CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107226_s0_p7 (7690)

Formula C₂₇H₃₇N₄O₃

MW 465.61

InChIKey MSWVRXJZRACKRQ-UCOCSSCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 8

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 3.7

logP 3.1027

PSA 106.15

MR 139.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.01008

PM7_Total_Energy_ev -5442.159

PM7_Electronic_Energy_ev -53859.58093

PM7_Dipole_Debye 11.66118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.528

PM7_LUMO_Energy_ev -3.219

PM7_COSMO_Area_square_ang 465.34

PM7_COSMO_Volue_cubic_ang 596.81

PM7_Electron_Affinity_ev 3.219

PM7_Ionization_Energy_ev 11.528

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -7.3735

PM7_Electronigativity_ev 7.3735

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 6.543326784209893

OPENEYE_Name 6-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]hexylammonium

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

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

InChI 1/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/p+1/fC27H37N4O3/h28-30H/q+1

InChI_3D 1S/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/p+1/t24-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,16,24,25,17,4,5,18,6,7,8,9,26,27,19,21,10,11,12,20,15,14,13,29,31,30,28,34,33,32/E:(4,5)(10,11)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s24;s25;s13s19s21;s26;s14s20;s15s27;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;s26;s26;s27;s27;s29;s29;s30;s31;s29;/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;-1.2738,8.7109,0;-1.2855,7.711,0;-1.2621,9.7108,0;-1.2973,6.711,0;-1.2504,10.7108,0;-1.309,5.7111,0;-.484,2.2012,0;-1.2387,11.7107,0;-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;-1.7738,8.7168,0;-.7739,8.705,0;-.7856,7.7051,0;-1.7855,7.7168,0;-1.7621,9.7167,0;-.7622,9.705,0;-.7973,6.7052,0;-1.7972,6.7169,0;-1.7504,10.7166,0;-.7504,10.7049,0;-.809,5.7052,0;-1.8089,5.717,0;-1.7387,11.7165,0;-.7387,11.7048,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;-1.2328,12.2107,0;

Duplicates CHEMBL107226_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p7.sdf

Formula	C₂₇H₃₇N₄O₃
MW	465.61
InChIKey	MSWVRXJZRACKRQ-UCOCSSCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	8
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	3.7
logP	3.1027
PSA	106.15
MR	139.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.01008
PM7_Total_Energy_ev	-5442.159
PM7_Electronic_Energy_ev	-53859.58093
PM7_Dipole_Debye	11.66118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.528
PM7_LUMO_Energy_ev	-3.219
PM7_COSMO_Area_square_ang	465.34
PM7_COSMO_Volue_cubic_ang	596.81
PM7_Electron_Affinity_ev	3.219
PM7_Ionization_Energy_ev	11.528
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-7.3735
PM7_Electronigativity_ev	7.3735
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	6.543326784209893
OPENEYE_Name	6-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]hexylammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)NCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCNC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/p+1/fC27H37N4O3/h28-30H/q+1
InChI_3D	1S/C27H36N4O3/c28-17-7-1-2-8-18-29-25(32)20-31-19-9-6-12-24(27(31)34)30-26(33)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-5,10-11,13-16,24H,1-2,6-9,12,17-20,28H2,(H,29,32)(H,30,33)/p+1/t24-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,16,24,25,17,4,5,18,6,7,8,9,26,27,19,21,10,11,12,20,15,14,13,29,31,30,28,34,33,32/E:(4,5)(10,11)(13,14)(15,16)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s16;s16;s17;s13s18;s15;;s22;s22;s23;s24;s25;s13s19s21;s26;s14s20;s15s27;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;s26;s26;s27;s27;s29;s29;s30;s31;s29;/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;-1.2738,8.7109,0;-1.2855,7.711,0;-1.2621,9.7108,0;-1.2973,6.711,0;-1.2504,10.7108,0;-1.309,5.7111,0;-.484,2.2012,0;-1.2387,11.7107,0;-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;-1.7738,8.7168,0;-.7739,8.705,0;-.7856,7.7051,0;-1.7855,7.7168,0;-1.7621,9.7167,0;-.7622,9.705,0;-.7973,6.7052,0;-1.7972,6.7169,0;-1.7504,10.7166,0;-.7504,10.7049,0;-.809,5.7052,0;-1.8089,5.717,0;-1.7387,11.7165,0;-.7387,11.7048,0;-2.5525,-1.0242,0;-1.7566,4.4663,0;-1.2328,12.2107,0;
Duplicates	CHEMBL107226_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107226_s0_p7.sdf