.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.63893

PM7_Total_Energy_ev -5639.78048

PM7_Electronic_Energy_ev -54358.19834

PM7_Dipole_Debye 17.25681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -3.288

PM7_COSMO_Area_square_ang 504.68

PM7_COSMO_Volue_cubic_ang 600.03

PM7_Electron_Affinity_ev 3.288

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -6.8275

PM7_Electronigativity_ev 6.8275

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 6.584935195649103

OPENEYE_Name 3-[1-[2-[(3~{R},4~{S})-3-[(5-butylisoxazol-3-yl)methyl]piperidin-1-ium-4-yl]acetyl]-4-piperidyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)C(=O)CC4CC[NH2+]CC4Cc5cc(on5)CCCC

Canonical_SMILES CCCCc1onc(c1)C[C@H]1C[NH2+]CC[C@H]1CC(=O)N1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2

InChI 1/C27H37N5O3/c1-2-3-6-23-17-21(30-35-23)15-20-18-28-12-9-19(20)16-26(33)31-13-10-22(11-14-31)32-25-8-5-4-7-24(25)29-27(32)34/h4-5,7-8,17,19-20,22,28H,2-3,6,9-16,18H2,1H3,(H,29,34)/p+1/fC27H38N5O3/h28-29H/q+1

InChI_3D 1S/C27H37N5O3/c1-2-3-6-23-17-21(30-35-23)15-20-18-28-12-9-19(20)16-26(33)31-13-10-22(11-14-31)32-25-8-5-4-7-24(25)29-27(32)34/h4-5,7-8,17,19-20,22,28H,2-3,6,9-16,18H2,1H3,(H,29,34)/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:22,26,27,1,2,24,3,4,12,13,14,15,16,17,23,25,5,18,19,20,8,21,9,6,7,11,10,30,29,28,32,31,34,33,35/E:(10,11)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;;;;;s12;s13;s14;;s12;s18s19;s13s14;;s8s20;s9;s11s19;s22;s24s26;d8;s6s10;s15s18;s7s10s21;s11s16s17;d10;d11;s9s28;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s30;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.5912,-7.5505,0;1.736,0,0;1.736,-1.0071,0;8.4227,-6.9923,0;7.8672,-8.5115,0;3.2858,-.5036,0;5.7858,-4.5806,0;8.8823,-2.547,0;4.1166,-2.5116,0;3.1957,-3.9821,0;9.8655,-2.756,0;4.9685,-3.0452,0;4.0476,-4.5156,0;9.5047,-4.4531,0;8.2153,-3.2921,0;8.5215,-4.2441,0;3.2345,-2.9828,0;5.3963,-11.6571,0;8.4586,-5.9929,0;7.2495,-9.2979,0;6.6693,-4.1121,0;6.014,-10.8707,0;6.6317,-10.0843,0;9.2121,-7.6088,0;2.6938,.311,0;10.1817,-3.7101,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;5.7499,-5.58,0;8.8668,-8.5521,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.1215,-7.379,0;8.4578,-2.2828,0;9.0692,-2.0832,0;3.8084,-2.1179,0;4.4512,-2.1401,0;3.0075,-4.4453,0;2.7069,-3.8767,0;9.882,-2.2563,0;10.3604,-2.6845,0;5.1554,-2.5814,0;5.4579,-3.1477,0;4.3535,-4.9111,0;3.7119,-4.8862,0;9.9277,-4.7197,0;9.3165,-4.9163,0;7.9071,-2.8983,0;8.0262,-4.3127,0;2.7392,-3.0514,0;5.7895,-11.966,0;5.0031,-11.3482,0;5.0874,-12.0503,0;8.9583,-6.0109,0;7.959,-5.975,0;7.6427,-9.6068,0;6.8563,-8.9891,0;6.435,-3.6704,0;6.9036,-4.5538,0;5.6208,-10.5618,0;6.4072,-11.1796,0;7.0249,-10.3932,0;6.2385,-9.7755,0;2.8483,.7865,0;10.6227,-3.4746,0;10.4887,-4.1048,0;

Duplicates ChEBI189478_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189478_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189478_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189478_p7.sdf

Formula	C₂₇H₃₈N₅O₃
MW	480.63
InChIKey	OUTDLTPCQIFKIW-PIJLEOOKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.1631
PSA	100.74
MR	145.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.63893
PM7_Total_Energy_ev	-5639.78048
PM7_Electronic_Energy_ev	-54358.19834
PM7_Dipole_Debye	17.25681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-3.288
PM7_COSMO_Area_square_ang	504.68
PM7_COSMO_Volue_cubic_ang	600.03
PM7_Electron_Affinity_ev	3.288
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-6.8275
PM7_Electronigativity_ev	6.8275
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	6.584935195649103
OPENEYE_Name	3-[1-[2-[(3~{R},4~{S})-3-[(5-butylisoxazol-3-yl)methyl]piperidin-1-ium-4-yl]acetyl]-4-piperidyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)C(=O)CC4CC[NH2+]CC4Cc5cc(on5)CCCC
Canonical_SMILES	CCCCc1onc(c1)C[C@H]1C[NH2+]CC[C@H]1CC(=O)N1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2
InChI	1/C27H37N5O3/c1-2-3-6-23-17-21(30-35-23)15-20-18-28-12-9-19(20)16-26(33)31-13-10-22(11-14-31)32-25-8-5-4-7-24(25)29-27(32)34/h4-5,7-8,17,19-20,22,28H,2-3,6,9-16,18H2,1H3,(H,29,34)/p+1/fC27H38N5O3/h28-29H/q+1
InChI_3D	1S/C27H37N5O3/c1-2-3-6-23-17-21(30-35-23)15-20-18-28-12-9-19(20)16-26(33)31-13-10-22(11-14-31)32-25-8-5-4-7-24(25)29-27(32)34/h4-5,7-8,17,19-20,22,28H,2-3,6,9-16,18H2,1H3,(H,29,34)/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:22,26,27,1,2,24,3,4,12,13,14,15,16,17,23,25,5,18,19,20,8,21,9,6,7,11,10,30,29,28,32,31,34,33,35/E:(10,11)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;;;;;s12;s13;s14;;s12;s18s19;s13s14;;s8s20;s9;s11s19;s22;s24s26;d8;s6s10;s15s18;s7s10s21;s11s16s17;d10;d11;s9s28;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s30;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.5912,-7.5505,0;1.736,0,0;1.736,-1.0071,0;8.4227,-6.9923,0;7.8672,-8.5115,0;3.2858,-.5036,0;5.7858,-4.5806,0;8.8823,-2.547,0;4.1166,-2.5116,0;3.1957,-3.9821,0;9.8655,-2.756,0;4.9685,-3.0452,0;4.0476,-4.5156,0;9.5047,-4.4531,0;8.2153,-3.2921,0;8.5215,-4.2441,0;3.2345,-2.9828,0;5.3963,-11.6571,0;8.4586,-5.9929,0;7.2495,-9.2979,0;6.6693,-4.1121,0;6.014,-10.8707,0;6.6317,-10.0843,0;9.2121,-7.6088,0;2.6938,.311,0;10.1817,-3.7101,0;2.6938,-1.3184,0;4.9383,-4.0499,0;4.2858,-.5035,0;5.7499,-5.58,0;8.8668,-8.5521,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.1215,-7.379,0;8.4578,-2.2828,0;9.0692,-2.0832,0;3.8084,-2.1179,0;4.4512,-2.1401,0;3.0075,-4.4453,0;2.7069,-3.8767,0;9.882,-2.2563,0;10.3604,-2.6845,0;5.1554,-2.5814,0;5.4579,-3.1477,0;4.3535,-4.9111,0;3.7119,-4.8862,0;9.9277,-4.7197,0;9.3165,-4.9163,0;7.9071,-2.8983,0;8.0262,-4.3127,0;2.7392,-3.0514,0;5.7895,-11.966,0;5.0031,-11.3482,0;5.0874,-12.0503,0;8.9583,-6.0109,0;7.959,-5.975,0;7.6427,-9.6068,0;6.8563,-8.9891,0;6.435,-3.6704,0;6.9036,-4.5538,0;5.6208,-10.5618,0;6.4072,-11.1796,0;7.0249,-10.3932,0;6.2385,-9.7755,0;2.8483,.7865,0;10.6227,-3.4746,0;10.4887,-4.1048,0;
Duplicates	ChEBI189478_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189478_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189478_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189478_p7.sdf