CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107476_s0_p7 (7980)

Formula C₂₅H₃₃N₄O₃

MW 437.56

InChIKey OHWMOKHJOBUTEB-FBYDRGQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 6

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 2.71

logP 2.3225

PSA 106.15

MR 129.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.11306

PM7_Total_Energy_ev -5142.34163

PM7_Electronic_Energy_ev -48128.77503

PM7_Dipole_Debye 6.48265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -3.083

PM7_COSMO_Area_square_ang 445.17

PM7_COSMO_Volue_cubic_ang 542.87

PM7_Electron_Affinity_ev 3.083

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -7.2445

PM7_Electronigativity_ev 7.2445

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 6.305752763426649

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

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

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

InChI 1/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/p+1/fC25H33N4O3/h26-28H/q+1

InChI_3D 1S/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/p+1/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,16,22,23,17,4,5,18,6,7,8,9,24,25,19,21,10,11,12,20,15,14,13,27,29,28,26,32,31,30/E:(2,3)(8,9)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s13s19s21;s24;s14s20;s15s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s27;/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;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-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;-.4723,3.2011,0;-1.2855,7.711,0;-1.2973,6.711,0;-1.2738,8.7109,0;-1.309,5.7111,0;-.484,2.2012,0;-1.2621,9.7108,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-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;.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;.0277,3.1953,0;-.9723,3.207,0;-1.7855,7.7168,0;-.7856,7.7051,0;-.7973,6.7052,0;-1.7972,6.7169,0;-1.7738,8.7168,0;-.7739,8.705,0;-.809,5.7052,0;-1.8089,5.717,0;-1.7621,9.7167,0;-.7622,9.705,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;-1.2563,10.2108,0;

Duplicates CHEMBL107476_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p7.sdf

Formula	C₂₅H₃₃N₄O₃
MW	437.56
InChIKey	OHWMOKHJOBUTEB-FBYDRGQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	6
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	2.71
logP	2.3225
PSA	106.15
MR	129.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.11306
PM7_Total_Energy_ev	-5142.34163
PM7_Electronic_Energy_ev	-48128.77503
PM7_Dipole_Debye	6.48265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-3.083
PM7_COSMO_Area_square_ang	445.17
PM7_COSMO_Volue_cubic_ang	542.87
PM7_Electron_Affinity_ev	3.083
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-7.2445
PM7_Electronigativity_ev	7.2445
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	6.305752763426649
OPENEYE_Name	4-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]butylammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/p+1/fC25H33N4O3/h26-28H/q+1
InChI_3D	1S/C25H32N4O3/c26-15-5-6-16-27-23(30)18-29-17-7-4-10-22(25(29)32)28-24(31)21-13-11-20(12-14-21)19-8-2-1-3-9-19/h1-3,8-9,11-14,22H,4-7,10,15-18,26H2,(H,27,30)(H,28,31)/p+1/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,16,22,23,17,4,5,18,6,7,8,9,24,25,19,21,10,11,12,20,15,14,13,27,29,28,26,32,31,30/E:(2,3)(8,9)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s13s19s21;s24;s14s20;s15s25;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s27;/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;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-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;-.4723,3.2011,0;-1.2855,7.711,0;-1.2973,6.711,0;-1.2738,8.7109,0;-1.309,5.7111,0;-.484,2.2012,0;-1.2621,9.7108,0;-2.7305,-.5569,0;-1.3207,4.7112,0;-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;.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;.0277,3.1953,0;-.9723,3.207,0;-1.7855,7.7168,0;-.7856,7.7051,0;-.7973,6.7052,0;-1.7972,6.7169,0;-1.7738,8.7168,0;-.7739,8.705,0;-.809,5.7052,0;-1.8089,5.717,0;-1.7621,9.7167,0;-.7622,9.705,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;-1.2563,10.2108,0;
Duplicates	CHEMBL107476_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107476_s0_p7.sdf