CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190065_p0 (2532240)

Formula C₂₇H₃₆N₄O₂

MW 448.61

InChIKey JUACWTBEXKUOOV-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.464

PSA 82.69

MR 140.368

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.89607

PM7_Total_Energy_ev -5139.07586

PM7_Electronic_Energy_ev -48880.23161

PM7_Dipole_Debye 4.6623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 472.64

PM7_COSMO_Volue_cubic_ang 564.72

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.4736650639111217

OPENEYE_Name 8-amino-2-(4-hydroxy-4-methyl-cyclohexyl)-5-[4-[[(1~{S},2~{R})-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)(C)O)N)CN5CCCC5C

Canonical_SMILES C[C@@H]1CCCN1Cc1ccc(cc1)c1cnc(c2c1CCN(C2=O)[C@@H]1CC[C@](CC1)(C)O)N

InChI 1/C27H36N4O2/c1-18-4-3-14-30(18)17-19-5-7-20(8-6-19)23-16-29-25(28)24-22(23)11-15-31(26(24)32)21-9-12-27(2,33)13-10-21/h5-8,16,18,21,33H,3-4,9-15,17H2,1-2H3,(H2,28,29)/f/h28H2

InChI_3D 1S/C27H36N4O2/c1-18-4-3-14-30(18)17-19-5-7-20(8-6-19)23-16-29-25(28)24-22(23)11-15-31(26(24)32)21-9-12-27(2,33)13-10-21/h5-8,16,18,21,33H,3-4,9-15,17H2,1-2H3,(H2,28,29)/t18-,21-,27+/m1/s1

AuxInfo 1/1/N:25,26,14,17,3,4,1,2,15,16,13,18,19,21,20,5,27,23,10,6,22,9,7,8,11,12,24,31,28,30,29,32,33/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;s7d8;s3d4;s8;s8;s9;;;;s14;s15;s16;s13;s14;s15s16;s17;s18s19;s23;s24;s10;s5d11;s12s20s22;s21s23s27;s11;d12;s24;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s31;s31;s33;/rC:.8699,-2.2466,0;-.8651,-2.2484,0;.871,-3.2518,0;-.864,-3.2536,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.004,-3.7604,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;-.4945,-8.0528,0;5.1207,2.5322,0;3.4941,3.1359,0;.507,-8.0532,0;5.4704,3.4746,0;3.8438,4.0782,0;2.6098,.492,0;-.8006,-7.1008,0;4.1343,2.3676,0;.8192,-7.1016,0;4.8338,4.2524,0;1.3205,-6.2363,0;6.3565,5.1148,0;.0051,-4.7604,0;-.8707,1.5082,0;2.6141,1.5007,0;.007,-6.5104,0;0,3.0178,0;1.7447,3.0118,0;4.2424,5.8994,0;1.3023,-1.9955,0;-1.298,-1.9983,0;1.305,-3.5,0;-1.2975,-3.5028,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;-.4429,-8.5501,0;-.9839,-8.1556,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;.9958,-8.1582,0;.4541,-8.5504,0;5.9014,3.221,0;5.7957,3.8543,0;3.845,4.5782,0;3.3518,4.1672,0;3.1026,.5763,0;2.778,.0211,0;-1.2576,-7.3037,0;-1.051,-6.6681,0;4.3019,1.8965,0;1.2755,-7.3059,0;.8879,-5.9856,0;1.7531,-6.487,0;1.5712,-5.8037,0;6.6029,4.6798,0;6.1101,5.5499,0;6.7916,5.3612,0;.5051,-4.7599,0;-.4949,-4.7609,0;-.433,3.2678,0;.433,3.2678,0;4.5654,6.2811,0;

Duplicates CHEMBL5190065_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p0.sdf

Formula	C₂₇H₃₆N₄O₂
MW	448.61
InChIKey	JUACWTBEXKUOOV-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.464
PSA	82.69
MR	140.368
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.89607
PM7_Total_Energy_ev	-5139.07586
PM7_Electronic_Energy_ev	-48880.23161
PM7_Dipole_Debye	4.6623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	472.64
PM7_COSMO_Volue_cubic_ang	564.72
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.4736650639111217
OPENEYE_Name	8-amino-2-(4-hydroxy-4-methyl-cyclohexyl)-5-[4-[[(1~{S},2~{R})-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)(C)O)N)CN5CCCC5C
Canonical_SMILES	C[C@@H]1CCCN1Cc1ccc(cc1)c1cnc(c2c1CCN(C2=O)[C@@H]1CC[C@](CC1)(C)O)N
InChI	1/C27H36N4O2/c1-18-4-3-14-30(18)17-19-5-7-20(8-6-19)23-16-29-25(28)24-22(23)11-15-31(26(24)32)21-9-12-27(2,33)13-10-21/h5-8,16,18,21,33H,3-4,9-15,17H2,1-2H3,(H2,28,29)/f/h28H2
InChI_3D	1S/C27H36N4O2/c1-18-4-3-14-30(18)17-19-5-7-20(8-6-19)23-16-29-25(28)24-22(23)11-15-31(26(24)32)21-9-12-27(2,33)13-10-21/h5-8,16,18,21,33H,3-4,9-15,17H2,1-2H3,(H2,28,29)/t18-,21-,27+/m1/s1
AuxInfo	1/1/N:25,26,14,17,3,4,1,2,15,16,13,18,19,21,20,5,27,23,10,6,22,9,7,8,11,12,24,31,28,30,29,32,33/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;s7d8;s3d4;s8;s8;s9;;;;s14;s15;s16;s13;s14;s15s16;s17;s18s19;s23;s24;s10;s5d11;s12s20s22;s21s23s27;s11;d12;s24;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s31;s31;s33;/rC:.8699,-2.2466,0;-.8651,-2.2484,0;.871,-3.2518,0;-.864,-3.2536,0;-.8707,.4993,0;.0019,-1.75,0;;.8707,1.5082,0;.8664,.4993,0;.004,-3.7604,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;-.4945,-8.0528,0;5.1207,2.5322,0;3.4941,3.1359,0;.507,-8.0532,0;5.4704,3.4746,0;3.8438,4.0782,0;2.6098,.492,0;-.8006,-7.1008,0;4.1343,2.3676,0;.8192,-7.1016,0;4.8338,4.2524,0;1.3205,-6.2363,0;6.3565,5.1148,0;.0051,-4.7604,0;-.8707,1.5082,0;2.6141,1.5007,0;.007,-6.5104,0;0,3.0178,0;1.7447,3.0118,0;4.2424,5.8994,0;1.3023,-1.9955,0;-1.298,-1.9983,0;1.305,-3.5,0;-1.2975,-3.5028,0;-1.3033,.2487,0;2.0523,-.391,0;1.4099,-.3874,0;-.4429,-8.5501,0;-.9839,-8.1556,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;.9958,-8.1582,0;.4541,-8.5504,0;5.9014,3.221,0;5.7957,3.8543,0;3.845,4.5782,0;3.3518,4.1672,0;3.1026,.5763,0;2.778,.0211,0;-1.2576,-7.3037,0;-1.051,-6.6681,0;4.3019,1.8965,0;1.2755,-7.3059,0;.8879,-5.9856,0;1.7531,-6.487,0;1.5712,-5.8037,0;6.6029,4.6798,0;6.1101,5.5499,0;6.7916,5.3612,0;.5051,-4.7599,0;-.4949,-4.7609,0;-.433,3.2678,0;.433,3.2678,0;4.5654,6.2811,0;
Duplicates	CHEMBL5190065_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p0.sdf