CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104309_s0_p7 (4463)

Formula C₂₆H₃₅N₄O₃

MW 451.59

InChIKey FYBXPEOTHOMWQT-YEJDCNHTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 2.7126

PSA 106.15

MR 134.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.52528

PM7_Total_Energy_ev -5292.28922

PM7_Electronic_Energy_ev -50794.01004

PM7_Dipole_Debye 5.4905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.429

PM7_LUMO_Energy_ev -3.047

PM7_COSMO_Area_square_ang 461.09

PM7_COSMO_Volue_cubic_ang 568.73

PM7_Electron_Affinity_ev 3.047

PM7_Ionization_Energy_ev 11.429

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -7.238

PM7_Electronigativity_ev 7.238

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 6.250136482939633

OPENEYE_Name 5-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]pentylammonium

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCNC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C26H34N4O3/c27-16-6-2-7-17-28-24(31)19-30-18-8-5-11-23(26(30)33)29-25(32)22-14-12-21(13-15-22)20-9-3-1-4-10-20/h1,3-4,9-10,12-15,23H,2,5-8,11,16-19,27H2,(H,28,31)(H,29,32)/p+1/fC26H35N4O3/h27-29H/q+1

InChI_3D 1S/C26H34N4O3/c27-16-6-2-7-17-28-24(31)19-30-18-8-5-11-23(26(30)33)29-25(32)22-14-12-21(13-15-22)20-9-3-1-4-10-20/h1,3-4,9-10,12-15,23H,2,5-8,11,16-19,27H2,(H,28,31)(H,29,32)/p+1/t23-/m0/s1

AuxInfo 1/1/N:1,22,2,3,16,23,24,17,4,5,18,6,7,8,9,25,26,19,21,10,11,12,20,15,14,13,28,30,29,27,33,32,31/E:(3,4)(9,10)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s24;s13s19s21;s25;s14s20;s15s26;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;s28;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.4723,3.2011,0;.4464,7.6907,0;.4581,8.6906,0;.4347,6.6907,0;.4698,9.6905,0;.423,5.6908,0;-.484,2.2012,0;.4815,10.6905,0;-2.7305,-.5569,0;.4112,4.6909,0;-2.1649,2.4123,0;-4.0736,.5367,0;-1.3207,4.7112,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;.0277,3.1953,0;-.9723,3.207,0;-.0536,7.6965,0;.9464,7.6848,0;.9581,8.6848,0;-.0419,8.6965,0;-.0653,6.6966,0;.9346,6.6849,0;.9698,9.6847,0;-.0302,9.6964,0;-.077,5.6967,0;.9229,5.685,0;.9815,10.6846,0;-.0184,10.6963,0;-2.5525,-1.0242,0;.8413,4.4358,0;.4874,11.1904,0;

Duplicates CHEMBL104309_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104309_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104309_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104309_s0_p7.sdf

Formula	C₂₆H₃₅N₄O₃
MW	451.59
InChIKey	FYBXPEOTHOMWQT-YEJDCNHTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	2.7126
PSA	106.15
MR	134.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.52528
PM7_Total_Energy_ev	-5292.28922
PM7_Electronic_Energy_ev	-50794.01004
PM7_Dipole_Debye	5.4905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.429
PM7_LUMO_Energy_ev	-3.047
PM7_COSMO_Area_square_ang	461.09
PM7_COSMO_Volue_cubic_ang	568.73
PM7_Electron_Affinity_ev	3.047
PM7_Ionization_Energy_ev	11.429
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-7.238
PM7_Electronigativity_ev	7.238
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	6.250136482939633
OPENEYE_Name	5-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]pentylammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCNC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C26H34N4O3/c27-16-6-2-7-17-28-24(31)19-30-18-8-5-11-23(26(30)33)29-25(32)22-14-12-21(13-15-22)20-9-3-1-4-10-20/h1,3-4,9-10,12-15,23H,2,5-8,11,16-19,27H2,(H,28,31)(H,29,32)/p+1/fC26H35N4O3/h27-29H/q+1
InChI_3D	1S/C26H34N4O3/c27-16-6-2-7-17-28-24(31)19-30-18-8-5-11-23(26(30)33)29-25(32)22-14-12-21(13-15-22)20-9-3-1-4-10-20/h1,3-4,9-10,12-15,23H,2,5-8,11,16-19,27H2,(H,28,31)(H,29,32)/p+1/t23-/m0/s1
AuxInfo	1/1/N:1,22,2,3,16,23,24,17,4,5,18,6,7,8,9,25,26,19,21,10,11,12,20,15,14,13,28,30,29,27,33,32,31/E:(3,4)(9,10)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s24;s13s19s21;s25;s14s20;s15s26;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;s28;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.4723,3.2011,0;.4464,7.6907,0;.4581,8.6906,0;.4347,6.6907,0;.4698,9.6905,0;.423,5.6908,0;-.484,2.2012,0;.4815,10.6905,0;-2.7305,-.5569,0;.4112,4.6909,0;-2.1649,2.4123,0;-4.0736,.5367,0;-1.3207,4.7112,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;.0277,3.1953,0;-.9723,3.207,0;-.0536,7.6965,0;.9464,7.6848,0;.9581,8.6848,0;-.0419,8.6965,0;-.0653,6.6966,0;.9346,6.6849,0;.9698,9.6847,0;-.0302,9.6964,0;-.077,5.6967,0;.9229,5.685,0;.9815,10.6846,0;-.0184,10.6963,0;-2.5525,-1.0242,0;.8413,4.4358,0;.4874,11.1904,0;
Duplicates	CHEMBL104309_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104309_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104309_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104309_s0_p7.sdf