CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15968 (12687)

Formula C₂₈H₃₈NO₄

MW 452.61

InChIKey ALVDDLOWVXJXCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 4.7836

PSA 55.76

MR 135.772

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.9514

PM7_Total_Energy_ev -5313.57465

PM7_Electronic_Energy_ev -50032.71913

PM7_Dipole_Debye 5.35837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.677

PM7_LUMO_Energy_ev -3.398

PM7_COSMO_Area_square_ang 478.9

PM7_COSMO_Volue_cubic_ang 575.5

PM7_Electron_Affinity_ev 3.398

PM7_Ionization_Energy_ev 11.677

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -7.5375

PM7_Electronigativity_ev 7.5375

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 6.862411674115231

OPENEYE_Name [(1~{R},5~{S})-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)[N+]3(C)Cc4ccc(cc4)OCCCC)CO

Canonical_SMILES CCCCOc1ccc(cc1)C[N@+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@@H](c1ccccc1)CO

InChI 1/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1

InChI_3D 1S/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26+,27-,29-/m1/s1

AuxInfo 1/0/N:21,22,24,25,1,2,3,4,5,6,7,14,15,8,9,26,16,17,23,27,10,11,18,19,12,20,28,13,29,31,30,32,33/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(23,24)/CRV:29+1/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s14;;;s14s16;s15s17;s16s17;;;s10;s21;s24;s25;;s11s13s27;s18s19s22s23;d13;s27;s12s26;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;.5187,4.7135,0;-.5662,6.0675,0;1.3031,5.3421,0;.2182,6.696,0;-.412,5.0794,0;4.3333,.1873,0;1.1568,6.3365,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;5.6641,5.5091,0;-2.8595,4.2911,0;-1.1924,4.4541,0;4.7324,5.8723,0;3.8007,6.2355,0;2.8689,6.5986,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.9194,2.4375,0;1.9372,6.9618,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;.5936,4.2192,0;-1.0324,6.2484,0;1.7684,5.1591,0;.1411,7.19,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.4825,5.0432,0;5.8457,5.975,0;6.13,5.3275,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.8798,4.0639,0;-1.5051,4.8443,0;4.914,6.3381,0;4.5508,5.4064,0;3.9823,6.7013,0;3.6191,5.7696,0;3.0505,7.0645,0;2.6874,6.1328,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;

Duplicates DB15968

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15968.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15968.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15968.sdf

Formula	C₂₈H₃₈NO₄
MW	452.61
InChIKey	ALVDDLOWVXJXCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	4.7836
PSA	55.76
MR	135.772
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.9514
PM7_Total_Energy_ev	-5313.57465
PM7_Electronic_Energy_ev	-50032.71913
PM7_Dipole_Debye	5.35837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.677
PM7_LUMO_Energy_ev	-3.398
PM7_COSMO_Area_square_ang	478.9
PM7_COSMO_Volue_cubic_ang	575.5
PM7_Electron_Affinity_ev	3.398
PM7_Ionization_Energy_ev	11.677
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-7.5375
PM7_Electronigativity_ev	7.5375
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	6.862411674115231
OPENEYE_Name	[(1~{R},5~{S})-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)[N+]3(C)Cc4ccc(cc4)OCCCC)CO
Canonical_SMILES	CCCCOc1ccc(cc1)C[N@+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@@H](c1ccccc1)CO
InChI	1/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1
InChI_3D	1S/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26+,27-,29-/m1/s1
AuxInfo	1/0/N:21,22,24,25,1,2,3,4,5,6,7,14,15,8,9,26,16,17,23,27,10,11,18,19,12,20,28,13,29,31,30,32,33/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(23,24)/CRV:29+1/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;s14;;;s14s16;s15s17;s16s17;;;s10;s21;s24;s25;;s11s13s27;s18s19s22s23;d13;s27;s12s26;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;.5187,4.7135,0;-.5662,6.0675,0;1.3031,5.3421,0;.2182,6.696,0;-.412,5.0794,0;4.3333,.1873,0;1.1568,6.3365,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;5.6641,5.5091,0;-2.8595,4.2911,0;-1.1924,4.4541,0;4.7324,5.8723,0;3.8007,6.2355,0;2.8689,6.5986,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.9194,2.4375,0;1.9372,6.9618,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;.5936,4.2192,0;-1.0324,6.2484,0;1.7684,5.1591,0;.1411,7.19,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.4825,5.0432,0;5.8457,5.975,0;6.13,5.3275,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.8798,4.0639,0;-1.5051,4.8443,0;4.914,6.3381,0;4.5508,5.4064,0;3.9823,6.7013,0;3.6191,5.7696,0;3.0505,7.0645,0;2.6874,6.1328,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;
Duplicates	DB15968
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15968.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15968.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15968.sdf