CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189426 (2531495)

Formula C₃₁H₂₈FN₅O₂

MW 521.59

InChIKey DLRUAFWOKUSYQM-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

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 1

XLogP3 0

XLogP 4.52

logP 5.7019

PSA 90.98

MR 152.588

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.60653

PM7_Total_Energy_ev -6170.60319

PM7_Electronic_Energy_ev -62563.95001

PM7_Dipole_Debye 3.34635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 456.78

PM7_COSMO_Volue_cubic_ang 637.28

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.204432486297957

OPENEYE_Name 4-cyclopropyl-~{N}-[[2-fluoro-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)F)CNC(=O)c5ccc(cc5)C6CC6

Canonical_SMILES C=CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccc(cc1)C1CC1

InChI 1/C31H28FN5O2/c1-2-27(38)37-13-11-21(12-14-37)25-17-33-30-28(25)29(35-18-36-30)23-9-10-24(26(32)15-23)16-34-31(39)22-7-5-20(6-8-22)19-3-4-19/h2,5-11,15,17-19H,1,3-4,12-14,16H2,(H,34,39)(H,33,35,36)/f/h33-34H

InChI_3D 1S/C31H28FN5O2/c1-2-27(38)37-13-11-21(12-14-37)25-17-33-30-28(25)29(35-18-36-30)23-9-10-24(26(32)15-23)16-34-31(39)22-7-5-20(6-8-22)19-3-4-19/h2,5-11,15,17-19H,1,3-4,12-14,16H2,(H,34,39)(H,33,35,36)

AuxInfo 1/1/N:21,22,27,28,4,5,2,3,1,6,19,26,25,29,7,31,8,9,30,14,20,13,11,15,12,16,24,10,17,18,23,39,34,36,32,33,35,38,37/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1d7;d8s10;s2d3;s4d5;s6;s7d15;d10s11;s10;;s12d19;;d21;s13;s22;s19;s20;;s27;s26;s14s27s28;s15;d9s17;s9d18;s8s18;s24s25s29;s23s31;d23;d24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s34;s36;/rC:-.9605,1.6982,0;-3.5418,7.2071,0;-1.8068,7.1995,0;-3.5374,8.2123,0;-1.8024,8.2047,0;-.9561,2.6982,0;-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;-1.6727,10.6365,0;-2.3118,11.4056,0;1.8303,2.8254,0;-2.66,10.4662,0;-1.8215,4.202,0;-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;-3.5654,3.2072,0;-.5278,1.4475,0;-3.9756,6.9584,0;-1.3753,6.947,0;-3.9701,8.463,0;-1.3676,8.4515,0;-.5224,2.9469,0;-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;-1.2386,10.8846,0;-1.5036,10.166,0;-2.7434,11.658,0;-1.9885,11.787,0;2.1397,3.2181,0;2.2713,2.5897,0;-3.1519,10.5555,0;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;

Duplicates CHEMBL5189426

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189426.sdf

Formula	C₃₁H₂₈FN₅O₂
MW	521.59
InChIKey	DLRUAFWOKUSYQM-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
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	1
XLogP3	0
XLogP	4.52
logP	5.7019
PSA	90.98
MR	152.588
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.60653
PM7_Total_Energy_ev	-6170.60319
PM7_Electronic_Energy_ev	-62563.95001
PM7_Dipole_Debye	3.34635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	456.78
PM7_COSMO_Volue_cubic_ang	637.28
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.204432486297957
OPENEYE_Name	4-cyclopropyl-~{N}-[[2-fluoro-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)F)CNC(=O)c5ccc(cc5)C6CC6
Canonical_SMILES	C=CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccc(cc1)C1CC1
InChI	1/C31H28FN5O2/c1-2-27(38)37-13-11-21(12-14-37)25-17-33-30-28(25)29(35-18-36-30)23-9-10-24(26(32)15-23)16-34-31(39)22-7-5-20(6-8-22)19-3-4-19/h2,5-11,15,17-19H,1,3-4,12-14,16H2,(H,34,39)(H,33,35,36)/f/h33-34H
InChI_3D	1S/C31H28FN5O2/c1-2-27(38)37-13-11-21(12-14-37)25-17-33-30-28(25)29(35-18-36-30)23-9-10-24(26(32)15-23)16-34-31(39)22-7-5-20(6-8-22)19-3-4-19/h2,5-11,15,17-19H,1,3-4,12-14,16H2,(H,34,39)(H,33,35,36)
AuxInfo	1/1/N:21,22,27,28,4,5,2,3,1,6,19,26,25,29,7,31,8,9,30,14,20,13,11,15,12,16,24,10,17,18,23,39,34,36,32,33,35,38,37/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1d7;d8s10;s2d3;s4d5;s6;s7d15;d10s11;s10;;s12d19;;d21;s13;s22;s19;s20;;s27;s26;s14s27s28;s15;d9s17;s9d18;s8s18;s24s25s29;s23s31;d23;d24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s34;s36;/rC:-.9605,1.6982,0;-3.5418,7.2071,0;-1.8068,7.1995,0;-3.5374,8.2123,0;-1.8024,8.2047,0;-.9561,2.6982,0;-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;-1.6727,10.6365,0;-2.3118,11.4056,0;1.8303,2.8254,0;-2.66,10.4662,0;-1.8215,4.202,0;-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;-3.5654,3.2072,0;-.5278,1.4475,0;-3.9756,6.9584,0;-1.3753,6.947,0;-3.9701,8.463,0;-1.3676,8.4515,0;-.5224,2.9469,0;-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;-1.2386,10.8846,0;-1.5036,10.166,0;-2.7434,11.658,0;-1.9885,11.787,0;2.1397,3.2181,0;2.2713,2.5897,0;-3.1519,10.5555,0;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;
Duplicates	CHEMBL5189426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189426.sdf