CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08978 (8605)

Formula C₃₁H₃₄NO₄

MW 484.61

InChIKey CSYZZFNWCDOVIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 4.9544

PSA 63.6

MR 145.523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.55965

PM7_Total_Energy_ev -5627.1896

PM7_Electronic_Energy_ev -54041.86676

PM7_Dipole_Debye 5.23599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.55

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 490.41

PM7_COSMO_Volue_cubic_ang 607.03

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 11.55

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -7.6065

PM7_Electronigativity_ev 7.6065

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 7.3359759414225945

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

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)C[N+]3(C4CCC3CC(C4)OC(=O)C(c5ccccc5)CO)C

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@@+]2(C)CC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1

InChI_3D 1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32-/m1/s1

AuxInfo 1/0/N:28,1,2,3,4,5,6,7,8,13,14,9,10,11,12,21,22,23,24,29,30,15,16,18,17,25,26,27,31,19,20,32,35,33,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(26,27)/CRV:32+1/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10s15;s11d12;d13s14;s17;;;s21;;;s21s23;s22s24;s23s24;;s19;;s18s20s30;s25s26s28s29;d19;d20;s30;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s35;/rC:-4.0048,10.7687,0;6.3187,-.1287,0;-3.1167,10.3089,0;-4.8501,10.2344,0;5.691,-.9072,0;5.9637,.8062,0;-3.0736,9.3047,0;-4.807,9.2302,0;-2.9874,7.3013,0;-4.7208,7.2268,0;-2.9443,6.2971,0;-4.6777,6.2225,0;4.6983,-.7493,0;4.971,.9642,0;-3.9185,8.7602,0;-3.8755,7.7611,0;-3.7892,5.7526,0;4.3333,.1873,0;-3.7462,4.7535,0;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;;-1.1924,4.4541,0;-2.8595,4.2911,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;-4.59,4.2167,0;1.2598,1.5533,0;2.9194,2.4375,0;.9876,-.1572,0;-4.0263,11.2683,0;6.8125,-.2073,0;-2.6953,10.5779,0;-5.2931,10.4662,0;5.8705,-1.3739,0;6.2793,1.1941,0;-2.6295,9.0748,0;-5.2296,8.963,0;-2.566,7.5703,0;-5.1638,7.4586,0;-2.5002,6.0672,0;-5.1003,5.9554,0;4.3845,-1.1385,0;4.7936,1.4316,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6283,4.7345,0;-3.0907,3.8478,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;

Duplicates DB08978

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08978.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08978.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08978.sdf

Formula	C₃₁H₃₄NO₄
MW	484.61
InChIKey	CSYZZFNWCDOVIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	4.9544
PSA	63.6
MR	145.523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.55965
PM7_Total_Energy_ev	-5627.1896
PM7_Electronic_Energy_ev	-54041.86676
PM7_Dipole_Debye	5.23599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.55
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	490.41
PM7_COSMO_Volue_cubic_ang	607.03
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	11.55
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-7.6065
PM7_Electronigativity_ev	7.6065
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	7.3359759414225945
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)C[N+]3(C4CCC3CC(C4)OC(=O)C(c5ccccc5)CO)C
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@@+]2(C)CC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1
InChI_3D	1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32-/m1/s1
AuxInfo	1/0/N:28,1,2,3,4,5,6,7,8,13,14,9,10,11,12,21,22,23,24,29,30,15,16,18,17,25,26,27,31,19,20,32,35,33,34,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(26,27)/CRV:32+1/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10s15;s11d12;d13s14;s17;;;s21;;;s21s23;s22s24;s23s24;;s19;;s18s20s30;s25s26s28s29;d19;d20;s30;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s35;/rC:-4.0048,10.7687,0;6.3187,-.1287,0;-3.1167,10.3089,0;-4.8501,10.2344,0;5.691,-.9072,0;5.9637,.8062,0;-3.0736,9.3047,0;-4.807,9.2302,0;-2.9874,7.3013,0;-4.7208,7.2268,0;-2.9443,6.2971,0;-4.6777,6.2225,0;4.6983,-.7493,0;4.971,.9642,0;-3.9185,8.7602,0;-3.8755,7.7611,0;-3.7892,5.7526,0;4.3333,.1873,0;-3.7462,4.7535,0;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;;-1.1924,4.4541,0;-2.8595,4.2911,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;-4.59,4.2167,0;1.2598,1.5533,0;2.9194,2.4375,0;.9876,-.1572,0;-4.0263,11.2683,0;6.8125,-.2073,0;-2.6953,10.5779,0;-5.2931,10.4662,0;5.8705,-1.3739,0;6.2793,1.1941,0;-2.6295,9.0748,0;-5.2296,8.963,0;-2.566,7.5703,0;-5.1638,7.4586,0;-2.5002,6.0672,0;-5.1003,5.9554,0;4.3845,-1.1385,0;4.7936,1.4316,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6283,4.7345,0;-3.0907,3.8478,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;
Duplicates	DB08978
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08978.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08978.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08978.sdf