CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16050_p0 (12770)

Formula C₂₉H₃₈N₈O₂

MW 530.67

InChIKey HJFSVYUFOXAVAA-FSDJKJBSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.26

logP 3.66328

PSA 126.28

MR 154.156

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.86382

PM7_Total_Energy_ev -6153.42809

PM7_Electronic_Energy_ev -60457.61822

PM7_Dipole_Debye 12.4517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 571.67

PM7_COSMO_Volue_cubic_ang 680.46

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.640605529745774

OPENEYE_Name (~{E})-~{N}-[(1~{S})-2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-methyl-2-oxo-ethyl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide

SMILES C(#CCCCNC(=O)C(C)N(C(=O)C=CCN(C)C)C)c1cnc(nc1NCCC)Nc2ccc(cc2)C#N

Canonical_SMILES CCCNc1nc(ncc1C#CCCCNC(=O)[C@@H](N(C(=O)/C=C/CN(C)C)C)C)Nc1ccc(cc1)C#N

InChI 1/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/f/h31-32,34H

InChI_3D 1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1

AuxInfo 1/1/N:18,19,21,22,20,25,23,2,26,15,1,14,4,5,6,7,27,28,24,3,8,29,10,9,11,16,12,17,13,30,34,35,31,33,32,37,36,38,39/E:(3,4)(13,14)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;;s1d8;s3s4d5;s6d7;s9;;;w14;s14;;;;;;;s2;s15;s18;s23;s25;s26;s17s19;t3;s8d13;d12s13;s11s13;s12s27;s17s28;s16s20s29;s21s22s24;d16;d17;s4;s5;s6;s7;s8;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s34;s35;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;6.0696,-.5126,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5891,-6.5036,0;-2.5877,-7.5036,0;-3.4558,-6.0048,0;-5.1906,-4.0072,0;3.4655,-2.9976,0;-4.8227,-5.3727,0;-2.5919,-4.5036,0;-.8529,-9.5012,0;.0111,-8,0;-2.596,-1.5036,0;-1.721,-8.0024,0;2.5994,-2.4976,0;-3.4613,-2.0048,0;1.7334,-1.9976,0;-4.3267,-2.506,0;-4.3239,-4.506,0;6.9341,-1.0151,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;-5.192,-3.0072,0;-3.4572,-5.0048,0;-.8543,-8.5012,0;-4.3211,-6.506,0;-6.056,-4.5084,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;-2.1564,-6.253,0;-3.0204,-7.7542,0;3.2155,-3.4306,0;3.8985,-3.2476,0;3.7155,-2.5646,0;-5.2561,-5.1233,0;-4.3893,-5.6221,0;-5.0721,-5.8061,0;-2.8425,-4.0709,0;-2.3413,-4.9363,0;-2.1592,-4.253,0;-1.3529,-9.5019,0;-.3529,-9.5005,0;-.8522,-10.0012,0;.2617,-8.4327,0;-.2395,-7.5673,0;.4437,-7.7494,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-1.9704,-8.4357,0;-1.4716,-7.569,0;2.3494,-2.9306,0;2.8494,-2.0646,0;-3.2107,-2.4375,0;-3.7119,-1.5721,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-4.0761,-2.9387,0;-4.5773,-2.0733,0;-4.0745,-4.0726,0;2.6037,2.0026,0;.4344,-1.7476,0;-5.6254,-2.7578,0;

Duplicates DB16050_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p0.sdf

Formula	C₂₉H₃₈N₈O₂
MW	530.67
InChIKey	HJFSVYUFOXAVAA-FSDJKJBSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.26
logP	3.66328
PSA	126.28
MR	154.156
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.86382
PM7_Total_Energy_ev	-6153.42809
PM7_Electronic_Energy_ev	-60457.61822
PM7_Dipole_Debye	12.4517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	571.67
PM7_COSMO_Volue_cubic_ang	680.46
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.640605529745774
OPENEYE_Name	(~{E})-~{N}-[(1~{S})-2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-methyl-2-oxo-ethyl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide
SMILES	C(#CCCCNC(=O)C(C)N(C(=O)C=CCN(C)C)C)c1cnc(nc1NCCC)Nc2ccc(cc2)C#N
Canonical_SMILES	CCCNc1nc(ncc1C#CCCCNC(=O)[C@@H](N(C(=O)/C=C/CN(C)C)C)C)Nc1ccc(cc1)C#N
InChI	1/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/f/h31-32,34H
InChI_3D	1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1
AuxInfo	1/1/N:18,19,21,22,20,25,23,2,26,15,1,14,4,5,6,7,27,28,24,3,8,29,10,9,11,16,12,17,13,30,34,35,31,33,32,37,36,38,39/E:(3,4)(13,14)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;;s1d8;s3s4d5;s6d7;s9;;;w14;s14;;;;;;;s2;s15;s18;s23;s25;s26;s17s19;t3;s8d13;d12s13;s11s13;s12s27;s17s28;s16s20s29;s21s22s24;d16;d17;s4;s5;s6;s7;s8;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s34;s35;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;6.0696,-.5126,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5891,-6.5036,0;-2.5877,-7.5036,0;-3.4558,-6.0048,0;-5.1906,-4.0072,0;3.4655,-2.9976,0;-4.8227,-5.3727,0;-2.5919,-4.5036,0;-.8529,-9.5012,0;.0111,-8,0;-2.596,-1.5036,0;-1.721,-8.0024,0;2.5994,-2.4976,0;-3.4613,-2.0048,0;1.7334,-1.9976,0;-4.3267,-2.506,0;-4.3239,-4.506,0;6.9341,-1.0151,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;-5.192,-3.0072,0;-3.4572,-5.0048,0;-.8543,-8.5012,0;-4.3211,-6.506,0;-6.056,-4.5084,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;-2.1564,-6.253,0;-3.0204,-7.7542,0;3.2155,-3.4306,0;3.8985,-3.2476,0;3.7155,-2.5646,0;-5.2561,-5.1233,0;-4.3893,-5.6221,0;-5.0721,-5.8061,0;-2.8425,-4.0709,0;-2.3413,-4.9363,0;-2.1592,-4.253,0;-1.3529,-9.5019,0;-.3529,-9.5005,0;-.8522,-10.0012,0;.2617,-8.4327,0;-.2395,-7.5673,0;.4437,-7.7494,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-1.9704,-8.4357,0;-1.4716,-7.569,0;2.3494,-2.9306,0;2.8494,-2.0646,0;-3.2107,-2.4375,0;-3.7119,-1.5721,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-4.0761,-2.9387,0;-4.5773,-2.0733,0;-4.0745,-4.0726,0;2.6037,2.0026,0;.4344,-1.7476,0;-5.6254,-2.7578,0;
Duplicates	DB16050_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p0.sdf