CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02505_p0 (2781)

Formula C₃₇H₄₄N₄O₃

MW 592.78

InChIKey JJVQUUYZGJWBPW-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.34

logP 6.7698

PSA 78.53

MR 179.686

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.65471

PM7_Total_Energy_ev -6769.23129

PM7_Electronic_Energy_ev -70258.50389

PM7_Dipole_Debye 7.25529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 644.31

PM7_COSMO_Volue_cubic_ang 760.84

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.6117044030630003

OPENEYE_Name methyl 2-[4-[4-[[[1-(1~{H}-imidazol-2-ylmethyl)-4-piperidyl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate

SMILES c1cc(ccc1c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C4CCN(CC4)Cc5ncc[nH]5)CC(=O)OC

Canonical_SMILES CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC

InChI 1/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)/f/h38H

InChI_3D 1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)

AuxInfo 1/1/N:29,30,35,37,36,32,11,12,7,8,9,10,1,2,3,4,5,6,24,25,13,14,26,27,31,33,34,19,18,20,15,16,17,28,21,23,22,38,39,40,41,43,42,44/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(38,39)/F:29,30,35,37,36,32,11,12,7,8,9,10,1,2,3,4,5,6,24,25,14,13,26,27,31,33,34,19,18,20,15,16,17,28,21,23,22,39,38,40,41,43,42,44/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;d13;s1d2;s3d4s15;s5d6;s7d8;s11d12;s9d10;;s17;;;;s24;s25;s24s25;;;s18s23;s19;s20;s21;s29;s32;s35s36;s13d21;s14s21;s26s27s34;s22s28s33;d22;d23;s23s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s39;/rC:7.1376,.5935,0;7.4373,-1.1154,0;5.4722,-1.4599,0;5.1726,.249,0;2.8887,-3.4471,0;1.5586,-4.5611,0;8.1277,.7671,0;8.4274,-.9418,0;4.4821,-1.6335,0;4.1825,.0754,0;3.5341,-4.2178,0;2.204,-5.3317,0;-.5016,5.5527,0;.4984,5.5514,0;6.7974,-.3469,0;5.8125,-.5196,0;1.9042,-3.6227,0;8.7776,.0003,0;3.195,-5.164,0;3.8323,-.8668,0;0,4.0104,0;.7807,-2.281,0;10.7476,.3457,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.4052,-8.9973,0;12.0755,1.4578,0;9.7626,.173,0;3.837,-5.9307,0;2.1086,-1.169,0;0,3.0104,0;5.7632,-8.2307,0;4.4791,-6.6973,0;5.1211,-7.464,0;-.8098,4.5999,0;.812,4.6016,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;11.3896,-.421,0;11.0905,1.2851,0;6.8161,.9764,0;7.2651,-1.5849,0;5.7938,-1.8428,0;5.3448,.7184,0;3.0595,-2.9772,0;1.066,-4.6467,0;8.2978,1.2373,0;8.7473,-1.3261,0;4.3121,-2.1037,0;3.8626,.4597,0;4.0263,-4.13,0;2.0311,-5.8009,0;-.7955,5.9572,0;.7916,5.9564,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;6.0219,-9.3184,0;6.7886,-8.6763,0;6.7263,-9.3807,0;11.9891,1.9502,0;12.1618,.9653,0;12.568,1.5441,0;9.6763,.6655,0;9.8489,-.3195,0;4.2204,-5.6096,0;3.4537,-6.2517,0;2.1949,-1.6615,0;2.0222,-.6765,0;.5,3.0104,0;-.5,3.0104,0;6.1465,-7.9096,0;5.3799,-8.5517,0;4.0958,-7.0184,0;4.8624,-6.3763,0;5.5045,-7.143,0;4.7378,-7.785,0;1.288,4.4484,0;

Duplicates DB02505_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p0.sdf

Formula	C₃₇H₄₄N₄O₃
MW	592.78
InChIKey	JJVQUUYZGJWBPW-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.34
logP	6.7698
PSA	78.53
MR	179.686
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.65471
PM7_Total_Energy_ev	-6769.23129
PM7_Electronic_Energy_ev	-70258.50389
PM7_Dipole_Debye	7.25529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	644.31
PM7_COSMO_Volue_cubic_ang	760.84
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.6117044030630003
OPENEYE_Name	methyl 2-[4-[4-[[[1-(1~{H}-imidazol-2-ylmethyl)-4-piperidyl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
SMILES	c1cc(ccc1c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C4CCN(CC4)Cc5ncc[nH]5)CC(=O)OC
Canonical_SMILES	CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC
InChI	1/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)/f/h38H
InChI_3D	1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
AuxInfo	1/1/N:29,30,35,37,36,32,11,12,7,8,9,10,1,2,3,4,5,6,24,25,13,14,26,27,31,33,34,19,18,20,15,16,17,28,21,23,22,38,39,40,41,43,42,44/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(38,39)/F:29,30,35,37,36,32,11,12,7,8,9,10,1,2,3,4,5,6,24,25,14,13,26,27,31,33,34,19,18,20,15,16,17,28,21,23,22,39,38,40,41,43,42,44/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;d13;s1d2;s3d4s15;s5d6;s7d8;s11d12;s9d10;;s17;;;;s24;s25;s24s25;;;s18s23;s19;s20;s21;s29;s32;s35s36;s13d21;s14s21;s26s27s34;s22s28s33;d22;d23;s23s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s39;/rC:7.1376,.5935,0;7.4373,-1.1154,0;5.4722,-1.4599,0;5.1726,.249,0;2.8887,-3.4471,0;1.5586,-4.5611,0;8.1277,.7671,0;8.4274,-.9418,0;4.4821,-1.6335,0;4.1825,.0754,0;3.5341,-4.2178,0;2.204,-5.3317,0;-.5016,5.5527,0;.4984,5.5514,0;6.7974,-.3469,0;5.8125,-.5196,0;1.9042,-3.6227,0;8.7776,.0003,0;3.195,-5.164,0;3.8323,-.8668,0;0,4.0104,0;.7807,-2.281,0;10.7476,.3457,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.4052,-8.9973,0;12.0755,1.4578,0;9.7626,.173,0;3.837,-5.9307,0;2.1086,-1.169,0;0,3.0104,0;5.7632,-8.2307,0;4.4791,-6.6973,0;5.1211,-7.464,0;-.8098,4.5999,0;.812,4.6016,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;11.3896,-.421,0;11.0905,1.2851,0;6.8161,.9764,0;7.2651,-1.5849,0;5.7938,-1.8428,0;5.3448,.7184,0;3.0595,-2.9772,0;1.066,-4.6467,0;8.2978,1.2373,0;8.7473,-1.3261,0;4.3121,-2.1037,0;3.8626,.4597,0;4.0263,-4.13,0;2.0311,-5.8009,0;-.7955,5.9572,0;.7916,5.9564,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;6.0219,-9.3184,0;6.7886,-8.6763,0;6.7263,-9.3807,0;11.9891,1.9502,0;12.1618,.9653,0;12.568,1.5441,0;9.6763,.6655,0;9.8489,-.3195,0;4.2204,-5.6096,0;3.4537,-6.2517,0;2.1949,-1.6615,0;2.0222,-.6765,0;.5,3.0104,0;-.5,3.0104,0;6.1465,-7.9096,0;5.3799,-8.5517,0;4.0958,-7.0184,0;4.8624,-6.3763,0;5.5045,-7.143,0;4.7378,-7.785,0;1.288,4.4484,0;
Duplicates	DB02505_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p0.sdf