CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196531_s0_p0 (2539329)

Formula C₂₇H₃₁N₅O₃

MW 473.57

InChIKey PEDPPJNRGPJAFG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.3964

PSA 104.7

MR 144.306

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.10154

PM7_Total_Energy_ev -5550.6683

PM7_Electronic_Energy_ev -56009.22159

PM7_Dipole_Debye 9.16658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 426.25

PM7_COSMO_Volue_cubic_ang 586.04

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 2.6421346886912325

OPENEYE_Name (~{E})-~{N}-[(7-amino-2-methyl-benzofuran-3-yl)methyl]-~{N}-methyl-3-[(7~{S})-8-oxo-7-pyrrolidin-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)N5CCCC5)C

Canonical_SMILES O=C1Nc2ncc(cc2CC[C@@H]1N1CCCC1)/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)/f/h30H

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)/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.2607,2.4451,0;-2.8861,1.6629,0;-1.3259,2.0902,0;-2.3374,.825,0;;5.6489,-1.7918,0;8.2917,.981,0;7.4198,-.5156,0;3.0837,-1.0052,0;1.4241,-1.1362,0;-1.3685,1.0907,0;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;-2.6815,2.7152,0;-2.0357,2.8916,0;-3.2732,1.3464,0;-3.2416,2.0145,0;-1.1992,2.5739,0;-.8314,2.0157,0;-2.1557,.3591,0;-2.7818,.596,0;-.3915,-.3111,0;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;

Duplicates CHEMBL5196531_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p0.sdf

Formula	C₂₇H₃₁N₅O₃
MW	473.57
InChIKey	PEDPPJNRGPJAFG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.3964
PSA	104.7
MR	144.306
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.10154
PM7_Total_Energy_ev	-5550.6683
PM7_Electronic_Energy_ev	-56009.22159
PM7_Dipole_Debye	9.16658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	426.25
PM7_COSMO_Volue_cubic_ang	586.04
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	2.6421346886912325
OPENEYE_Name	(~{E})-~{N}-[(7-amino-2-methyl-benzofuran-3-yl)methyl]-~{N}-methyl-3-[(7~{S})-8-oxo-7-pyrrolidin-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)N5CCCC5)C
Canonical_SMILES	O=C1Nc2ncc(cc2CC[C@@H]1N1CCCC1)/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)/f/h30H
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)/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.2607,2.4451,0;-2.8861,1.6629,0;-1.3259,2.0902,0;-2.3374,.825,0;;5.6489,-1.7918,0;8.2917,.981,0;7.4198,-.5156,0;3.0837,-1.0052,0;1.4241,-1.1362,0;-1.3685,1.0907,0;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;-2.6815,2.7152,0;-2.0357,2.8916,0;-3.2732,1.3464,0;-3.2416,2.0145,0;-1.1992,2.5739,0;-.8314,2.0157,0;-2.1557,.3591,0;-2.7818,.596,0;-.3915,-.3111,0;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;
Duplicates	CHEMBL5196531_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196531_s0_p0.sdf