CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107690_s0_p7 (8224)

Formula C₂₉H₃₃N₄O₃

MW 485.6

InChIKey ABSGECIJVBAYGR-LMRWWZHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.1982

PSA 95.12

MR 146.279

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.37568

PM7_Total_Energy_ev -5632.82358

PM7_Electronic_Energy_ev -55948.4029

PM7_Dipole_Debye 7.32739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.375

PM7_LUMO_Energy_ev -3.128

PM7_COSMO_Area_square_ang 475.73

PM7_COSMO_Volue_cubic_ang 596.75

PM7_Electron_Affinity_ev 3.128

PM7_Ionization_Energy_ev 11.375

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -7.2515

PM7_Electronigativity_ev 7.2515

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 6.376167363889899

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

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/p+1/fC29H33N4O3/h30-32H/q+1

InChI_3D 1S/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/p+1/t26-/m0/s1

AuxInfo 1/1/N:27,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,28,29,17,14,15,16,18,26,21,20,19,33,31,32,30,36,35,34/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;s17;s21;s19s25s29;s18s21;s20s26;s27s28;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;s27;s28;s28;s29;s29;s31;s32;s33;s33;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-.4268,7.2138,0;-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;.4465,7.7011,0;-.4385,6.2086,0;1.2963,6.1883,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;1.3081,7.1935,0;.423,5.6908,0;-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;3.9215,8.6667,0;2.1792,7.6845,0;-.4723,3.2011,0;-.484,2.2012,0;.4112,4.6909,0;-2.7305,-.5569,0;3.0503,8.1756,0;-2.1649,2.4123,0;-4.0736,.5367,0;-1.3207,4.7112,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-.8564,7.4695,0;-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;.4524,8.201,0;-.8752,5.965,0;1.7272,5.9345,0;.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;4.167,8.2312,0;3.6759,9.1023,0;4.357,8.9123,0;2.4248,7.249,0;1.9337,8.1201,0;.0277,3.1953,0;-.9723,3.207,0;.8413,4.4358,0;-2.5525,-1.0242,0;2.8048,8.6112,0;3.2959,7.7401,0;

Duplicates CHEMBL107690_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p7.sdf

Formula	C₂₉H₃₃N₄O₃
MW	485.6
InChIKey	ABSGECIJVBAYGR-LMRWWZHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.1982
PSA	95.12
MR	146.279
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.37568
PM7_Total_Energy_ev	-5632.82358
PM7_Electronic_Energy_ev	-55948.4029
PM7_Dipole_Debye	7.32739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.375
PM7_LUMO_Energy_ev	-3.128
PM7_COSMO_Area_square_ang	475.73
PM7_COSMO_Volue_cubic_ang	596.75
PM7_Electron_Affinity_ev	3.128
PM7_Ionization_Energy_ev	11.375
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-7.2515
PM7_Electronigativity_ev	7.2515
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	6.376167363889899
OPENEYE_Name	methyl-[[3-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]phenyl]methyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/p+1/fC29H33N4O3/h30-32H/q+1
InChI_3D	1S/C29H32N4O3/c1-30-19-21-8-7-11-25(18-21)31-27(34)20-33-17-6-5-12-26(29(33)36)32-28(35)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-4,7-11,13-16,18,26,30H,5-6,12,17,19-20H2,1H3,(H,31,34)(H,32,35)/p+1/t26-/m0/s1
AuxInfo	1/1/N:27,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,28,29,17,14,15,16,18,26,21,20,19,33,31,32,30,36,35,34/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;s17;s21;s19s25s29;s18s21;s20s26;s27s28;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;s27;s28;s28;s29;s29;s31;s32;s33;s33;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-.4268,7.2138,0;-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;.4465,7.7011,0;-.4385,6.2086,0;1.2963,6.1883,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;1.3081,7.1935,0;.423,5.6908,0;-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;3.9215,8.6667,0;2.1792,7.6845,0;-.4723,3.2011,0;-.484,2.2012,0;.4112,4.6909,0;-2.7305,-.5569,0;3.0503,8.1756,0;-2.1649,2.4123,0;-4.0736,.5367,0;-1.3207,4.7112,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-.8564,7.4695,0;-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;.4524,8.201,0;-.8752,5.965,0;1.7272,5.9345,0;.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;4.167,8.2312,0;3.6759,9.1023,0;4.357,8.9123,0;2.4248,7.249,0;1.9337,8.1201,0;.0277,3.1953,0;-.9723,3.207,0;.8413,4.4358,0;-2.5525,-1.0242,0;2.8048,8.6112,0;3.2959,7.7401,0;
Duplicates	CHEMBL107690_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107690_s0_p7.sdf