CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104354_s0_p7 (4517)

Formula C₃₁H₃₅N₄O₃

MW 511.64

InChIKey GXDOALOFPMSEEA-RDCCBDEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.34

logP 4.1243

PSA 106.15

MR 153.844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.25743

PM7_Total_Energy_ev -5906.25104

PM7_Electronic_Energy_ev -60912.21909

PM7_Dipole_Debye 7.83675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.24

PM7_LUMO_Energy_ev -3.097

PM7_COSMO_Area_square_ang 498.45

PM7_COSMO_Volue_cubic_ang 624.13

PM7_Electron_Affinity_ev 3.097

PM7_Ionization_Energy_ev 11.24

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -7.1685

PM7_Electronigativity_ev 7.1685

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 6.310621668918089

OPENEYE_Name [(1~{S})-7-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]tetralin-1-yl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4ccc5c(c4)C(CCC5)[NH3+]

Canonical_SMILES O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc2c(c1)[C@@H]([NH3+])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)/p+1/fC31H35N4O3/h32-34H/q+1

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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-.419,7.2016,0;-.4308,6.2012,0;-2.1753,6.2215,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.2772,7.7181,0;-2.1548,7.2269,0;-1.309,5.7111,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;-1.2639,8.718,0;-2.1259,9.2344,0;;.6361,.776,0;-3.0035,8.7432,0;-1.0058,.0072,0;.4188,1.7552,0;-3.019,7.7357,0;-1.6255,.8001,0;-.4723,3.2011,0;-.484,2.2012,0;-3.3711,6.7997,0;-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;.0177,7.4451,0;-.0011,5.9455,0;-2.6119,5.9779,0;-1.0858,9.1852,0;-.7728,8.6242,0;-2.4418,9.622,0;-1.7988,9.6125,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-3.4971,8.6636,0;-3.1679,9.2154,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-3.5102,7.8289,0;-2.0737,1.0218,0;-.9723,3.207,0;.0277,3.1953,0;-2.9032,6.6236,0;-3.8391,6.9758,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-3.5472,6.3317,0;

Duplicates CHEMBL104354_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p7.sdf

Formula	C₃₁H₃₅N₄O₃
MW	511.64
InChIKey	GXDOALOFPMSEEA-RDCCBDEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.34
logP	4.1243
PSA	106.15
MR	153.844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.25743
PM7_Total_Energy_ev	-5906.25104
PM7_Electronic_Energy_ev	-60912.21909
PM7_Dipole_Debye	7.83675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.24
PM7_LUMO_Energy_ev	-3.097
PM7_COSMO_Area_square_ang	498.45
PM7_COSMO_Volue_cubic_ang	624.13
PM7_Electron_Affinity_ev	3.097
PM7_Ionization_Energy_ev	11.24
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-7.1685
PM7_Electronigativity_ev	7.1685
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	6.310621668918089
OPENEYE_Name	[(1~{S})-7-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]tetralin-1-yl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4ccc5c(c4)C(CCC5)[NH3+]
Canonical_SMILES	O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc2c(c1)[C@@H]([NH3+])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)/p+1/fC31H35N4O3/h32-34H/q+1
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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-.419,7.2016,0;-.4308,6.2012,0;-2.1753,6.2215,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-1.2772,7.7181,0;-2.1548,7.2269,0;-1.309,5.7111,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;-1.2639,8.718,0;-2.1259,9.2344,0;;.6361,.776,0;-3.0035,8.7432,0;-1.0058,.0072,0;.4188,1.7552,0;-3.019,7.7357,0;-1.6255,.8001,0;-.4723,3.2011,0;-.484,2.2012,0;-3.3711,6.7997,0;-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;.0177,7.4451,0;-.0011,5.9455,0;-2.6119,5.9779,0;-1.0858,9.1852,0;-.7728,8.6242,0;-2.4418,9.622,0;-1.7988,9.6125,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-3.4971,8.6636,0;-3.1679,9.2154,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-3.5102,7.8289,0;-2.0737,1.0218,0;-.9723,3.207,0;.0277,3.1953,0;-2.9032,6.6236,0;-3.8391,6.9758,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-3.5472,6.3317,0;
Duplicates	CHEMBL104354_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104354_s0_p7.sdf