CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196670 (2539485)

Formula C₃₃H₃₅N₅O₂

MW 533.67

InChIKey AQEBIGKQTDKAHR-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

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 5.21

logP 6.2913

PSA 90.98

MR 164.4

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.26741

PM7_Total_Energy_ev -6046.6287

PM7_Electronic_Energy_ev -65503.64099

PM7_Dipole_Debye 3.53446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 487.62

PM7_COSMO_Volue_cubic_ang 680.24

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 3.0258530637254903

OPENEYE_Name 4-~{tert}-butyl-~{N}-[[2-methyl-4-[5-(1-prop-2-enoyl-3,6-dihydro-2~{H}-pyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

SMILES c1cc(c(cc1c2c3c(c[nH]c3ncn2)C4=CCN(CC4)C(=O)C=C)C)CNC(=O)c5ccc(cc5)C(C)(C)C

Canonical_SMILES C=CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)C)CNC(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C33H35N5O2/c1-6-28(39)38-15-13-22(14-16-38)27-19-34-31-29(27)30(36-20-37-31)24-7-8-25(21(2)17-24)18-35-32(40)23-9-11-26(12-10-23)33(3,4)5/h6-13,17,19-20H,1,14-16,18H2,2-5H3,(H,35,40)(H,34,36,37)/f/h34-35H

InChI_3D 1S/C33H35N5O2/c1-6-28(39)38-15-13-22(14-16-38)27-19-34-31-29(27)30(36-20-37-31)24-7-8-25(21(2)17-24)18-35-32(40)23-9-11-26(12-10-23)33(3,4)5/h6-13,17,19-20H,1,14-16,18H2,2-5H3,(H,35,40)(H,34,36,37)

AuxInfo 1/1/N:21,28,29,30,31,22,1,4,2,3,5,6,19,26,25,27,7,32,8,9,16,20,13,11,15,14,12,24,10,17,18,23,33,36,38,34,35,37,40,39/E:(3,4,5)(9,10)(11,12)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;d8s10;s2d3;s5d6;s4;s7d15;d10s11;s10;;s12d19;;d21;s13;s22;s19;s20;s26;s16;;;;s15;s14s29s30s31;d9s17;s9d18;s8s18;s24s25s27;s23s32;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s38;/rC:-.9605,1.6982,0;-3.5418,7.2071,0;-1.8068,7.1995,0;-.9561,2.6982,0;-3.5374,8.2123,0;-1.8024,8.2047,0;-2.6956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6765,6.7058,0;-2.6677,8.7162,0;-1.8259,3.2021,0;-2.7001,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.1111,6.2216,0;.8021,5.2705,0;-2.6809,5.7058,0;1.4712,4.5274,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;-3.5654,3.2072,0;-3.66,10.4706,0;-1.66,10.4618,0;-2.6556,11.4662,0;-1.8215,4.202,0;-2.66,10.4662,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8171,5.202,0;-3.5491,5.2097,0;2.4494,4.7352,0;-.5278,1.4475,0;-3.9756,6.9584,0;-1.3753,6.947,0;-.5224,2.9469,0;-3.9701,8.463,0;-1.3676,8.4515,0;-3.1282,1.4501,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;1.6002,6.3255,0;.7766,6.5932,0;.313,5.1666,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;-3.816,2.7745,0;-3.3147,3.6398,0;-3.998,3.4578,0;-3.6622,9.9706,0;-3.6578,10.9706,0;-4.16,10.4728,0;-1.6578,10.9618,0;-1.6622,9.9618,0;-1.16,10.4596,0;-3.1556,11.4684,0;-2.1556,11.464,0;-2.6534,11.9662,0;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;

Duplicates CHEMBL5196670

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196670.sdf

Formula	C₃₃H₃₅N₅O₂
MW	533.67
InChIKey	AQEBIGKQTDKAHR-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
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	5.21
logP	6.2913
PSA	90.98
MR	164.4
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.26741
PM7_Total_Energy_ev	-6046.6287
PM7_Electronic_Energy_ev	-65503.64099
PM7_Dipole_Debye	3.53446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	487.62
PM7_COSMO_Volue_cubic_ang	680.24
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	3.0258530637254903
OPENEYE_Name	4-~{tert}-butyl-~{N}-[[2-methyl-4-[5-(1-prop-2-enoyl-3,6-dihydro-2~{H}-pyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILES	c1cc(c(cc1c2c3c(c[nH]c3ncn2)C4=CCN(CC4)C(=O)C=C)C)CNC(=O)c5ccc(cc5)C(C)(C)C
Canonical_SMILES	C=CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)C)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C33H35N5O2/c1-6-28(39)38-15-13-22(14-16-38)27-19-34-31-29(27)30(36-20-37-31)24-7-8-25(21(2)17-24)18-35-32(40)23-9-11-26(12-10-23)33(3,4)5/h6-13,17,19-20H,1,14-16,18H2,2-5H3,(H,35,40)(H,34,36,37)/f/h34-35H
InChI_3D	1S/C33H35N5O2/c1-6-28(39)38-15-13-22(14-16-38)27-19-34-31-29(27)30(36-20-37-31)24-7-8-25(21(2)17-24)18-35-32(40)23-9-11-26(12-10-23)33(3,4)5/h6-13,17,19-20H,1,14-16,18H2,2-5H3,(H,35,40)(H,34,36,37)
AuxInfo	1/1/N:21,28,29,30,31,22,1,4,2,3,5,6,19,26,25,27,7,32,8,9,16,20,13,11,15,14,12,24,10,17,18,23,33,36,38,34,35,37,40,39/E:(3,4,5)(9,10)(11,12)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;d8s10;s2d3;s5d6;s4;s7d15;d10s11;s10;;s12d19;;d21;s13;s22;s19;s20;s26;s16;;;;s15;s14s29s30s31;d9s17;s9d18;s8s18;s24s25s27;s23s32;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s38;/rC:-.9605,1.6982,0;-3.5418,7.2071,0;-1.8068,7.1995,0;-.9561,2.6982,0;-3.5374,8.2123,0;-1.8024,8.2047,0;-2.6956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6765,6.7058,0;-2.6677,8.7162,0;-1.8259,3.2021,0;-2.7001,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.1111,6.2216,0;.8021,5.2705,0;-2.6809,5.7058,0;1.4712,4.5274,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;-3.5654,3.2072,0;-3.66,10.4706,0;-1.66,10.4618,0;-2.6556,11.4662,0;-1.8215,4.202,0;-2.66,10.4662,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8171,5.202,0;-3.5491,5.2097,0;2.4494,4.7352,0;-.5278,1.4475,0;-3.9756,6.9584,0;-1.3753,6.947,0;-.5224,2.9469,0;-3.9701,8.463,0;-1.3676,8.4515,0;-3.1282,1.4501,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;1.6002,6.3255,0;.7766,6.5932,0;.313,5.1666,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;-3.816,2.7745,0;-3.3147,3.6398,0;-3.998,3.4578,0;-3.6622,9.9706,0;-3.6578,10.9706,0;-4.16,10.4728,0;-1.6578,10.9618,0;-1.6622,9.9618,0;-1.16,10.4596,0;-3.1556,11.4684,0;-2.1556,11.464,0;-2.6534,11.9662,0;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;
Duplicates	CHEMBL5196670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196670.sdf