CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198920_p7 (2541875)

Formula C₂₆H₃₆N₇O₃

MW 494.62

InChIKey MLSAXWOQWBHGSP-KENJGCRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 1.8575

PSA 100.05

MR 147.27

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.40633

PM7_Total_Energy_ev -5860.50465

PM7_Electronic_Energy_ev -59601.82961

PM7_Dipole_Debye 19.12352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 490.62

PM7_COSMO_Volue_cubic_ang 618.07

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 6.324

PM7_Global_Hardness_ev 3.162

PM7_Global_Softness_ev 0.3162555344718533

PM7_Chemical_Potential_ev -6.674

PM7_Electronigativity_ev 6.674

PM7_Back_Donation_Energy_ev -0.7905

PM7_Electrophilicity_ev 7.043370651486401

OPENEYE_Name 2-[3-methoxy-~{N}-methyl-4-[[4-[(1-prop-2-enoyl-4-piperidyl)oxy]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium

SMILES c1cc(c(cc1N(C)CC[NH+](C)C)OC)Nc2nc3c(cc[nH]3)c(n2)OC4CCN(CC4)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(cc2OC)N(CC[NH+](C)C)C)nc2c1cc[nH]2

InChI 1/C26H35N7O3/c1-6-23(34)33-13-10-19(11-14-33)36-25-20-9-12-27-24(20)29-26(30-25)28-21-8-7-18(17-22(21)35-5)32(4)16-15-31(2)3/h6-9,12,17,19H,1,10-11,13-16H2,2-5H3,(H2,27,28,29,30)/p+1/fC26H36N7O3/h27-28,31H/q+1

InChI_3D 1S/C26H35N7O3/c1-6-23(34)33-13-10-19(11-14-33)36-25-20-9-12-27-24(20)29-26(30-25)28-21-8-7-18(17-22(21)35-5)32(4)16-15-31(2)3/h6-9,12,17,19H,1,10-11,13-16H2,2-5H3,(H2,27,28,29,30)/p+1

AuxInfo 1/1/N:13,22,23,21,24,14,1,2,3,16,17,5,18,19,26,25,4,7,20,6,8,9,15,10,11,12,29,31,27,28,33,32,30,34,35,36/E:(2,3)(10,11)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s6;;;d13;s14;;;s16;s17;s16s17;;;;;;s25;s10d12;d11s12;s5s10;s15s18s19;s8s12;s7s21s25;s22s23s26;d15;s9s24;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s31;s33;/rC:-5.291,.1848,0;-4.4243,-.314,0;;-6.1608,-1.3165,0;.592,-.8146,0;-.9578,-.311,0;-6.1593,-.3113,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.7016,6.0118,0;-5.3587,5.0724,0;-4.3737,4.8998,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-3.3413,2.0719,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7984,0;-6.1625,-3.3242,0;-7.8913,-.3061,0;-8.7589,-.8035,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.0308,3.9604,0;-3.5591,-1.818,0;-7.0238,.1913,0;-9.6264,-1.3009,0;-3.7317,5.6664,0;-5.2957,-2.8256,0;-1.8258,1.1969,0;-5.2902,.6848,0;-3.9913,-.0641,0;.1545,.4755,0;-6.595,-1.5646,0;1.092,-.8146,0;-6.1941,6.0982,0;-5.3806,6.3951,0;-5.6797,4.6891,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-3.5114,1.6017,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-9.5627,-2.4172,0;-8.6952,-1.9198,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.0471,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;-7.6426,-.7399,0;-8.14,.1276,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.8751,-.8672,0;

Duplicates CHEMBL5198920_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p7.sdf

Formula	C₂₆H₃₆N₇O₃
MW	494.62
InChIKey	MLSAXWOQWBHGSP-KENJGCRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	1.8575
PSA	100.05
MR	147.27
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.40633
PM7_Total_Energy_ev	-5860.50465
PM7_Electronic_Energy_ev	-59601.82961
PM7_Dipole_Debye	19.12352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	490.62
PM7_COSMO_Volue_cubic_ang	618.07
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	6.324
PM7_Global_Hardness_ev	3.162
PM7_Global_Softness_ev	0.3162555344718533
PM7_Chemical_Potential_ev	-6.674
PM7_Electronigativity_ev	6.674
PM7_Back_Donation_Energy_ev	-0.7905
PM7_Electrophilicity_ev	7.043370651486401
OPENEYE_Name	2-[3-methoxy-~{N}-methyl-4-[[4-[(1-prop-2-enoyl-4-piperidyl)oxy]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(cc1N(C)CC[NH+](C)C)OC)Nc2nc3c(cc[nH]3)c(n2)OC4CCN(CC4)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(cc2OC)N(CC[NH+](C)C)C)nc2c1cc[nH]2
InChI	1/C26H35N7O3/c1-6-23(34)33-13-10-19(11-14-33)36-25-20-9-12-27-24(20)29-26(30-25)28-21-8-7-18(17-22(21)35-5)32(4)16-15-31(2)3/h6-9,12,17,19H,1,10-11,13-16H2,2-5H3,(H2,27,28,29,30)/p+1/fC26H36N7O3/h27-28,31H/q+1
InChI_3D	1S/C26H35N7O3/c1-6-23(34)33-13-10-19(11-14-33)36-25-20-9-12-27-24(20)29-26(30-25)28-21-8-7-18(17-22(21)35-5)32(4)16-15-31(2)3/h6-9,12,17,19H,1,10-11,13-16H2,2-5H3,(H2,27,28,29,30)/p+1
AuxInfo	1/1/N:13,22,23,21,24,14,1,2,3,16,17,5,18,19,26,25,4,7,20,6,8,9,15,10,11,12,29,31,27,28,33,32,30,34,35,36/E:(2,3)(10,11)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s6;;;d13;s14;;;s16;s17;s16s17;;;;;;s25;s10d12;d11s12;s5s10;s15s18s19;s8s12;s7s21s25;s22s23s26;d15;s9s24;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s31;s33;/rC:-5.291,.1848,0;-4.4243,-.314,0;;-6.1608,-1.3165,0;.592,-.8146,0;-.9578,-.311,0;-6.1593,-.3113,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.7016,6.0118,0;-5.3587,5.0724,0;-4.3737,4.8998,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-3.3413,2.0719,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7984,0;-6.1625,-3.3242,0;-7.8913,-.3061,0;-8.7589,-.8035,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.0308,3.9604,0;-3.5591,-1.818,0;-7.0238,.1913,0;-9.6264,-1.3009,0;-3.7317,5.6664,0;-5.2957,-2.8256,0;-1.8258,1.1969,0;-5.2902,.6848,0;-3.9913,-.0641,0;.1545,.4755,0;-6.595,-1.5646,0;1.092,-.8146,0;-6.1941,6.0982,0;-5.3806,6.3951,0;-5.6797,4.6891,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-3.5114,1.6017,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-9.5627,-2.4172,0;-8.6952,-1.9198,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.0471,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;-7.6426,-.7399,0;-8.14,.1276,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;.1545,-2.1049,0;-3.5584,-2.318,0;-9.8751,-.8672,0;
Duplicates	CHEMBL5198920_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p7.sdf