CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104354_s0_p0 (4516)

Formula C₃₁H₃₄N₄O₃

MW 510.63

InChIKey GXDOALOFPMSEEA-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

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 1

XLogP3 0

XLogP 4.34

logP 5.5414

PSA 104.53

MR 152.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.81041

PM7_Total_Energy_ev -5898.4191

PM7_Electronic_Energy_ev -57823.38012

PM7_Dipole_Debye 1.96745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 527.84

PM7_COSMO_Volue_cubic_ang 627.97

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.5997562885171677

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

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4ccc5c(c4)C(CCC5)N

Canonical_SMILES O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc2c(c1)[C@@H](N)CCC2

InChI 1/C31H34N4O3/c32-27-10-6-9-23-16-17-25(19-26(23)27)33-29(36)20-35-18-5-4-11-28(31(35)38)34-30(37)24-14-12-22(13-15-24)21-7-2-1-3-8-21/h1-3,7-8,12-17,19,27-28H,4-6,9-11,18,20,32H2,(H,33,36)(H,34,37)/f/h33-34H

InChI_3D 1S/C31H34N4O3/c32-27-10-6-9-23-16-17-25(19-26(23)27)33-29(36)20-35-18-5-4-11-28(31(35)38)34-30(37)24-14-12-22(13-15-24)21-7-2-1-3-8-21/h1-3,7-8,12-17,19,27-28H,4-6,9-11,18,20,32H2,(H,33,36)(H,34,37)/t27-,28-/m0/s1

AuxInfo 1/1/N:1,2,3,24,25,23,4,5,22,26,27,6,7,8,9,10,11,28,12,31,13,14,16,15,18,17,29,30,21,20,19,33,34,35,32,38,37,36/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10;s12d16;s11d12;;s15;;s16;s22;;s24;s23;s24;s25;s17s26;s19s27;s21;s19s28s31;s29;s18s21;s20s30;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s33;s33;s34;s35;/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;-2.1638,7.2221,0;-2.1755,6.2216,0;-.4309,6.2011,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.2937,7.7183,0;-.4278,7.2066,0;-1.309,5.7111,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;-1.2836,8.7183,0;-.4097,9.2143,0;;.6361,.776,0;.4561,8.7027,0;-1.0058,.0072,0;.4188,1.7552,0;.448,7.695,0;-1.6255,.8001,0;-.4723,3.2011,0;-.484,2.2012,0;2.1745,7.9811,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-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;-2.5947,7.4757,0;-2.611,5.9761,0;-.0001,5.9473,0;-1.4507,9.1895,0;-1.7767,8.636,0;-.0848,9.5944,0;-.7279,9.6,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;.9478,8.6116,0;.6316,9.1709,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;.6131,7.2231,0;-2.0737,1.0218,0;.0277,3.1953,0;-.9723,3.207,0;2.4919,7.5947,0;2.3503,8.4491,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;

Duplicates CHEMBL104354_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p0.sdf

Formula	C₃₁H₃₄N₄O₃
MW	510.63
InChIKey	GXDOALOFPMSEEA-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
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	1
XLogP3	0
XLogP	4.34
logP	5.5414
PSA	104.53
MR	152.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.81041
PM7_Total_Energy_ev	-5898.4191
PM7_Electronic_Energy_ev	-57823.38012
PM7_Dipole_Debye	1.96745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	527.84
PM7_COSMO_Volue_cubic_ang	627.97
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.5997562885171677
OPENEYE_Name	~{N}-[(3~{S})-1-[2-[[(4~{S})-4-aminotetralin-6-yl]amino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4ccc5c(c4)C(CCC5)N
Canonical_SMILES	O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc2c(c1)[C@@H](N)CCC2
InChI	1/C31H34N4O3/c32-27-10-6-9-23-16-17-25(19-26(23)27)33-29(36)20-35-18-5-4-11-28(31(35)38)34-30(37)24-14-12-22(13-15-24)21-7-2-1-3-8-21/h1-3,7-8,12-17,19,27-28H,4-6,9-11,18,20,32H2,(H,33,36)(H,34,37)/f/h33-34H
InChI_3D	1S/C31H34N4O3/c32-27-10-6-9-23-16-17-25(19-26(23)27)33-29(36)20-35-18-5-4-11-28(31(35)38)34-30(37)24-14-12-22(13-15-24)21-7-2-1-3-8-21/h1-3,7-8,12-17,19,27-28H,4-6,9-11,18,20,32H2,(H,33,36)(H,34,37)/t27-,28-/m0/s1
AuxInfo	1/1/N:1,2,3,24,25,23,4,5,22,26,27,6,7,8,9,10,11,28,12,31,13,14,16,15,18,17,29,30,21,20,19,33,34,35,32,38,37,36/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10;s12d16;s11d12;;s15;;s16;s22;;s24;s23;s24;s25;s17s26;s19s27;s21;s19s28s31;s29;s18s21;s20s30;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s33;s33;s34;s35;/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;-2.1638,7.2221,0;-2.1755,6.2216,0;-.4309,6.2011,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.2937,7.7183,0;-.4278,7.2066,0;-1.309,5.7111,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;-1.2836,8.7183,0;-.4097,9.2143,0;;.6361,.776,0;.4561,8.7027,0;-1.0058,.0072,0;.4188,1.7552,0;.448,7.695,0;-1.6255,.8001,0;-.4723,3.2011,0;-.484,2.2012,0;2.1745,7.9811,0;-1.3207,4.7112,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.4112,4.6909,0;-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;-2.5947,7.4757,0;-2.611,5.9761,0;-.0001,5.9473,0;-1.4507,9.1895,0;-1.7767,8.636,0;-.0848,9.5944,0;-.7279,9.6,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;.9478,8.6116,0;.6316,9.1709,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;.6131,7.2231,0;-2.0737,1.0218,0;.0277,3.1953,0;-.9723,3.207,0;2.4919,7.5947,0;2.3503,8.4491,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL104354_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p0.sdf