CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187153 (2529051)

Formula C₃₂H₃₅N₅O₂

MW 521.66

InChIKey DXZVDKWZYPDXJV-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.25

logP 6.0732

PSA 90.98

MR 159.116

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.47903

PM7_Total_Energy_ev -5924.09157

PM7_Electronic_Energy_ev -63212.20258

PM7_Dipole_Debye 5.47904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 482.65

PM7_COSMO_Volue_cubic_ang 667.2

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.9539398642095054

OPENEYE_Name 4-~{tert}-butyl-~{N}-[[4-[5-(1-prop-2-enoyl-4-piperidyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

SMILES c1cc(ccc1c2c3c(c[nH]c3ncn2)C4CCN(CC4)C(=O)C=C)CNC(=O)c5ccc(cc5)C(C)(C)C

Canonical_SMILES C=CC(=O)N1CCC(CC1)c1c[nH]c2c1c(ncn2)c1ccc(cc1)CNC(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C32H35N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-13,19-20,22H,1,14-18H2,2-4H3,(H,34,39)(H,33,35,36)/f/h33-34H

InChI_3D 1S/C32H35N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-13,19-20,22H,1,14-18H2,2-4H3,(H,34,39)(H,33,35,36)

AuxInfo 1/1/N:19,28,29,30,20,5,6,1,2,3,4,7,8,23,24,25,26,31,9,10,15,27,12,13,16,14,22,11,17,18,21,32,35,37,33,34,36,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;d9s11;s5d6;s7d8;d11s12;s11;;d19;s13;s20;;;s23;s24;s14s23s24;;;;s15;s16s28s29s30;d10s17;s10d18;s9s18;s22s25s26;s21s31;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;s37;/rC:-2.6933,2.4444,0;-.9583,2.4444,0;-3.5593,7.9548,0;-1.8243,7.9548,0;-2.6933,3.4496,0;-.9583,3.4496,0;-3.5593,8.96,0;-1.8243,8.96,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.9469,0;-2.6918,7.4573,0;;-1.8258,3.9573,0;-2.6918,9.4677,0;-1.8258,.1969,0;-.9578,-1.3181,0;3.904,4.792,0;3.0565,4.2613,0;-2.6918,6.4573,0;3.0923,3.262,0;.5021,2.6636,0;1.4229,1.1931,0;1.3541,3.1971,0;2.2748,1.7266,0;.5408,1.6643,0;-3.6918,11.2177,0;-1.6918,11.2177,0;-2.6918,12.2177,0;-1.8258,4.9573,0;-2.6918,11.2177,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.2448,2.7313,0;-1.8258,5.9573,0;-3.5579,5.9573,0;3.9757,2.7933,0;-3.1259,2.1938,0;-.5257,2.1938,0;-3.992,7.7042,0;-1.3917,7.7042,0;-3.127,3.6983,0;-.5246,3.6983,0;-3.9931,9.2087,0;-1.3906,9.2087,0;1.092,-.8146,0;-3.1265,-1.5674,0;3.8861,5.2917,0;4.3457,4.5577,0;2.6148,4.4957,0;.0133,2.5583,0;.3139,3.1268,0;1.7574,.8215,0;1.1147,.7994,0;1.0184,3.5677,0;1.66,3.5926,0;2.7642,1.8291,0;2.4617,1.2628,0;.0456,1.733,0;-3.6918,10.7177,0;-3.6918,11.7177,0;-4.1918,11.2177,0;-1.6918,11.7177,0;-1.6918,10.7177,0;-1.1918,11.2177,0;-3.1918,12.2177,0;-2.1918,12.2177,0;-2.6918,12.7177,0;-2.3258,4.9573,0;-1.3258,4.9573,0;.1545,-2.1049,0;-1.3928,6.2073,0;

Duplicates CHEMBL5187153

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187153.sdf

Formula	C₃₂H₃₅N₅O₂
MW	521.66
InChIKey	DXZVDKWZYPDXJV-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.25
logP	6.0732
PSA	90.98
MR	159.116
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.47903
PM7_Total_Energy_ev	-5924.09157
PM7_Electronic_Energy_ev	-63212.20258
PM7_Dipole_Debye	5.47904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	482.65
PM7_COSMO_Volue_cubic_ang	667.2
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.9539398642095054
OPENEYE_Name	4-~{tert}-butyl-~{N}-[[4-[5-(1-prop-2-enoyl-4-piperidyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILES	c1cc(ccc1c2c3c(c[nH]c3ncn2)C4CCN(CC4)C(=O)C=C)CNC(=O)c5ccc(cc5)C(C)(C)C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)c1c[nH]c2c1c(ncn2)c1ccc(cc1)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C32H35N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-13,19-20,22H,1,14-18H2,2-4H3,(H,34,39)(H,33,35,36)/f/h33-34H
InChI_3D	1S/C32H35N5O2/c1-5-27(38)37-16-14-22(15-17-37)26-19-33-30-28(26)29(35-20-36-30)23-8-6-21(7-9-23)18-34-31(39)24-10-12-25(13-11-24)32(2,3)4/h5-13,19-20,22H,1,14-18H2,2-4H3,(H,34,39)(H,33,35,36)
AuxInfo	1/1/N:19,28,29,30,20,5,6,1,2,3,4,7,8,23,24,25,26,31,9,10,15,27,12,13,16,14,22,11,17,18,21,32,35,37,33,34,36,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;d9s11;s5d6;s7d8;d11s12;s11;;d19;s13;s20;;;s23;s24;s14s23s24;;;;s15;s16s28s29s30;d10s17;s10d18;s9s18;s22s25s26;s21s31;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s35;s37;/rC:-2.6933,2.4444,0;-.9583,2.4444,0;-3.5593,7.9548,0;-1.8243,7.9548,0;-2.6933,3.4496,0;-.9583,3.4496,0;-3.5593,8.96,0;-1.8243,8.96,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.9469,0;-2.6918,7.4573,0;;-1.8258,3.9573,0;-2.6918,9.4677,0;-1.8258,.1969,0;-.9578,-1.3181,0;3.904,4.792,0;3.0565,4.2613,0;-2.6918,6.4573,0;3.0923,3.262,0;.5021,2.6636,0;1.4229,1.1931,0;1.3541,3.1971,0;2.2748,1.7266,0;.5408,1.6643,0;-3.6918,11.2177,0;-1.6918,11.2177,0;-2.6918,12.2177,0;-1.8258,4.9573,0;-2.6918,11.2177,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;2.2448,2.7313,0;-1.8258,5.9573,0;-3.5579,5.9573,0;3.9757,2.7933,0;-3.1259,2.1938,0;-.5257,2.1938,0;-3.992,7.7042,0;-1.3917,7.7042,0;-3.127,3.6983,0;-.5246,3.6983,0;-3.9931,9.2087,0;-1.3906,9.2087,0;1.092,-.8146,0;-3.1265,-1.5674,0;3.8861,5.2917,0;4.3457,4.5577,0;2.6148,4.4957,0;.0133,2.5583,0;.3139,3.1268,0;1.7574,.8215,0;1.1147,.7994,0;1.0184,3.5677,0;1.66,3.5926,0;2.7642,1.8291,0;2.4617,1.2628,0;.0456,1.733,0;-3.6918,10.7177,0;-3.6918,11.7177,0;-4.1918,11.2177,0;-1.6918,11.7177,0;-1.6918,10.7177,0;-1.1918,11.2177,0;-3.1918,12.2177,0;-2.1918,12.2177,0;-2.6918,12.7177,0;-2.3258,4.9573,0;-1.3258,4.9573,0;.1545,-2.1049,0;-1.3928,6.2073,0;
Duplicates	CHEMBL5187153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187153.sdf