CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104434_s0_p7 (4608)

Formula C₂₈H₃₁N₄O₃

MW 471.58

InChIKey UXHIDRCQIZSUSM-CAIONQCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

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 3.53

logP 3.2469

PSA 106.15

MR 141.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.21601

PM7_Total_Energy_ev -5483.05204

PM7_Electronic_Energy_ev -52410.00504

PM7_Dipole_Debye 3.26681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.457

PM7_LUMO_Energy_ev -3.172

PM7_COSMO_Area_square_ang 472.19

PM7_COSMO_Volue_cubic_ang 572.76

PM7_Electron_Affinity_ev 3.172

PM7_Ionization_Energy_ev 11.457

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -7.3145

PM7_Electronigativity_ev 7.3145

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 6.457683796016898

OPENEYE_Name [2-[[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)Nc4ccccc4C[NH3+]

Canonical_SMILES [NH3+]Cc1ccccc1NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C28H30N4O3/c29-18-23-10-4-5-11-24(23)30-26(33)19-32-17-7-6-12-25(28(32)35)31-27(34)22-15-13-21(14-16-22)20-8-2-1-3-9-20/h1-5,8-11,13-16,25H,6-7,12,17-19,29H2,(H,30,33)(H,31,34)/p+1/fC28H31N4O3/h29-31H/q+1

InChI_3D 1S/C28H30N4O3/c29-18-23-10-4-5-11-24(23)30-26(33)19-32-17-7-6-12-25(28(32)35)31-27(34)22-15-13-21(14-16-22)20-8-2-1-3-9-20/h1-5,8-11,13-16,25H,6-7,12,17-19,29H2,(H,30,33)(H,31,34)/p+1/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,22,23,6,7,12,13,24,8,9,10,11,25,27,28,14,15,16,17,18,26,21,20,19,30,31,32,29,35,34,33/E:(2,3)(8,9)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;;s16;;;s22;s22;s23;s19s24;s17;s21;s19s25s28;s27;s18s21;s20s26;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;s28;s28;s30;s30;s31;s32;s30;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-1.2854,7.7214,0;-.4238,7.2137,0;-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;-2.1587,7.2341,0;-.4356,6.2086,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-2.1705,6.2289,0;-1.309,5.7111,0;-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;-3.0437,5.7417,0;-.4723,3.2011,0;-.484,2.2012,0;-3.917,5.2544,0;-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;-1.2796,8.2213,0;.0117,7.4593,0;-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;-2.5884,7.4897,0;-.0048,5.9548,0;.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;-3.2874,6.1783,0;-2.8001,5.3051,0;.0277,3.1953,0;-.9723,3.207,0;-4.1606,5.6911,0;-3.6734,4.8178,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-4.3536,5.0108,0;

Duplicates CHEMBL104434_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104434_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104434_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104434_s0_p7.sdf

Formula	C₂₈H₃₁N₄O₃
MW	471.58
InChIKey	UXHIDRCQIZSUSM-CAIONQCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
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	3.53
logP	3.2469
PSA	106.15
MR	141.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.21601
PM7_Total_Energy_ev	-5483.05204
PM7_Electronic_Energy_ev	-52410.00504
PM7_Dipole_Debye	3.26681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.457
PM7_LUMO_Energy_ev	-3.172
PM7_COSMO_Area_square_ang	472.19
PM7_COSMO_Volue_cubic_ang	572.76
PM7_Electron_Affinity_ev	3.172
PM7_Ionization_Energy_ev	11.457
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-7.3145
PM7_Electronigativity_ev	7.3145
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	6.457683796016898
OPENEYE_Name	[2-[[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)Nc4ccccc4C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccccc1NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C28H30N4O3/c29-18-23-10-4-5-11-24(23)30-26(33)19-32-17-7-6-12-25(28(32)35)31-27(34)22-15-13-21(14-16-22)20-8-2-1-3-9-20/h1-5,8-11,13-16,25H,6-7,12,17-19,29H2,(H,30,33)(H,31,34)/p+1/fC28H31N4O3/h29-31H/q+1
InChI_3D	1S/C28H30N4O3/c29-18-23-10-4-5-11-24(23)30-26(33)19-32-17-7-6-12-25(28(32)35)31-27(34)22-15-13-21(14-16-22)20-8-2-1-3-9-20/h1-5,8-11,13-16,25H,6-7,12,17-19,29H2,(H,30,33)(H,31,34)/p+1/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,22,23,6,7,12,13,24,8,9,10,11,25,27,28,14,15,16,17,18,26,21,20,19,30,31,32,29,35,34,33/E:(2,3)(8,9)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9s14;s10d11;d12;d13s17;;s16;;;s22;s22;s23;s19s24;s17;s21;s19s25s28;s27;s18s21;s20s26;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;s28;s28;s30;s30;s31;s32;s30;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-1.2854,7.7214,0;-.4238,7.2137,0;-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;-2.1587,7.2341,0;-.4356,6.2086,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;-2.1705,6.2289,0;-1.309,5.7111,0;-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;-3.0437,5.7417,0;-.4723,3.2011,0;-.484,2.2012,0;-3.917,5.2544,0;-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;-1.2796,8.2213,0;.0117,7.4593,0;-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;-2.5884,7.4897,0;-.0048,5.9548,0;.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;-3.2874,6.1783,0;-2.8001,5.3051,0;.0277,3.1953,0;-.9723,3.207,0;-4.1606,5.6911,0;-3.6734,4.8178,0;-1.7566,4.4663,0;-2.5525,-1.0242,0;-4.3536,5.0108,0;
Duplicates	CHEMBL104434_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104434_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104434_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104434_s0_p7.sdf