CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106903_s0_p0 (7327)

Formula C₂₇H₃₀N₄O₄

MW 474.56

InChIKey KYUQDEXJRVERPD-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.9154

PSA 113.76

MR 138.302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.71583

PM7_Total_Energy_ev -5647.47858

PM7_Electronic_Energy_ev -50424.25729

PM7_Dipole_Debye 4.36859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 501.22

PM7_COSMO_Volue_cubic_ang 571.53

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.8213086563307495

OPENEYE_Name ~{N}-[3-(aminomethyl)phenyl]-2-[(3~{S})-3-[[2-(2-naphthyloxy)acetyl]amino]-2-oxo-azepan-1-yl]acetamide

SMILES c1ccc2cc(ccc2c1)OCC(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CN

Canonical_SMILES NCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)COc1ccc2c(c1)cccc2

InChI 1/C27H30N4O4/c28-16-19-6-5-9-22(14-19)29-25(32)17-31-13-4-3-10-24(27(31)34)30-26(33)18-35-23-12-11-20-7-1-2-8-21(20)15-23/h1-2,5-9,11-12,14-15,24H,3-4,10,13,16-18,28H2,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C27H30N4O4/c28-16-19-6-5-9-22(14-19)29-25(32)17-31-13-4-3-10-24(27(31)34)30-26(33)18-35-23-12-11-20-7-1-2-8-21(20)15-23/h1-2,5-9,11-12,14-15,24H,3-4,10,13,16-18,28H2,(H,29,32)(H,30,33)/t24-/m0/s1

AuxInfo 1/1/N:1,2,20,21,3,7,4,5,8,22,6,9,23,11,10,25,26,27,14,12,13,15,16,24,18,19,17,29,30,31,28,33,34,32,35/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;;;;s20;s20;s21;s17s22;s14;s18;s19;s17s23s26;s25;s15s18;s19s24;d17;d18;d19;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s29;s29;s30;s31;/rC:-2.5668,-5.8575,0;-1.932,-5.0775,0;-.4238,7.2137,0;-3.5542,-5.6958,0;-2.2846,-4.1358,0;-4.9013,-4.6009,0;-1.2854,7.7214,0;-.4356,6.2086,0;-5.2605,-3.6625,0;-3.6297,-3.0426,0;-2.1705,6.2289,0;-3.9141,-4.761,0;-3.2783,-3.9818,0;-2.1587,7.2341,0;-1.309,5.7111,0;-4.6247,-2.8833,0;-1.3907,1.7794,0;-.4606,4.2011,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-3.0181,7.7454,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-3.8774,8.2568,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-2.1649,2.4123,0;.4112,4.6909,0;-4.0736,.5367,0;-4.9806,-1.9487,0;-2.3894,-6.325,0;-1.4386,-5.1583,0;.0117,7.4593,0;-3.8696,-6.0837,0;-1.969,-3.748,0;-5.2168,-4.9888,0;-1.2796,8.2213,0;-.0048,5.9548,0;-5.7542,-3.5831,0;-3.3131,-2.6556,0;-2.6071,5.9853,0;.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;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-4.7369,-.8576,0;-3.9614,-1.489,0;-4.3137,8.0125,0;-3.8708,8.7567,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;

Duplicates CHEMBL106903_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p0.sdf

Formula	C₂₇H₃₀N₄O₄
MW	474.56
InChIKey	KYUQDEXJRVERPD-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.9154
PSA	113.76
MR	138.302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.71583
PM7_Total_Energy_ev	-5647.47858
PM7_Electronic_Energy_ev	-50424.25729
PM7_Dipole_Debye	4.36859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	501.22
PM7_COSMO_Volue_cubic_ang	571.53
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.8213086563307495
OPENEYE_Name	~{N}-[3-(aminomethyl)phenyl]-2-[(3~{S})-3-[[2-(2-naphthyloxy)acetyl]amino]-2-oxo-azepan-1-yl]acetamide
SMILES	c1ccc2cc(ccc2c1)OCC(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CN
Canonical_SMILES	NCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)COc1ccc2c(c1)cccc2
InChI	1/C27H30N4O4/c28-16-19-6-5-9-22(14-19)29-25(32)17-31-13-4-3-10-24(27(31)34)30-26(33)18-35-23-12-11-20-7-1-2-8-21(20)15-23/h1-2,5-9,11-12,14-15,24H,3-4,10,13,16-18,28H2,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C27H30N4O4/c28-16-19-6-5-9-22(14-19)29-25(32)17-31-13-4-3-10-24(27(31)34)30-26(33)18-35-23-12-11-20-7-1-2-8-21(20)15-23/h1-2,5-9,11-12,14-15,24H,3-4,10,13,16-18,28H2,(H,29,32)(H,30,33)/t24-/m0/s1
AuxInfo	1/1/N:1,2,20,21,3,7,4,5,8,22,6,9,23,11,10,25,26,27,14,12,13,15,16,24,18,19,17,29,30,31,28,33,34,32,35/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;;;;s20;s20;s21;s17s22;s14;s18;s19;s17s23s26;s25;s15s18;s19s24;d17;d18;d19;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s29;s29;s30;s31;/rC:-2.5668,-5.8575,0;-1.932,-5.0775,0;-.4238,7.2137,0;-3.5542,-5.6958,0;-2.2846,-4.1358,0;-4.9013,-4.6009,0;-1.2854,7.7214,0;-.4356,6.2086,0;-5.2605,-3.6625,0;-3.6297,-3.0426,0;-2.1705,6.2289,0;-3.9141,-4.761,0;-3.2783,-3.9818,0;-2.1587,7.2341,0;-1.309,5.7111,0;-4.6247,-2.8833,0;-1.3907,1.7794,0;-.4606,4.2011,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-3.0181,7.7454,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-3.8774,8.2568,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-2.1649,2.4123,0;.4112,4.6909,0;-4.0736,.5367,0;-4.9806,-1.9487,0;-2.3894,-6.325,0;-1.4386,-5.1583,0;.0117,7.4593,0;-3.8696,-6.0837,0;-1.969,-3.748,0;-5.2168,-4.9888,0;-1.2796,8.2213,0;-.0048,5.9548,0;-5.7542,-3.5831,0;-3.3131,-2.6556,0;-2.6071,5.9853,0;.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;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-4.7369,-.8576,0;-3.9614,-1.489,0;-4.3137,8.0125,0;-3.8708,8.7567,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL106903_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p0.sdf