CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104601_s0_p0 (4781)

Formula C₂₉H₃₂N₄O₃

MW 484.6

InChIKey SPUMOMONDFBSFE-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 10

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 3.62

logP 4.5929

PSA 104.53

MR 144.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.42961

PM7_Total_Energy_ev -5625.57693

PM7_Electronic_Energy_ev -55803.04097

PM7_Dipole_Debye 4.57633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 476.56

PM7_COSMO_Volue_cubic_ang 620.82

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 2.4958770875281298

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

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CN

Canonical_SMILES NCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)Cc1ccc(cc1)c1ccccc1

InChI 1/C29H32N4O3/c30-19-22-7-6-10-25(17-22)31-28(35)20-33-16-5-4-11-26(29(33)36)32-27(34)18-21-12-14-24(15-13-21)23-8-2-1-3-9-23/h1-3,6-10,12-15,17,26H,4-5,11,16,18-20,30H2,(H,31,35)(H,32,34)/f/h31-32H

InChI_3D 1S/C29H32N4O3/c30-19-22-7-6-10-25(17-22)31-28(35)20-33-16-5-4-11-26(29(33)36)32-27(34)18-21-12-14-24(15-13-21)23-8-2-1-3-9-23/h1-3,6-10,12-15,17,26H,4-5,11,16,18-20,30H2,(H,31,35)(H,32,34)/t26-/m0/s1

AuxInfo 1/1/N:1,2,3,22,23,4,9,5,6,12,24,10,11,7,8,25,13,27,28,29,16,17,14,15,18,26,20,21,19,31,32,33,30,35,36,34/E:(2,3)(8,9)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;s4;;d5s6;s7d8s14;s10d11;s9d13;d12s13;;;;;s22;s22;s23;s19s24;s16s20;s17;s21;s19s25s29;s28;s18s21;s20s26;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;/rC:-8.1508,-5.8421,0;-7.1639,-6.0041,0;-8.5093,-4.9086,0;-.4238,7.2137,0;-6.5292,-5.2246,0;-7.8746,-4.1291,0;-5.2631,-3.6697,0;-6.6085,-2.5742,0;-1.2854,7.7214,0;-4.6284,-2.8902,0;-5.9738,-1.7947,0;-.4356,6.2086,0;-2.1705,6.2289,0;-6.8814,-4.2831,0;-6.25,-3.5077,0;-4.9806,-1.9487,0;-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;-4.3491,-1.1733,0;-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;-8.4665,-6.2298,0;-6.9867,-6.4716,0;-9.0031,-4.8297,0;.0117,7.4593,0;-6.0358,-5.3056,0;-8.0539,-3.6623,0;-5.0859,-4.1372,0;-7.1023,-2.4953,0;-1.2796,8.2213,0;-4.135,-2.9712,0;-6.1531,-1.3279,0;-.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;-3.9614,-1.489,0;-4.7369,-.8576,0;-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 CHEMBL104601_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104601_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104601_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104601_s0_p0.sdf

Formula	C₂₉H₃₂N₄O₃
MW	484.6
InChIKey	SPUMOMONDFBSFE-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	10
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	3.62
logP	4.5929
PSA	104.53
MR	144.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.42961
PM7_Total_Energy_ev	-5625.57693
PM7_Electronic_Energy_ev	-55803.04097
PM7_Dipole_Debye	4.57633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	476.56
PM7_COSMO_Volue_cubic_ang	620.82
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	2.4958770875281298
OPENEYE_Name	~{N}-[(3~{S})-1-[2-[3-(aminomethyl)anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-2-(4-phenylphenyl)acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)CN
Canonical_SMILES	NCc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)Cc1ccc(cc1)c1ccccc1
InChI	1/C29H32N4O3/c30-19-22-7-6-10-25(17-22)31-28(35)20-33-16-5-4-11-26(29(33)36)32-27(34)18-21-12-14-24(15-13-21)23-8-2-1-3-9-23/h1-3,6-10,12-15,17,26H,4-5,11,16,18-20,30H2,(H,31,35)(H,32,34)/f/h31-32H
InChI_3D	1S/C29H32N4O3/c30-19-22-7-6-10-25(17-22)31-28(35)20-33-16-5-4-11-26(29(33)36)32-27(34)18-21-12-14-24(15-13-21)23-8-2-1-3-9-23/h1-3,6-10,12-15,17,26H,4-5,11,16,18-20,30H2,(H,31,35)(H,32,34)/t26-/m0/s1
AuxInfo	1/1/N:1,2,3,22,23,4,9,5,6,12,24,10,11,7,8,25,13,27,28,29,16,17,14,15,18,26,20,21,19,31,32,33,30,35,36,34/E:(2,3)(8,9)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;s4;;d5s6;s7d8s14;s10d11;s9d13;d12s13;;;;;s22;s22;s23;s19s24;s16s20;s17;s21;s19s25s29;s28;s18s21;s20s26;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;/rC:-8.1508,-5.8421,0;-7.1639,-6.0041,0;-8.5093,-4.9086,0;-.4238,7.2137,0;-6.5292,-5.2246,0;-7.8746,-4.1291,0;-5.2631,-3.6697,0;-6.6085,-2.5742,0;-1.2854,7.7214,0;-4.6284,-2.8902,0;-5.9738,-1.7947,0;-.4356,6.2086,0;-2.1705,6.2289,0;-6.8814,-4.2831,0;-6.25,-3.5077,0;-4.9806,-1.9487,0;-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;-4.3491,-1.1733,0;-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;-8.4665,-6.2298,0;-6.9867,-6.4716,0;-9.0031,-4.8297,0;.0117,7.4593,0;-6.0358,-5.3056,0;-8.0539,-3.6623,0;-5.0859,-4.1372,0;-7.1023,-2.4953,0;-1.2796,8.2213,0;-4.135,-2.9712,0;-6.1531,-1.3279,0;-.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;-3.9614,-1.489,0;-4.7369,-.8576,0;-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	CHEMBL104601_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104601_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104601_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104601_s0_p0.sdf