CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107226_s0_p0 (7689)

Formula C₂₇H₃₆N₄O₃

MW 464.61

InChIKey MSWVRXJZRACKRQ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.5198

PSA 104.53

MR 137.971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.829

PM7_Total_Energy_ev -5434.47998

PM7_Electronic_Energy_ev -53287.09863

PM7_Dipole_Debye 3.77304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 461.37

PM7_COSMO_Volue_cubic_ang 605.97

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.939675344036697

OPENEYE_Name ~{N}-[(3~{S})-1-[2-(6-aminohexylamino)-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCCCCN

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

InChI 1/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/t24-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,16,24,25,17,4,5,18,6,7,8,9,26,27,19,21,10,11,12,20,15,14,13,29,31,30,28,34,33,32/E:(4,5)(10,11)(13,14)(15,16)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s24;s25;s13s19s21;s26;s14s20;s15s27;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;s27;s27;s29;s29;s30;s31;/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;.4581,8.6906,0;.4464,7.6907,0;.4698,9.6905,0;.4347,6.6907,0;.4815,10.6905,0;.423,5.6908,0;-.484,2.2012,0;.4932,11.6904,0;-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;.9581,8.6848,0;-.0419,8.6965,0;-.0536,7.6965,0;.9464,7.6848,0;.9698,9.6847,0;-.0302,9.6964,0;-.0653,6.6966,0;.9346,6.6849,0;.9815,10.6846,0;-.0184,10.6963,0;-.077,5.6967,0;.9229,5.685,0;.9291,11.9353,0;.0632,11.9455,0;-2.5525,-1.0242,0;.8413,4.4358,0;

Duplicates CHEMBL107226_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p0.sdf

Formula	C₂₇H₃₆N₄O₃
MW	464.61
InChIKey	MSWVRXJZRACKRQ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.5198
PSA	104.53
MR	137.971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.829
PM7_Total_Energy_ev	-5434.47998
PM7_Electronic_Energy_ev	-53287.09863
PM7_Dipole_Debye	3.77304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	461.37
PM7_COSMO_Volue_cubic_ang	605.97
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.939675344036697
OPENEYE_Name	~{N}-[(3~{S})-1-[2-(6-aminohexylamino)-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCCCCN
Canonical_SMILES	NCCCCCCNC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/t24-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,16,24,25,17,4,5,18,6,7,8,9,26,27,19,21,10,11,12,20,15,14,13,29,31,30,28,34,33,32/E:(4,5)(10,11)(13,14)(15,16)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s24;s25;s13s19s21;s26;s14s20;s15s27;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;s27;s27;s29;s29;s30;s31;/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;.4581,8.6906,0;.4464,7.6907,0;.4698,9.6905,0;.4347,6.6907,0;.4815,10.6905,0;.423,5.6908,0;-.484,2.2012,0;.4932,11.6904,0;-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;.9581,8.6848,0;-.0419,8.6965,0;-.0536,7.6965,0;.9464,7.6848,0;.9698,9.6847,0;-.0302,9.6964,0;-.0653,6.6966,0;.9346,6.6849,0;.9815,10.6846,0;-.0184,10.6963,0;-.077,5.6967,0;.9229,5.685,0;.9291,11.9353,0;.0632,11.9455,0;-2.5525,-1.0242,0;.8413,4.4358,0;
Duplicates	CHEMBL107226_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p0.sdf