CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108791_p7 (9422)

Formula C₂₇H₃₈N₃O₄

MW 468.62

InChIKey MQAARQYZGDXVPR-MGNAOWKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.6829

PSA 115.3

MR 137.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.75929

PM7_Total_Energy_ev -5563.95864

PM7_Electronic_Energy_ev -48532.67315

PM7_Dipole_Debye 30.52553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -3.589

PM7_COSMO_Area_square_ang 524.23

PM7_COSMO_Volue_cubic_ang 588.25

PM7_Electron_Affinity_ev 3.589

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 6.423

PM7_Global_Hardness_ev 3.2115

PM7_Global_Softness_ev 0.31138097462245057

PM7_Chemical_Potential_ev -6.8005

PM7_Electronigativity_ev 6.8005

PM7_Back_Donation_Energy_ev -0.802875

PM7_Electrophilicity_ev 7.200186867507395

OPENEYE_Name [(1~{R},2~{S})-1-(cyclohexylmethyl)-3-[4-[3-(4-ethoxyphenyl)propanoylamino]anilino]-2-hydroxy-3-oxo-propyl]ammonium

SMILES c1cc(ccc1CCC(=O)Nc2ccc(cc2)NC(=O)C(C(CC3CCCCC3)[NH3+])O)OCC

Canonical_SMILES CCOc1ccc(cc1)CCC(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CC1CCCCC1)[NH3+])O

InChI 1/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/p+1/fC27H38N3O4/h28-30H/q+1

InChI_3D 1S/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/p+1/t24-,26+/m1/s1

AuxInfo 1/1/N:21,25,15,16,17,18,19,1,2,22,3,4,5,6,7,8,23,24,9,20,10,11,12,27,13,26,14,28,29,30,31,33,32,34/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s18s19;;s9;s13s22;s20;s21;s14;s24s26;s27;s10s13;s11s14;d13;d14;s26;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s33;s28;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-4.9975,0;-.0015,-4.9975,0;1.7335,-6.0027,0;-.0015,-6.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5,0;.866,-6.5104,0;0,2.0104,0;0,-3,0;1.7321,-8.0104,0;3.0273,-14.2979,0;3.3702,-13.3585,0;2.0434,-14.4764,0;2.7226,-12.5898,0;1.3957,-13.7076,0;1.7321,-12.7604,0;-1.7321,4.0104,0;0,-1,0;0,-2,0;1.7321,-11.0104,0;-.866,3.5104,0;1.7321,-9.0104,0;1.7321,-10.0104,0;.7321,-10.0104,0;.866,-3.5,0;.866,-7.5104,0;-.866,-3.5,0;2.5981,-7.5104,0;2.7321,-9.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-4.7469,0;-.4341,-4.7469,0;2.1673,-6.2514,0;-.4352,-6.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0288,-14.7979,0;3.5198,-14.3842,0;3.8033,-13.6085,0;3.6913,-12.9752,0;1.6111,-14.7276,0;2.2162,-14.9455,0;3.1556,-12.3398,0;2.5525,-12.1196,0;.9612,-13.4602,0;1.0758,-14.0919,0;1.2393,-12.6755,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.2321,-11.0104,0;2.2321,-11.0104,0;-.616,3.9434,0;-1.116,3.0774,0;1.2321,-9.0104,0;2.2321,-10.0104,0;.7321,-10.5104,0;.7321,-9.5104,0;1.299,-3.25,0;.433,-7.7604,0;2.9821,-8.5774,0;.2321,-10.0104,0;

Duplicates CHEMBL108791_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p7.sdf

Formula	C₂₇H₃₈N₃O₄
MW	468.62
InChIKey	MQAARQYZGDXVPR-MGNAOWKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.6829
PSA	115.3
MR	137.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.75929
PM7_Total_Energy_ev	-5563.95864
PM7_Electronic_Energy_ev	-48532.67315
PM7_Dipole_Debye	30.52553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-3.589
PM7_COSMO_Area_square_ang	524.23
PM7_COSMO_Volue_cubic_ang	588.25
PM7_Electron_Affinity_ev	3.589
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	6.423
PM7_Global_Hardness_ev	3.2115
PM7_Global_Softness_ev	0.31138097462245057
PM7_Chemical_Potential_ev	-6.8005
PM7_Electronigativity_ev	6.8005
PM7_Back_Donation_Energy_ev	-0.802875
PM7_Electrophilicity_ev	7.200186867507395
OPENEYE_Name	[(1~{R},2~{S})-1-(cyclohexylmethyl)-3-[4-[3-(4-ethoxyphenyl)propanoylamino]anilino]-2-hydroxy-3-oxo-propyl]ammonium
SMILES	c1cc(ccc1CCC(=O)Nc2ccc(cc2)NC(=O)C(C(CC3CCCCC3)[NH3+])O)OCC
Canonical_SMILES	CCOc1ccc(cc1)CCC(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CC1CCCCC1)[NH3+])O
InChI	1/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/p+1/fC27H38N3O4/h28-30H/q+1
InChI_3D	1S/C27H37N3O4/c1-2-34-23-15-8-19(9-16-23)10-17-25(31)29-21-11-13-22(14-12-21)30-27(33)26(32)24(28)18-20-6-4-3-5-7-20/h8-9,11-16,20,24,26,32H,2-7,10,17-18,28H2,1H3,(H,29,31)(H,30,33)/p+1/t24-,26+/m1/s1
AuxInfo	1/1/N:21,25,15,16,17,18,19,1,2,22,3,4,5,6,7,8,23,24,9,20,10,11,12,27,13,26,14,28,29,30,31,33,32,34/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s18s19;;s9;s13s22;s20;s21;s14;s24s26;s27;s10s13;s11s14;d13;d14;s26;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s33;s28;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-4.9975,0;-.0015,-4.9975,0;1.7335,-6.0027,0;-.0015,-6.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5,0;.866,-6.5104,0;0,2.0104,0;0,-3,0;1.7321,-8.0104,0;3.0273,-14.2979,0;3.3702,-13.3585,0;2.0434,-14.4764,0;2.7226,-12.5898,0;1.3957,-13.7076,0;1.7321,-12.7604,0;-1.7321,4.0104,0;0,-1,0;0,-2,0;1.7321,-11.0104,0;-.866,3.5104,0;1.7321,-9.0104,0;1.7321,-10.0104,0;.7321,-10.0104,0;.866,-3.5,0;.866,-7.5104,0;-.866,-3.5,0;2.5981,-7.5104,0;2.7321,-9.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-4.7469,0;-.4341,-4.7469,0;2.1673,-6.2514,0;-.4352,-6.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0288,-14.7979,0;3.5198,-14.3842,0;3.8033,-13.6085,0;3.6913,-12.9752,0;1.6111,-14.7276,0;2.2162,-14.9455,0;3.1556,-12.3398,0;2.5525,-12.1196,0;.9612,-13.4602,0;1.0758,-14.0919,0;1.2393,-12.6755,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.2321,-11.0104,0;2.2321,-11.0104,0;-.616,3.9434,0;-1.116,3.0774,0;1.2321,-9.0104,0;2.2321,-10.0104,0;.7321,-10.5104,0;.7321,-9.5104,0;1.299,-3.25,0;.433,-7.7604,0;2.9821,-8.5774,0;.2321,-10.0104,0;
Duplicates	CHEMBL108791_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108791_p7.sdf