CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106903_s0_p7 (7328)

Formula C₂₇H₃₁N₄O₄

MW 475.57

InChIKey KYUQDEXJRVERPD-MHJHOUHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.4983

PSA 115.38

MR 139.56

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.54773

PM7_Total_Energy_ev -5655.41816

PM7_Electronic_Energy_ev -55520.67965

PM7_Dipole_Debye 5.47339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.359

PM7_LUMO_Energy_ev -3.491

PM7_COSMO_Area_square_ang 455.75

PM7_COSMO_Volue_cubic_ang 573.22

PM7_Electron_Affinity_ev 3.491

PM7_Ionization_Energy_ev 11.359

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -7.425

PM7_Electronigativity_ev 7.425

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 7.006942679206914

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

SMILES c1ccc2cc(ccc2c1)OCC(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc(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)/p+1/fC27H31N4O4/h28-30H/q+1

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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.6626,8.1289,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-4.1739,7.2696,0;-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;-4.0923,8.3846,0;-3.4069,8.5586,0;.0277,3.1953,0;-.9723,3.207,0;-4.7369,-.8576,0;-3.9614,-1.489,0;-3.7443,7.0139,0;-4.6036,7.5252,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-4.4296,6.8399,0;

Duplicates CHEMBL106903_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p7.sdf

Formula	C₂₇H₃₁N₄O₄
MW	475.57
InChIKey	KYUQDEXJRVERPD-MHJHOUHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.4983
PSA	115.38
MR	139.56
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.54773
PM7_Total_Energy_ev	-5655.41816
PM7_Electronic_Energy_ev	-55520.67965
PM7_Dipole_Debye	5.47339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.359
PM7_LUMO_Energy_ev	-3.491
PM7_COSMO_Area_square_ang	455.75
PM7_COSMO_Volue_cubic_ang	573.22
PM7_Electron_Affinity_ev	3.491
PM7_Ionization_Energy_ev	11.359
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-7.425
PM7_Electronigativity_ev	7.425
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	7.006942679206914
OPENEYE_Name	[3-[[2-[(3~{S})-3-[[2-(2-naphthyloxy)acetyl]amino]-2-oxo-azepan-1-yl]acetyl]amino]phenyl]methylammonium
SMILES	c1ccc2cc(ccc2c1)OCC(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc(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)/p+1/fC27H31N4O4/h28-30H/q+1
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)/p+1/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.6626,8.1289,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-4.1739,7.2696,0;-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;-4.0923,8.3846,0;-3.4069,8.5586,0;.0277,3.1953,0;-.9723,3.207,0;-4.7369,-.8576,0;-3.9614,-1.489,0;-3.7443,7.0139,0;-4.6036,7.5252,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-4.4296,6.8399,0;
Duplicates	CHEMBL106903_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106903_s0_p7.sdf