CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02505_p7 (2782)

Formula C₃₇H₄₅N₄O₃

MW 593.79

InChIKey JJVQUUYZGJWBPW-OLAZUUONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.34

logP 6.984

PSA 79.73

MR 180.649

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.69768

PM7_Total_Energy_ev -6776.7651

PM7_Electronic_Energy_ev -70562.24774

PM7_Dipole_Debye 20.20356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -3.424

PM7_COSMO_Area_square_ang 645.07

PM7_COSMO_Volue_cubic_ang 760.94

PM7_Electron_Affinity_ev 3.424

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -7.189

PM7_Electronigativity_ev 7.189

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 6.863442363877822

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

SMILES c1cc(ccc1c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C4CC[NH+](CC4)Cc5ncc[nH]5)CC(=O)OC

Canonical_SMILES CCCCCc1ccc(cc1)C(=O)N([C@@H]1CC[N@H+](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)/p+1/fC37H45N4O3/h38,40H/q+1

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)/p+1

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:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-3.1491,4.9699,0;-2.3835,5.6132,0;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;-1.7718,4.1135,0;.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;-1.1275,3.3488,0;5.7632,-8.2307,0;4.4791,-6.6973,0;5.1211,-7.464,0;-2.7709,4.0427,0;-1.5317,5.0889,0;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;-3.6345,5.0899,0;-2.4202,6.1119,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;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;-1.069,5.2784,0;.3221,2.3928,0;

Duplicates DB02505_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p7.sdf

Formula	C₃₇H₄₅N₄O₃
MW	593.79
InChIKey	JJVQUUYZGJWBPW-OLAZUUONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.34
logP	6.984
PSA	79.73
MR	180.649
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.69768
PM7_Total_Energy_ev	-6776.7651
PM7_Electronic_Energy_ev	-70562.24774
PM7_Dipole_Debye	20.20356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-3.424
PM7_COSMO_Area_square_ang	645.07
PM7_COSMO_Volue_cubic_ang	760.94
PM7_Electron_Affinity_ev	3.424
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-7.189
PM7_Electronigativity_ev	7.189
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	6.863442363877822
OPENEYE_Name	methyl 2-[4-[4-[[[1-(1~{H}-imidazol-2-ylmethyl)piperidin-1-ium-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate
SMILES	c1cc(ccc1c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C4CC[NH+](CC4)Cc5ncc[nH]5)CC(=O)OC
Canonical_SMILES	CCCCCc1ccc(cc1)C(=O)N([C@@H]1CC[N@H+](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)/p+1/fC37H45N4O3/h38,40H/q+1
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)/p+1
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:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-3.1491,4.9699,0;-2.3835,5.6132,0;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;-1.7718,4.1135,0;.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;-1.1275,3.3488,0;5.7632,-8.2307,0;4.4791,-6.6973,0;5.1211,-7.464,0;-2.7709,4.0427,0;-1.5317,5.0889,0;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;-3.6345,5.0899,0;-2.4202,6.1119,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;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;-1.069,5.2784,0;.3221,2.3928,0;
Duplicates	DB02505_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02505_p7.sdf