CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107129_p7 (7578)

Formula C₃₄H₅₂N₅O₅

MW 610.82

InChIKey CWGYJBGNFPFHHN-ISROWJHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 3.52

logP 4.3089

PSA 139.77

MR 183.877

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.54908

PM7_Total_Energy_ev -7280.80033

PM7_Electronic_Energy_ev -77644.47809

PM7_Dipole_Debye 27.43756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.448

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 626.05

PM7_COSMO_Volue_cubic_ang 795.74

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 10.448

PM7_Energy_Gap_ev 6.816

PM7_Global_Hardness_ev 3.408

PM7_Global_Softness_ev 0.2934272300469484

PM7_Chemical_Potential_ev -7.04

PM7_Electronigativity_ev 7.04

PM7_Back_Donation_Energy_ev -0.852

PM7_Electrophilicity_ev 7.271361502347418

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(COc2ccc(c3c2CCC(=O)N3)O)O)NC4CCN(CC4)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(c2c1CCC(=O)N2)O)O

InChI 1/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/p+1/fC34H52N5O5/h35-36,38H/q+1

InChI_3D 1S/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/p+1/t28-/m0/s1

AuxInfo 1/1/N:22,24,25,26,27,28,29,1,2,3,4,15,6,5,16,23,17,18,31,30,19,20,32,33,8,10,21,34,7,12,11,13,9,14,39,38,37,35,36,43,42,40,41,44/E:(8,9)(10,11)(17,18)(21,22)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s7;s13s15;;;s17;s18;s17s18;;s8;s22;s24;s25;s26;s27;s28;s23;s29;;;s32s33;s9s13;s14s19s20;s10s21;s14s31;s30s32;d13;d14;s12;s34;s11s33;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;s39;s42;s43;s39;/rC:-6.0518,-4.5042,0;-5.1827,-6.0058,0;-6.9218,-5.0077,0;-6.0527,-6.5093,0;;0,1.0089,0;1.7371,0,0;-5.1867,-5.0058,0;1.7414,1.0089,0;-6.9266,-6.0128,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;-12.2732,-6.1634,0;2.6039,-.5053,0;3.4805,-.0073,0;-9.9493,-4.8725,0;-9.6478,-6.5811,0;-10.9392,-5.0472,0;-10.6377,-6.7558,0;-9.3086,-5.6404,0;-20.4935,-8.4931,0;-4.3212,-4.5049,0;-19.5087,-8.3194,0;-18.5239,-8.1456,0;-17.5391,-7.9719,0;-16.5543,-7.7982,0;-15.5695,-7.6244,0;-14.5847,-7.4507,0;-3.4557,-4.0039,0;-13.5999,-7.2769,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-11.2884,-5.9897,0;-7.7921,-6.5138,0;-12.6152,-7.1032,0;-2.5902,-3.503,0;4.3535,1.4968,0;-12.9161,-5.3975,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-6.0516,-4.0042,0;-4.7491,-6.2547,0;-7.3543,-4.7569,0;-6.0507,-7.0093,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-9.5158,-4.6233,0;-10.1199,-4.4025,0;-9.6473,-7.0811,0;-9.1552,-6.6669,0;-10.9383,-4.5472,0;-11.4313,-4.9585,0;-11.0697,-7.0075,0;-10.4658,-7.2253,0;-8.9869,-5.2576,0;-20.4066,-8.9855,0;-20.5803,-8.0007,0;-20.9859,-8.58,0;-4.0707,-4.9376,0;-4.5716,-4.0721,0;-19.5956,-7.827,0;-19.4218,-8.8118,0;-18.6108,-7.6533,0;-18.437,-8.638,0;-17.626,-7.4795,0;-17.4522,-8.4643,0;-16.6412,-7.3058,0;-16.4674,-8.2905,0;-15.6564,-7.132,0;-15.4826,-8.1168,0;-14.6716,-6.9583,0;-14.4979,-7.9431,0;-3.2052,-4.4367,0;-3.7061,-3.5712,0;-13.6868,-6.7845,0;-13.5131,-7.7693,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-7.7916,-7.0138,0;-12.2937,-7.4862,0;-2.3397,-3.9357,0;.4377,2.7685,0;-.6078,-3.7999,0;-2.8407,-3.0703,0;

Duplicates CHEMBL107129_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p7.sdf

Formula	C₃₄H₅₂N₅O₅
MW	610.82
InChIKey	CWGYJBGNFPFHHN-ISROWJHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	3.52
logP	4.3089
PSA	139.77
MR	183.877
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.54908
PM7_Total_Energy_ev	-7280.80033
PM7_Electronic_Energy_ev	-77644.47809
PM7_Dipole_Debye	27.43756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.448
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	626.05
PM7_COSMO_Volue_cubic_ang	795.74
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	10.448
PM7_Energy_Gap_ev	6.816
PM7_Global_Hardness_ev	3.408
PM7_Global_Softness_ev	0.2934272300469484
PM7_Chemical_Potential_ev	-7.04
PM7_Electronigativity_ev	7.04
PM7_Back_Donation_Energy_ev	-0.852
PM7_Electrophilicity_ev	7.271361502347418
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(c3c2CCC(=O)N3)O)O)NC4CCN(CC4)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(c2c1CCC(=O)N2)O)O
InChI	1/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/p+1/fC34H52N5O5/h35-36,38H/q+1
InChI_3D	1S/C34H51N5O5/c1-2-3-4-5-6-7-19-36-34(43)39-21-17-27(18-22-39)37-26-10-8-25(9-11-26)16-20-35-23-28(40)24-44-31-14-13-30(41)33-29(31)12-15-32(42)38-33/h8-11,13-14,27-28,35,37,40-41H,2-7,12,15-24H2,1H3,(H,36,43)(H,38,42)/p+1/t28-/m0/s1
AuxInfo	1/1/N:22,24,25,26,27,28,29,1,2,3,4,15,6,5,16,23,17,18,31,30,19,20,32,33,8,10,21,34,7,12,11,13,9,14,39,38,37,35,36,43,42,40,41,44/E:(8,9)(10,11)(17,18)(21,22)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s7;s13s15;;;s17;s18;s17s18;;s8;s22;s24;s25;s26;s27;s28;s23;s29;;;s32s33;s9s13;s14s19s20;s10s21;s14s31;s30s32;d13;d14;s12;s34;s11s33;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;s39;s42;s43;s39;/rC:-6.0518,-4.5042,0;-5.1827,-6.0058,0;-6.9218,-5.0077,0;-6.0527,-6.5093,0;;0,1.0089,0;1.7371,0,0;-5.1867,-5.0058,0;1.7414,1.0089,0;-6.9266,-6.0128,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;-12.2732,-6.1634,0;2.6039,-.5053,0;3.4805,-.0073,0;-9.9493,-4.8725,0;-9.6478,-6.5811,0;-10.9392,-5.0472,0;-10.6377,-6.7558,0;-9.3086,-5.6404,0;-20.4935,-8.4931,0;-4.3212,-4.5049,0;-19.5087,-8.3194,0;-18.5239,-8.1456,0;-17.5391,-7.9719,0;-16.5543,-7.7982,0;-15.5695,-7.6244,0;-14.5847,-7.4507,0;-3.4557,-4.0039,0;-13.5999,-7.2769,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;2.6125,1.5125,0;-11.2884,-5.9897,0;-7.7921,-6.5138,0;-12.6152,-7.1032,0;-2.5902,-3.503,0;4.3535,1.4968,0;-12.9161,-5.3975,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-6.0516,-4.0042,0;-4.7491,-6.2547,0;-7.3543,-4.7569,0;-6.0507,-7.0093,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-9.5158,-4.6233,0;-10.1199,-4.4025,0;-9.6473,-7.0811,0;-9.1552,-6.6669,0;-10.9383,-4.5472,0;-11.4313,-4.9585,0;-11.0697,-7.0075,0;-10.4658,-7.2253,0;-8.9869,-5.2576,0;-20.4066,-8.9855,0;-20.5803,-8.0007,0;-20.9859,-8.58,0;-4.0707,-4.9376,0;-4.5716,-4.0721,0;-19.5956,-7.827,0;-19.4218,-8.8118,0;-18.6108,-7.6533,0;-18.437,-8.638,0;-17.626,-7.4795,0;-17.4522,-8.4643,0;-16.6412,-7.3058,0;-16.4674,-8.2905,0;-15.6564,-7.132,0;-15.4826,-8.1168,0;-14.6716,-6.9583,0;-14.4979,-7.9431,0;-3.2052,-4.4367,0;-3.7061,-3.5712,0;-13.6868,-6.7845,0;-13.5131,-7.7693,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-7.7916,-7.0138,0;-12.2937,-7.4862,0;-2.3397,-3.9357,0;.4377,2.7685,0;-.6078,-3.7999,0;-2.8407,-3.0703,0;
Duplicates	CHEMBL107129_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107129_p7.sdf