CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185650 (2527447)

Formula C₂₉H₃₃N₃O₄

MW 487.6

InChIKey RXCJIHABHLUPJA-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 6.8249

PSA 79.9

MR 143.417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.56719

PM7_Total_Energy_ev -5747.32968

PM7_Electronic_Energy_ev -57791.18385

PM7_Dipole_Debye 4.28711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.286

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 482.87

PM7_COSMO_Volue_cubic_ang 610.41

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.286

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.2165

PM7_Electronigativity_ev 4.2165

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.1844049944710653

OPENEYE_Name benzyl ~{N}-[(2~{S},3~{S},4~{S})-1-(isopropylcarbamoyl)-6-methoxy-3-methyl-2-phenyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate

SMILES c1ccc(cc1)C2C(C(c3cc(ccc3N2C(=O)NC(C)C)OC)NC(=O)OCc4ccccc4)C

Canonical_SMILES COc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@@H]([C@H](N2C(=O)NC(C)C)c1ccccc1)C

InChI 1/C29H33N3O4/c1-19(2)30-28(33)32-25-16-15-23(35-4)17-24(25)26(20(3)27(32)22-13-9-6-10-14-22)31-29(34)36-18-21-11-7-5-8-12-21/h5-17,19-20,26-27H,18H2,1-4H3,(H,30,33)(H,31,34)/f/h30-31H

InChI_3D 1S/C29H33N3O4/c1-19(2)30-28(33)32-25-16-15-23(35-4)17-24(25)26(20(3)27(32)22-13-9-6-10-14-22)31-29(34)36-18-21-11-7-5-8-12-21/h5-17,19-20,26-27H,18H2,1-4H3,(H,30,33)(H,31,34)/t20-,26-,27-/m0/s1

AuxInfo 1/1/N:25,26,24,27,2,1,5,6,3,4,9,10,7,8,12,11,13,28,29,23,16,14,18,15,17,22,21,19,20,31,32,30,33,34,35,36/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;;;s14;s15;s21s22;s23;;;;s16;s25s26;s17s19s21;s19s29;s20s22;d19;d20;s18s27;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s32;/rC:4.791,4.5276,0;2.6168,-7.3204,0;5.4317,3.7598,0;3.8047,4.3625,0;1.9764,-6.5523,0;3.6031,-7.1555,0;5.0825,2.8172,0;3.4556,3.4199,0;2.3259,-5.6098,0;3.9526,-6.213,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;4.0927,2.6424,0;1.7371,0,0;3.3158,-5.4354,0;1.7414,1.0089,0;;2.6154,2.5125,0;3.373,-2.7903,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;5.2055,.2877,0;1.7567,5.015,0;.7538,4.0179,0;-1.732,-.0025,0;3.6634,-4.4978,0;1.7538,4.015,0;2.6125,1.5125,0;1.7508,3.015,0;3.7207,-1.8526,0;3.4829,3.01,0;2.3871,-2.958,0;-.8653,-.5013,0;4.0111,-3.5602,0;4.9647,4.9965,0;2.4429,-7.7892,0;5.9245,3.8445,0;3.4861,4.7478,0;1.4836,-6.6368,0;3.9216,-7.5409,0;5.4029,2.4333,0;2.9624,3.3373,0;2.0056,-5.2258,0;4.4458,-6.1306,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9768,.9121,0;2.2806,-.8867,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;1.2567,5.0165,0;2.2567,5.0136,0;1.7581,5.515,0;.7523,3.5179,0;.7552,4.5179,0;.2538,4.0194,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.1946,-4.3239,0;4.1322,-4.6716,0;2.2538,4.0136,0;1.3171,2.7663,0;4.2136,-1.7688,0;

Duplicates CHEMBL5185650

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185650.sdf

Formula	C₂₉H₃₃N₃O₄
MW	487.6
InChIKey	RXCJIHABHLUPJA-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	6.8249
PSA	79.9
MR	143.417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.56719
PM7_Total_Energy_ev	-5747.32968
PM7_Electronic_Energy_ev	-57791.18385
PM7_Dipole_Debye	4.28711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.286
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	482.87
PM7_COSMO_Volue_cubic_ang	610.41
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.286
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.2165
PM7_Electronigativity_ev	4.2165
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.1844049944710653
OPENEYE_Name	benzyl ~{N}-[(2~{S},3~{S},4~{S})-1-(isopropylcarbamoyl)-6-methoxy-3-methyl-2-phenyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
SMILES	c1ccc(cc1)C2C(C(c3cc(ccc3N2C(=O)NC(C)C)OC)NC(=O)OCc4ccccc4)C
Canonical_SMILES	COc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@@H]([C@H](N2C(=O)NC(C)C)c1ccccc1)C
InChI	1/C29H33N3O4/c1-19(2)30-28(33)32-25-16-15-23(35-4)17-24(25)26(20(3)27(32)22-13-9-6-10-14-22)31-29(34)36-18-21-11-7-5-8-12-21/h5-17,19-20,26-27H,18H2,1-4H3,(H,30,33)(H,31,34)/f/h30-31H
InChI_3D	1S/C29H33N3O4/c1-19(2)30-28(33)32-25-16-15-23(35-4)17-24(25)26(20(3)27(32)22-13-9-6-10-14-22)31-29(34)36-18-21-11-7-5-8-12-21/h5-17,19-20,26-27H,18H2,1-4H3,(H,30,33)(H,31,34)/t20-,26-,27-/m0/s1
AuxInfo	1/1/N:25,26,24,27,2,1,5,6,3,4,9,10,7,8,12,11,13,28,29,23,16,14,18,15,17,22,21,19,20,31,32,30,33,34,35,36/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;;;s14;s15;s21s22;s23;;;;s16;s25s26;s17s19s21;s19s29;s20s22;d19;d20;s18s27;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s32;/rC:4.791,4.5276,0;2.6168,-7.3204,0;5.4317,3.7598,0;3.8047,4.3625,0;1.9764,-6.5523,0;3.6031,-7.1555,0;5.0825,2.8172,0;3.4556,3.4199,0;2.3259,-5.6098,0;3.9526,-6.213,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;4.0927,2.6424,0;1.7371,0,0;3.3158,-5.4354,0;1.7414,1.0089,0;;2.6154,2.5125,0;3.373,-2.7903,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;5.2055,.2877,0;1.7567,5.015,0;.7538,4.0179,0;-1.732,-.0025,0;3.6634,-4.4978,0;1.7538,4.015,0;2.6125,1.5125,0;1.7508,3.015,0;3.7207,-1.8526,0;3.4829,3.01,0;2.3871,-2.958,0;-.8653,-.5013,0;4.0111,-3.5602,0;4.9647,4.9965,0;2.4429,-7.7892,0;5.9245,3.8445,0;3.4861,4.7478,0;1.4836,-6.6368,0;3.9216,-7.5409,0;5.4029,2.4333,0;2.9624,3.3373,0;2.0056,-5.2258,0;4.4458,-6.1306,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9768,.9121,0;2.2806,-.8867,0;3.6487,-.4782,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;1.2567,5.0165,0;2.2567,5.0136,0;1.7581,5.515,0;.7523,3.5179,0;.7552,4.5179,0;.2538,4.0194,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.1946,-4.3239,0;4.1322,-4.6716,0;2.2538,4.0136,0;1.3171,2.7663,0;4.2136,-1.7688,0;
Duplicates	CHEMBL5185650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185650.sdf