CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104220_s0_p0 (4367)

Formula C₂₉H₃₂N₄O₃

MW 484.6

InChIKey LAUMXWXWFPYGQQ-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

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 3.83

logP 4.9724

PSA 104.53

MR 145.086

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.94574

PM7_Total_Energy_ev -5625.68275

PM7_Electronic_Energy_ev -52226.64963

PM7_Dipole_Debye 3.53244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 520.96

PM7_COSMO_Volue_cubic_ang 596.96

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.713471907402942

OPENEYE_Name ~{N}-[(3~{S})-1-[2-[3-(aminomethyl)anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-(p-tolyl)benzamide

SMILES c1cc(cc(c1)NC(=O)CN2C(=O)C(CCCC2)NC(=O)c3ccc(cc3)c4ccc(cc4)C)CN

Canonical_SMILES NCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccc(cc1)C

InChI 1/C29H32N4O3/c1-20-8-10-22(11-9-20)23-12-14-24(15-13-23)28(35)32-26-7-2-3-16-33(29(26)36)19-27(34)31-25-6-4-5-21(17-25)18-30/h4-6,8-15,17,26H,2-3,7,16,18-19,30H2,1H3,(H,31,34)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H32N4O3/c1-20-8-10-22(11-9-20)23-12-14-24(15-13-23)28(35)32-26-7-2-3-16-33(29(26)36)19-27(34)31-25-6-4-5-21(17-25)18-30/h4-6,8-15,17,26H,2-3,7,16,18-19,30H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1

AuxInfo 1/1/N:27,22,23,1,8,11,24,9,10,4,5,2,3,6,7,25,12,28,29,16,17,14,13,15,18,26,21,20,19,31,32,33,30,36,35,34/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;s1;;s2d3;s4d5s13;s6d7;s9d10;s8d12;d11s12;;s15;;;s22;s22;s23;s19s24;s16;s17;s21;s19s25s29;s28;s18s21;s20s26;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;/rC:-.4238,7.2137,0;-5.9771,-1.7987,0;-4.6317,-2.8942,0;-5.8914,-4.4412,0;-7.2368,-3.3457,0;-5.3424,-1.0192,0;-3.997,-2.1147,0;-1.2854,7.7214,0;-6.5261,-5.2207,0;-7.8715,-4.1252,0;-.4356,6.2086,0;-2.1705,6.2289,0;-5.6185,-2.7322,0;-6.25,-3.5077,0;-4.3491,-1.1733,0;-7.5193,-5.0666,0;-2.1587,7.2341,0;-1.309,5.7111,0;-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;-8.1508,-5.8421,0;-3.0181,7.7454,0;-.4723,3.2011,0;-.484,2.2012,0;-3.8774,8.2568,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;.0117,7.4593,0;-6.4709,-1.7199,0;-4.4545,-3.3617,0;-5.3976,-4.5201,0;-7.414,-2.8782,0;-5.5217,-.5525,0;-3.5036,-2.1957,0;-1.2796,8.2213,0;-6.3468,-5.6874,0;-8.3649,-4.0442,0;-.0048,5.9548,0;-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;-7.763,-6.1578,0;-8.5385,-5.5264,0;-8.4665,-6.2298,0;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-4.3137,8.0125,0;-3.8708,8.7567,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;

Duplicates CHEMBL104220_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104220_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104220_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104220_s0_p0.sdf

Formula	C₂₉H₃₂N₄O₃
MW	484.6
InChIKey	LAUMXWXWFPYGQQ-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
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	3.83
logP	4.9724
PSA	104.53
MR	145.086
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.94574
PM7_Total_Energy_ev	-5625.68275
PM7_Electronic_Energy_ev	-52226.64963
PM7_Dipole_Debye	3.53244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	520.96
PM7_COSMO_Volue_cubic_ang	596.96
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.713471907402942
OPENEYE_Name	~{N}-[(3~{S})-1-[2-[3-(aminomethyl)anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-(p-tolyl)benzamide
SMILES	c1cc(cc(c1)NC(=O)CN2C(=O)C(CCCC2)NC(=O)c3ccc(cc3)c4ccc(cc4)C)CN
Canonical_SMILES	NCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccc(cc1)C
InChI	1/C29H32N4O3/c1-20-8-10-22(11-9-20)23-12-14-24(15-13-23)28(35)32-26-7-2-3-16-33(29(26)36)19-27(34)31-25-6-4-5-21(17-25)18-30/h4-6,8-15,17,26H,2-3,7,16,18-19,30H2,1H3,(H,31,34)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H32N4O3/c1-20-8-10-22(11-9-20)23-12-14-24(15-13-23)28(35)32-26-7-2-3-16-33(29(26)36)19-27(34)31-25-6-4-5-21(17-25)18-30/h4-6,8-15,17,26H,2-3,7,16,18-19,30H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
AuxInfo	1/1/N:27,22,23,1,8,11,24,9,10,4,5,2,3,6,7,25,12,28,29,16,17,14,13,15,18,26,21,20,19,31,32,33,30,36,35,34/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;s1;;s2d3;s4d5s13;s6d7;s9d10;s8d12;d11s12;;s15;;;s22;s22;s23;s19s24;s16;s17;s21;s19s25s29;s28;s18s21;s20s26;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;/rC:-.4238,7.2137,0;-5.9771,-1.7987,0;-4.6317,-2.8942,0;-5.8914,-4.4412,0;-7.2368,-3.3457,0;-5.3424,-1.0192,0;-3.997,-2.1147,0;-1.2854,7.7214,0;-6.5261,-5.2207,0;-7.8715,-4.1252,0;-.4356,6.2086,0;-2.1705,6.2289,0;-5.6185,-2.7322,0;-6.25,-3.5077,0;-4.3491,-1.1733,0;-7.5193,-5.0666,0;-2.1587,7.2341,0;-1.309,5.7111,0;-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;-8.1508,-5.8421,0;-3.0181,7.7454,0;-.4723,3.2011,0;-.484,2.2012,0;-3.8774,8.2568,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;.0117,7.4593,0;-6.4709,-1.7199,0;-4.4545,-3.3617,0;-5.3976,-4.5201,0;-7.414,-2.8782,0;-5.5217,-.5525,0;-3.5036,-2.1957,0;-1.2796,8.2213,0;-6.3468,-5.6874,0;-8.3649,-4.0442,0;-.0048,5.9548,0;-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;-7.763,-6.1578,0;-8.5385,-5.5264,0;-8.4665,-6.2298,0;-3.2737,7.3157,0;-2.7624,8.1751,0;.0277,3.1953,0;-.9723,3.207,0;-4.3137,8.0125,0;-3.8708,8.7567,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL104220_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104220_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104220_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104220_s0_p0.sdf