CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190065_p7 (2532241)

Formula C₂₇H₃₇N₄O₂

MW 449.62

InChIKey JUACWTBEXKUOOV-JOAPASMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.6782

PSA 83.89

MR 141.33

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.22828

PM7_Total_Energy_ev -5146.58267

PM7_Electronic_Energy_ev -49315.96016

PM7_Dipole_Debye 26.39499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 472.23

PM7_COSMO_Volue_cubic_ang 568.95

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -7.2485

PM7_Electronigativity_ev 7.2485

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 7.541373941438208

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

SMILES c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)(C)O)N)C[NH+]5CCCC5C

Canonical_SMILES O=C1N(CCc2c1c(N)ncc2c1ccc(cc1)C[N@@H+]1CCC[C@H]1C)[C@@H]1CC[C@](CC1)(C)O

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)/p+1/fC27H37N4O2/h30H,28H2/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-1.3983,-7.3201,0;5.1207,2.5322,0;3.4941,3.1359,0;-.6548,-7.9911,0;5.4704,3.4746,0;3.8438,4.0782,0;2.6098,.492,0;-.9882,-6.4082,0;4.1343,2.3676,0;.2144,-7.4933,0;4.8338,4.2524,0;1.8799,-6.9562,0;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;-1.693,-7.7241,0;-1.8306,-7.0689,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;-.362,-8.3964,0;-1.027,-8.3249,0;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;-1.4635,-6.2528,0;-.8844,-5.9191,0;4.3019,1.8965,0;.4164,-7.9507,0;1.7264,-6.4803,0;2.0334,-7.432,0;2.3557,-6.8027,0;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;.5042,-6.4582,0;

Duplicates CHEMBL5190065_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p7.sdf

Formula	C₂₇H₃₇N₄O₂
MW	449.62
InChIKey	JUACWTBEXKUOOV-JOAPASMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.6782
PSA	83.89
MR	141.33
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.22828
PM7_Total_Energy_ev	-5146.58267
PM7_Electronic_Energy_ev	-49315.96016
PM7_Dipole_Debye	26.39499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	472.23
PM7_COSMO_Volue_cubic_ang	568.95
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-7.2485
PM7_Electronigativity_ev	7.2485
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	7.541373941438208
OPENEYE_Name	8-amino-2-(4-hydroxy-4-methyl-cyclohexyl)-5-[4-[[(1~{S},2~{R})-2-methylpyrrolidin-1-ium-1-yl]methyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1cc(ccc1c2cnc(c3c2CCN(C3=O)C4CCC(CC4)(C)O)N)C[NH+]5CCCC5C
Canonical_SMILES	O=C1N(CCc2c1c(N)ncc2c1ccc(cc1)C[N@@H+]1CCC[C@H]1C)[C@@H]1CC[C@](CC1)(C)O
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)/p+1/fC27H37N4O2/h30H,28H2/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-1.3983,-7.3201,0;5.1207,2.5322,0;3.4941,3.1359,0;-.6548,-7.9911,0;5.4704,3.4746,0;3.8438,4.0782,0;2.6098,.492,0;-.9882,-6.4082,0;4.1343,2.3676,0;.2144,-7.4933,0;4.8338,4.2524,0;1.8799,-6.9562,0;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;-1.693,-7.7241,0;-1.8306,-7.0689,0;5.1166,2.0322,0;5.6124,2.4418,0;3.0624,3.3882,0;3.171,2.7542,0;-.362,-8.3964,0;-1.027,-8.3249,0;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;-1.4635,-6.2528,0;-.8844,-5.9191,0;4.3019,1.8965,0;.4164,-7.9507,0;1.7264,-6.4803,0;2.0334,-7.432,0;2.3557,-6.8027,0;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;.5042,-6.4582,0;
Duplicates	CHEMBL5190065_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190065_p7.sdf