CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198920_p0 (2541874)

Formula C₂₆H₃₅N₇O₃

MW 493.61

InChIKey MLSAXWOQWBHGSP-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.2746

PSA 98.85

MR 146.012

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.11909

PM7_Total_Energy_ev -5853.16442

PM7_Electronic_Energy_ev -58476.43363

PM7_Dipole_Debye 5.70727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.48

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 487.04

PM7_COSMO_Volue_cubic_ang 615.09

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 7.48

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -3.8365

PM7_Electronigativity_ev 3.8365

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 2.0198617057774118

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

SMILES c1cc(c(cc1N(C)CCN(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(CCN(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)/f/h27-28H

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)

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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.05,6.0118,0;1.7071,5.0724,0;.7221,4.8998,0;.6752,2.2417,0;-.9545,2.8367,0;1.02,3.186,0;-.6098,3.781,0;-.3103,2.0719,0;-7.8913,-.3061,0;-7.8793,3.6938,0;-6.1473,3.6886,0;-6.1625,-3.3242,0;-7.0208,1.1912,0;-7.0178,2.1912,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;.3792,3.9604,0;-3.5591,-1.818,0;-7.0238,.1913,0;-7.0148,3.1912,0;.0801,5.6664,0;-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;2.5425,6.0982,0;1.729,6.3951,0;2.0281,4.6891,0;.6738,1.7417,0;1.1675,2.154,0;-1.3876,3.0867,0;-1.2756,2.4534,0;1.4522,2.9347,0;1.3432,3.5674,0;-.6113,4.281,0;-1.1023,3.8673,0;-.1402,1.6017,0;-7.6426,-.7399,0;-8.3251,-.5548,0;-8.14,.1276,0;-8.1306,3.2616,0;-7.628,4.1261,0;-8.3116,3.9451,0;-6.396,4.1224,0;-5.8986,3.2549,0;-5.7135,3.9373,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.5178,2.1927,0;-6.5178,2.1897,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates CHEMBL5198920_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p0.sdf

Formula	C₂₆H₃₅N₇O₃
MW	493.61
InChIKey	MLSAXWOQWBHGSP-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.2746
PSA	98.85
MR	146.012
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.11909
PM7_Total_Energy_ev	-5853.16442
PM7_Electronic_Energy_ev	-58476.43363
PM7_Dipole_Debye	5.70727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.48
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	487.04
PM7_COSMO_Volue_cubic_ang	615.09
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	7.48
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-3.8365
PM7_Electronigativity_ev	3.8365
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	2.0198617057774118
OPENEYE_Name	1-[4-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(c(cc1N(C)CCN(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(CCN(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)/f/h27-28H
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)
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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.05,6.0118,0;1.7071,5.0724,0;.7221,4.8998,0;.6752,2.2417,0;-.9545,2.8367,0;1.02,3.186,0;-.6098,3.781,0;-.3103,2.0719,0;-7.8913,-.3061,0;-7.8793,3.6938,0;-6.1473,3.6886,0;-6.1625,-3.3242,0;-7.0208,1.1912,0;-7.0178,2.1912,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;.3792,3.9604,0;-3.5591,-1.818,0;-7.0238,.1913,0;-7.0148,3.1912,0;.0801,5.6664,0;-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;2.5425,6.0982,0;1.729,6.3951,0;2.0281,4.6891,0;.6738,1.7417,0;1.1675,2.154,0;-1.3876,3.0867,0;-1.2756,2.4534,0;1.4522,2.9347,0;1.3432,3.5674,0;-.6113,4.281,0;-1.1023,3.8673,0;-.1402,1.6017,0;-7.6426,-.7399,0;-8.3251,-.5548,0;-8.14,.1276,0;-8.1306,3.2616,0;-7.628,4.1261,0;-8.3116,3.9451,0;-6.396,4.1224,0;-5.8986,3.2549,0;-5.7135,3.9373,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.5178,2.1927,0;-6.5178,2.1897,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5198920_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198920_p0.sdf