CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16050_p7 (12771)

Formula C₂₉H₃₉N₈O₂

MW 531.68

InChIKey HJFSVYUFOXAVAA-MYXZVCBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.26

logP 2.24618

PSA 127.48

MR 155.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.16284

PM7_Total_Energy_ev -6160.63619

PM7_Electronic_Energy_ev -67395.43536

PM7_Dipole_Debye 7.40871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev -3.412

PM7_COSMO_Area_square_ang 507.89

PM7_COSMO_Volue_cubic_ang 702.29

PM7_Electron_Affinity_ev 3.412

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -7.3305

PM7_Electronigativity_ev 7.3305

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 6.856734751818298

OPENEYE_Name [(~{E})-4-[[(1~{S})-2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-methyl-2-oxo-ethyl]-methyl-amino]-4-oxo-but-2-enyl]-dimethyl-ammonium

SMILES C(#CCCCNC(=O)C(C)N(C(=O)C=CC[NH+](C)C)C)c1cnc(nc1NCCC)Nc2ccc(cc2)C#N

Canonical_SMILES CCCNc1nc(ncc1C#CCCCNC(=O)[C@@H](N(C(=O)/C=C/C[NH+](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)/p+1/fC29H39N8O2/h31-32,34,36H/q+1

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)/p+1/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-4.8203,-7.1047,0;-4.3191,-7.9701,0;-4.3215,-6.238,0;-5.1906,-4.0072,0;3.4655,-2.9976,0;-3.4572,-5.0048,0;-5.8227,-5.3741,0;-2.3177,-8.9673,0;-2.3205,-6.9673,0;-2.596,-1.5036,0;-3.3191,-7.9687,0;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;-4.8227,-5.3727,0;-2.3191,-7.9673,0;-3.3215,-6.2366,0;-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;-5.3203,-7.1054,0;-4.5685,-8.4034,0;3.2155,-3.4306,0;3.8985,-3.2476,0;3.7155,-2.5646,0;-3.7066,-5.4381,0;-3.2078,-4.5714,0;-3.0238,-5.2542,0;-5.822,-5.8741,0;-5.8234,-4.8741,0;-6.3227,-5.3748,0;-2.8177,-8.968,0;-1.8177,-8.9666,0;-2.317,-9.4673,0;-1.8205,-6.9666,0;-2.8205,-6.968,0;-2.3212,-6.4673,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-3.3184,-8.4687,0;-3.3198,-7.4687,0;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;-1.8191,-7.9666,0;

Duplicates DB16050_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p7.sdf

Formula	C₂₉H₃₉N₈O₂
MW	531.68
InChIKey	HJFSVYUFOXAVAA-MYXZVCBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.26
logP	2.24618
PSA	127.48
MR	155.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.16284
PM7_Total_Energy_ev	-6160.63619
PM7_Electronic_Energy_ev	-67395.43536
PM7_Dipole_Debye	7.40871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	-3.412
PM7_COSMO_Area_square_ang	507.89
PM7_COSMO_Volue_cubic_ang	702.29
PM7_Electron_Affinity_ev	3.412
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-7.3305
PM7_Electronigativity_ev	7.3305
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	6.856734751818298
OPENEYE_Name	[(~{E})-4-[[(1~{S})-2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-methyl-2-oxo-ethyl]-methyl-amino]-4-oxo-but-2-enyl]-dimethyl-ammonium
SMILES	C(#CCCCNC(=O)C(C)N(C(=O)C=CC[NH+](C)C)C)c1cnc(nc1NCCC)Nc2ccc(cc2)C#N
Canonical_SMILES	CCCNc1nc(ncc1C#CCCCNC(=O)[C@@H](N(C(=O)/C=C/C[NH+](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)/p+1/fC29H39N8O2/h31-32,34,36H/q+1
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)/p+1/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;-4.8203,-7.1047,0;-4.3191,-7.9701,0;-4.3215,-6.238,0;-5.1906,-4.0072,0;3.4655,-2.9976,0;-3.4572,-5.0048,0;-5.8227,-5.3741,0;-2.3177,-8.9673,0;-2.3205,-6.9673,0;-2.596,-1.5036,0;-3.3191,-7.9687,0;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;-4.8227,-5.3727,0;-2.3191,-7.9673,0;-3.3215,-6.2366,0;-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;-5.3203,-7.1054,0;-4.5685,-8.4034,0;3.2155,-3.4306,0;3.8985,-3.2476,0;3.7155,-2.5646,0;-3.7066,-5.4381,0;-3.2078,-4.5714,0;-3.0238,-5.2542,0;-5.822,-5.8741,0;-5.8234,-4.8741,0;-6.3227,-5.3748,0;-2.8177,-8.968,0;-1.8177,-8.9666,0;-2.317,-9.4673,0;-1.8205,-6.9666,0;-2.8205,-6.968,0;-2.3212,-6.4673,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-3.3184,-8.4687,0;-3.3198,-7.4687,0;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;-1.8191,-7.9666,0;
Duplicates	DB16050_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16050_p7.sdf