CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196531_s0_p7 (2539330)

Formula C₂₇H₃₂N₅O₃

MW 474.58

InChIKey PEDPPJNRGPJAFG-QXPSRLRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.6106

PSA 105.9

MR 145.269

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.92055

PM7_Total_Energy_ev -5558.29046

PM7_Electronic_Energy_ev -56918.35628

PM7_Dipole_Debye 16.90381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 423.33

PM7_COSMO_Volue_cubic_ang 593.56

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -7.295

PM7_Electronigativity_ev 7.295

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 7.24041156462585

OPENEYE_Name (~{E})-~{N}-[(7-amino-2-methyl-benzofuran-3-yl)methyl]-~{N}-methyl-3-[(7~{S})-8-oxo-7-pyrrolidin-1-ium-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]prop-2-enamide

SMILES c1cc2c(c(oc2c(c1)N)C)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)[NH+]5CCCC5)C

Canonical_SMILES O=C1Nc2ncc(cc2CC[C@@H]1[NH+]1CCCC1)/C=C/C(=O)N(Cc1c(C)oc2c1cccc2N)C

InChI 1/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/p+1/fC27H32N5O3/h30,32H/q+1

InChI_3D 1S/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/p+1/b11-8+/t23-/m0/s1

AuxInfo 1/1/N:25,26,20,21,1,2,3,15,18,19,16,22,23,4,5,27,12,7,8,6,9,10,24,17,11,13,14,31,28,29,32,30,34,33,35/E:(3,4)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;s4;s6;d3;d6s10;d9;d8;;s7;w15;s16;s8;s18;;s20;s20;s21;s14s19;s12;;s9;d5s13;s13s14;s22s23s24;s10;s17s26s27;d14;d17;s11s12;s1;s2;s3;s4;s5;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s31;s31;s30;/rC:9.8769,-2.6548,0;9.208,-1.9105,0;9.5624,-3.6102,0;3.0895,1.006,0;3.9567,-.5076,0;8.2283,-2.1108,0;3.9596,.4979,0;2.222,.5029,0;7.4159,-1.5156,0;8.579,-3.8213,0;7.9134,-3.0673,0;6.5988,-2.1045,0;2.2192,-.5026,0;.436,-.9143,0;4.8276,.9945,0;5.6916,.4911,0;6.5596,.9877,0;1.429,1.1418,0;.4384,.9159,0;-2.8777,-.4906,0;-2.9415,-1.4901,0;-1.9083,-.2454,0;-2.0115,-1.8619,0;;5.6489,-1.7918,0;8.2917,.981,0;7.4198,-.5156,0;3.0837,-1.0052,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;8.2663,-4.7711,0;7.4237,.4843,0;-.1876,-1.696,0;6.5635,1.9877,0;6.9064,-3.0633,0;10.3662,-2.552,0;9.3646,-1.4357,0;9.8966,-3.982,0;3.0903,1.506,0;4.3887,-.7594,0;4.8295,1.4945,0;5.6897,-.0089,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-3.3773,-.5106,0;-2.9494,.0042,0;-3.0772,-1.9713,0;-3.4343,-1.4058,0;-2.0818,.2235,0;-1.4605,-.0229,0;-1.5956,-2.1394,0;-2.2443,-2.3044,0;-.391,.3116,0;5.4926,-2.2668,0;5.8052,-1.3169,0;5.1739,-1.6355,0;8.0433,1.4149,0;8.54,.547,0;8.7256,1.2293,0;6.9198,-.5137,0;7.9198,-.5176,0;1.5361,-1.6235,0;7.7769,-4.8732,0;8.5995,-5.144,0;-1.0203,-1.4459,0;

Duplicates CHEMBL5196531_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p7.sdf

Formula	C₂₇H₃₂N₅O₃
MW	474.58
InChIKey	PEDPPJNRGPJAFG-QXPSRLRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.6106
PSA	105.9
MR	145.269
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.92055
PM7_Total_Energy_ev	-5558.29046
PM7_Electronic_Energy_ev	-56918.35628
PM7_Dipole_Debye	16.90381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	423.33
PM7_COSMO_Volue_cubic_ang	593.56
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-7.295
PM7_Electronigativity_ev	7.295
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	7.24041156462585
OPENEYE_Name	(~{E})-~{N}-[(7-amino-2-methyl-benzofuran-3-yl)methyl]-~{N}-methyl-3-[(7~{S})-8-oxo-7-pyrrolidin-1-ium-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]prop-2-enamide
SMILES	c1cc2c(c(oc2c(c1)N)C)CN(C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)[NH+]5CCCC5)C
Canonical_SMILES	O=C1Nc2ncc(cc2CC[C@@H]1[NH+]1CCCC1)/C=C/C(=O)N(Cc1c(C)oc2c1cccc2N)C
InChI	1/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/p+1/fC27H32N5O3/h30,32H/q+1
InChI_3D	1S/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/p+1/b11-8+/t23-/m0/s1
AuxInfo	1/1/N:25,26,20,21,1,2,3,15,18,19,16,22,23,4,5,27,12,7,8,6,9,10,24,17,11,13,14,31,28,29,32,30,34,33,35/E:(3,4)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;s4;s6;d3;d6s10;d9;d8;;s7;w15;s16;s8;s18;;s20;s20;s21;s14s19;s12;;s9;d5s13;s13s14;s22s23s24;s10;s17s26s27;d14;d17;s11s12;s1;s2;s3;s4;s5;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s31;s31;s30;/rC:9.8769,-2.6548,0;9.208,-1.9105,0;9.5624,-3.6102,0;3.0895,1.006,0;3.9567,-.5076,0;8.2283,-2.1108,0;3.9596,.4979,0;2.222,.5029,0;7.4159,-1.5156,0;8.579,-3.8213,0;7.9134,-3.0673,0;6.5988,-2.1045,0;2.2192,-.5026,0;.436,-.9143,0;4.8276,.9945,0;5.6916,.4911,0;6.5596,.9877,0;1.429,1.1418,0;.4384,.9159,0;-2.8777,-.4906,0;-2.9415,-1.4901,0;-1.9083,-.2454,0;-2.0115,-1.8619,0;;5.6489,-1.7918,0;8.2917,.981,0;7.4198,-.5156,0;3.0837,-1.0052,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;8.2663,-4.7711,0;7.4237,.4843,0;-.1876,-1.696,0;6.5635,1.9877,0;6.9064,-3.0633,0;10.3662,-2.552,0;9.3646,-1.4357,0;9.8966,-3.982,0;3.0903,1.506,0;4.3887,-.7594,0;4.8295,1.4945,0;5.6897,-.0089,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-3.3773,-.5106,0;-2.9494,.0042,0;-3.0772,-1.9713,0;-3.4343,-1.4058,0;-2.0818,.2235,0;-1.4605,-.0229,0;-1.5956,-2.1394,0;-2.2443,-2.3044,0;-.391,.3116,0;5.4926,-2.2668,0;5.8052,-1.3169,0;5.1739,-1.6355,0;8.0433,1.4149,0;8.54,.547,0;8.7256,1.2293,0;6.9198,-.5137,0;7.9198,-.5176,0;1.5361,-1.6235,0;7.7769,-4.8732,0;8.5995,-5.144,0;-1.0203,-1.4459,0;
Duplicates	CHEMBL5196531_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p7.sdf