CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104064_s0_p7 (4196)

Formula C₂₉H₃₃N₄O₃

MW 485.6

InChIKey BVTOALZLIBJPNB-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 9

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.83

logP 3.5553

PSA 106.15

MR 146.344

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.83333

PM7_Total_Energy_ev -5632.82627

PM7_Electronic_Energy_ev -53458.61051

PM7_Dipole_Debye 28.9529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.721

PM7_LUMO_Energy_ev -3.776

PM7_COSMO_Area_square_ang 506.99

PM7_COSMO_Volue_cubic_ang 603.77

PM7_Electron_Affinity_ev 3.776

PM7_Ionization_Energy_ev 10.721

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -7.2485

PM7_Electronigativity_ev 7.2485

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 7.565263102951764

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

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cc(ccc4C)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(c(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)C

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

InChI_3D 1S/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35)/p+1/t25-/m0/s1

AuxInfo 1/1/N:27,1,2,3,22,23,4,5,24,11,10,6,7,8,9,25,12,28,29,17,16,13,14,15,26,18,21,20,19,31,32,33,30,36,35,34/E:(3,4)(7,8)(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;s15;;;s22;s22;s23;s19s24;s17;s16;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;s31;/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;.4465,7.7011,0;1.3081,7.1935,0;-.4385,6.2086,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-.4268,7.2138,0;1.2963,6.1883,0;.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;2.158,5.6808,0;-1.2861,7.7251,0;-.4723,3.2011,0;-.484,2.2012,0;-2.1455,8.2365,0;.4112,4.6909,0;-2.7305,-.5569,0;-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;-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;1.7437,7.439,0;-.8752,5.965,0;.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;2.4117,6.1116,0;1.9042,5.2499,0;2.5888,5.427,0;-1.0304,8.1548,0;-1.5418,7.2954,0;-.9723,3.207,0;.0277,3.1953,0;-1.8898,8.6662,0;-2.4012,7.8068,0;.8413,4.4358,0;-2.5525,-1.0242,0;-2.5752,8.4922,0;

Duplicates CHEMBL104064_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104064_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104064_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104064_s0_p7.sdf

Formula	C₂₉H₃₃N₄O₃
MW	485.6
InChIKey	BVTOALZLIBJPNB-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	9
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.83
logP	3.5553
PSA	106.15
MR	146.344
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.83333
PM7_Total_Energy_ev	-5632.82627
PM7_Electronic_Energy_ev	-53458.61051
PM7_Dipole_Debye	28.9529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.721
PM7_LUMO_Energy_ev	-3.776
PM7_COSMO_Area_square_ang	506.99
PM7_COSMO_Volue_cubic_ang	603.77
PM7_Electron_Affinity_ev	3.776
PM7_Ionization_Energy_ev	10.721
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-7.2485
PM7_Electronigativity_ev	7.2485
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	7.565263102951764
OPENEYE_Name	[4-methyl-3-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]phenyl]methylammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cc(ccc4C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(c(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)C
InChI	1/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35)/p+1/fC29H33N4O3/h30-32H/q+1
InChI_3D	1S/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35)/p+1/t25-/m0/s1
AuxInfo	1/1/N:27,1,2,3,22,23,4,5,24,11,10,6,7,8,9,25,12,28,29,17,16,13,14,15,26,18,21,20,19,31,32,33,30,36,35,34/E:(3,4)(7,8)(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;s15;;;s22;s22;s23;s19s24;s17;s16;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;s31;/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;.4465,7.7011,0;1.3081,7.1935,0;-.4385,6.2086,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-.4268,7.2138,0;1.2963,6.1883,0;.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;2.158,5.6808,0;-1.2861,7.7251,0;-.4723,3.2011,0;-.484,2.2012,0;-2.1455,8.2365,0;.4112,4.6909,0;-2.7305,-.5569,0;-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;-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;1.7437,7.439,0;-.8752,5.965,0;.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;2.4117,6.1116,0;1.9042,5.2499,0;2.5888,5.427,0;-1.0304,8.1548,0;-1.5418,7.2954,0;-.9723,3.207,0;.0277,3.1953,0;-1.8898,8.6662,0;-2.4012,7.8068,0;.8413,4.4358,0;-2.5525,-1.0242,0;-2.5752,8.4922,0;
Duplicates	CHEMBL104064_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104064_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104064_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104064_s0_p7.sdf