CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193815_p7 (2536368)

Formula C₃₀H₃₂N₅O

MW 478.62

InChIKey BVAOGJOJFLMPHW-HFQCWSSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.9038

PSA 62.56

MR 153.525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.74604

PM7_Total_Energy_ev -5335.94349

PM7_Electronic_Energy_ev -51682.0865

PM7_Dipole_Debye 22.52064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 507.8

PM7_COSMO_Volue_cubic_ang 594.24

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 6.848

PM7_Global_Hardness_ev 3.424

PM7_Global_Softness_ev 0.29205607476635514

PM7_Chemical_Potential_ev -7.129

PM7_Electronigativity_ev 7.129

PM7_Back_Donation_Energy_ev -0.856

PM7_Electrophilicity_ev 7.421530519859813

OPENEYE_Name [4-[[4-(2-naphthyl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ium-1-yl-1-piperidyl)methanone

SMILES c1ccc2cc(ccc2c1)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)[NH+]6CCCC6

Canonical_SMILES O=C(c1ccc(cc1)Nc1nccc(n1)c1ccc2c(c1)cccc2)N1CCC(CC1)[NH+]1CCCC1

InChI 1/C30H31N5O/c36-29(35-19-14-27(15-20-35)34-17-3-4-18-34)23-9-11-26(12-10-23)32-30-31-16-13-28(33-30)25-8-7-22-5-1-2-6-24(22)21-25/h1-2,5-13,16,21,27H,3-4,14-15,17-20H2,(H,31,32,33)/p+1/fC30H32N5O/h32,34H/q+1

InChI_3D 1S/C30H31N5O/c36-29(35-19-14-27(15-20-35)34-17-3-4-18-34)23-9-11-26(12-10-23)32-30-31-16-13-28(33-30)25-8-7-22-5-1-2-6-24(22)21-25/h1-2,5-13,16,21,27H,3-4,14-15,17-20H2,(H,31,32,33)/p+1

AuxInfo 1/1/N:1,2,22,23,3,4,5,6,7,8,9,10,11,24,25,13,26,27,28,29,12,14,17,15,16,18,30,19,21,20,31,35,32,34,33,36/E:(3,4)(9,10)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;d11;d3s5;d4s12s14;s6d12;s7d8;s9d10;s11s16;;s17;;s22;;;s22;s23;s24;s25;s24s25;s13d20;d19s20;s21s28s29;s26s27s30;s18s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s34;/rC:.0026,-5.0095,0;-.8683,-4.5064,0;.8678,-4.507,0;-.8738,-3.5008,0;1.7371,-3.0044,0;1.7389,-1.9996,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;-.0058,-2.0005,0;0,1.0051,0;.8715,-3.5053,0;0,-3.0034,0;.8674,-1.4976,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;6.718,-.8895,0;11.5331,2.5227,0;11.0683,3.4098,0;9.3294,-.3919,0;8.4663,1.1132,0;10.8323,1.8094,0;10.0805,3.2442,0;8.4575,-.892,0;7.5943,.6131,0;9.3294,.6082,0;.8674,1.5126,0;1.7348,0,0;7.5855,-.392,0;9.9343,2.2503,0;2.6023,1.5026,0;6.7151,-1.8895,0;.0031,-5.5095,0;-1.3006,-4.7575,0;1.3006,-4.7572,0;-1.3067,-3.2507,0;2.17,-3.2546,0;2.172,-1.7497,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4394,-1.7516,0;-.4337,1.2538,0;11.9496,2.7994,0;11.8515,2.1372,0;10.9341,3.8914,0;11.5331,3.5939,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.2243,1.499,0;10.5654,1.3866,0;9.5809,3.2652,0;10.0495,3.7432,0;8.7785,-1.2753,0;8.1365,-1.2753,0;7.1013,.5296,0;7.4256,1.0838,0;9.8217,.5204,0;2.6037,2.0026,0;9.4498,2.3737,0;

Duplicates CHEMBL5193815_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193815_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193815_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193815_p7.sdf

Formula	C₃₀H₃₂N₅O
MW	478.62
InChIKey	BVAOGJOJFLMPHW-HFQCWSSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.9038
PSA	62.56
MR	153.525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.74604
PM7_Total_Energy_ev	-5335.94349
PM7_Electronic_Energy_ev	-51682.0865
PM7_Dipole_Debye	22.52064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	507.8
PM7_COSMO_Volue_cubic_ang	594.24
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	6.848
PM7_Global_Hardness_ev	3.424
PM7_Global_Softness_ev	0.29205607476635514
PM7_Chemical_Potential_ev	-7.129
PM7_Electronigativity_ev	7.129
PM7_Back_Donation_Energy_ev	-0.856
PM7_Electrophilicity_ev	7.421530519859813
OPENEYE_Name	[4-[[4-(2-naphthyl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ium-1-yl-1-piperidyl)methanone
SMILES	c1ccc2cc(ccc2c1)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)[NH+]6CCCC6
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nccc(n1)c1ccc2c(c1)cccc2)N1CCC(CC1)[NH+]1CCCC1
InChI	1/C30H31N5O/c36-29(35-19-14-27(15-20-35)34-17-3-4-18-34)23-9-11-26(12-10-23)32-30-31-16-13-28(33-30)25-8-7-22-5-1-2-6-24(22)21-25/h1-2,5-13,16,21,27H,3-4,14-15,17-20H2,(H,31,32,33)/p+1/fC30H32N5O/h32,34H/q+1
InChI_3D	1S/C30H31N5O/c36-29(35-19-14-27(15-20-35)34-17-3-4-18-34)23-9-11-26(12-10-23)32-30-31-16-13-28(33-30)25-8-7-22-5-1-2-6-24(22)21-25/h1-2,5-13,16,21,27H,3-4,14-15,17-20H2,(H,31,32,33)/p+1
AuxInfo	1/1/N:1,2,22,23,3,4,5,6,7,8,9,10,11,24,25,13,26,27,28,29,12,14,17,15,16,18,30,19,21,20,31,35,32,34,33,36/E:(3,4)(9,10)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;d11;d3s5;d4s12s14;s6d12;s7d8;s9d10;s11s16;;s17;;s22;;;s22;s23;s24;s25;s24s25;s13d20;d19s20;s21s28s29;s26s27s30;s18s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s34;/rC:.0026,-5.0095,0;-.8683,-4.5064,0;.8678,-4.507,0;-.8738,-3.5008,0;1.7371,-3.0044,0;1.7389,-1.9996,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;-.0058,-2.0005,0;0,1.0051,0;.8715,-3.5053,0;0,-3.0034,0;.8674,-1.4976,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;6.718,-.8895,0;11.5331,2.5227,0;11.0683,3.4098,0;9.3294,-.3919,0;8.4663,1.1132,0;10.8323,1.8094,0;10.0805,3.2442,0;8.4575,-.892,0;7.5943,.6131,0;9.3294,.6082,0;.8674,1.5126,0;1.7348,0,0;7.5855,-.392,0;9.9343,2.2503,0;2.6023,1.5026,0;6.7151,-1.8895,0;.0031,-5.5095,0;-1.3006,-4.7575,0;1.3006,-4.7572,0;-1.3067,-3.2507,0;2.17,-3.2546,0;2.172,-1.7497,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4394,-1.7516,0;-.4337,1.2538,0;11.9496,2.7994,0;11.8515,2.1372,0;10.9341,3.8914,0;11.5331,3.5939,0;9.8219,-.3055,0;9.4995,-.8621,0;8.1464,1.4974,0;8.7895,1.4946,0;11.2243,1.499,0;10.5654,1.3866,0;9.5809,3.2652,0;10.0495,3.7432,0;8.7785,-1.2753,0;8.1365,-1.2753,0;7.1013,.5296,0;7.4256,1.0838,0;9.8217,.5204,0;2.6037,2.0026,0;9.4498,2.3737,0;
Duplicates	CHEMBL5193815_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193815_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193815_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193815_p7.sdf