CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09300 (8945)

Formula C₂₁H₃₀NO₄

MW 360.47

InChIKey YBCNXCRZPWQOBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.1918

PSA 59.06

MR 103.764

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.13627

PM7_Total_Energy_ev -4343.96315

PM7_Electronic_Energy_ev -37697.85302

PM7_Dipole_Debye 10.28609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.821

PM7_LUMO_Energy_ev -3.732

PM7_COSMO_Area_square_ang 379.04

PM7_COSMO_Volue_cubic_ang 453.9

PM7_Electron_Affinity_ev 3.732

PM7_Ionization_Energy_ev 11.821

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -7.7765

PM7_Electronigativity_ev 7.7765

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 7.4760727222153545

OPENEYE_Name [(1~{R},2~{R},4~{S},5~{S})-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CC3C4C(O4)C(C2)[N+]3(C)CCCC)CO

Canonical_SMILES CCCC[N@+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@@H]1[C@H]2O1)OC(=O)[C@@H](c1ccccc1)CO

InChI 1/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1

InChI_3D 1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22+/m1/s1

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,19,8,9,20,6,14,21,10,11,12,13,7,22,25,23,26,24/E:(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:22+1/rA:56cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;s15;s17;s18;;s6s7s20;s10s11s16s19;d7;s12s13;s20;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:5.9341,3.8318,0;4.996,4.1783,0;6.1087,2.8471,0;4.2248,3.5336,0;5.3375,2.2024,0;4.3916,2.5424,0;2.2817,.7786,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;2.5451,-3.3212,0;.4404,1.062,0;1.8187,-2.634,0;1.0923,-1.9467,0;.3659,-1.2594,0;3.6903,.6528,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;4.3317,-.1145,0;1.3427,1.1224,0;6.3177,4.1525,0;4.9108,4.671,0;6.5785,2.6759,0;3.7557,3.7069,0;5.4249,1.7101,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;2.8887,-2.958,0;2.2015,-3.6844,0;2.9083,-3.6649,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;1.4751,-2.9972,0;2.1623,-2.2708,0;.7487,-2.3099,0;1.4359,-1.5835,0;.0223,-1.6226,0;.7095,-.8962,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;

Duplicates DB09300

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09300.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09300.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09300.sdf

Formula	C₂₁H₃₀NO₄
MW	360.47
InChIKey	YBCNXCRZPWQOBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.1918
PSA	59.06
MR	103.764
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.13627
PM7_Total_Energy_ev	-4343.96315
PM7_Electronic_Energy_ev	-37697.85302
PM7_Dipole_Debye	10.28609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.821
PM7_LUMO_Energy_ev	-3.732
PM7_COSMO_Area_square_ang	379.04
PM7_COSMO_Volue_cubic_ang	453.9
PM7_Electron_Affinity_ev	3.732
PM7_Ionization_Energy_ev	11.821
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-7.7765
PM7_Electronigativity_ev	7.7765
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	7.4760727222153545
OPENEYE_Name	[(1~{R},2~{R},4~{S},5~{S})-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3C4C(O4)C(C2)[N+]3(C)CCCC)CO
Canonical_SMILES	CCCC[N@+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@@H]1[C@H]2O1)OC(=O)[C@@H](c1ccccc1)CO
InChI	1/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1
InChI_3D	1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22+/m1/s1
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,19,8,9,20,6,14,21,10,11,12,13,7,22,25,23,26,24/E:(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:22+1/rA:56cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s10;s11s12;s8s9;;;s15;s17;s18;;s6s7s20;s10s11s16s19;d7;s12s13;s20;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:5.9341,3.8318,0;4.996,4.1783,0;6.1087,2.8471,0;4.2248,3.5336,0;5.3375,2.2024,0;4.3916,2.5424,0;2.2817,.7786,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;2.5451,-3.3212,0;.4404,1.062,0;1.8187,-2.634,0;1.0923,-1.9467,0;.3659,-1.2594,0;3.6903,.6528,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;4.3317,-.1145,0;1.3427,1.1224,0;6.3177,4.1525,0;4.9108,4.671,0;6.5785,2.6759,0;3.7557,3.7069,0;5.4249,1.7101,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;2.8887,-2.958,0;2.2015,-3.6844,0;2.9083,-3.6649,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;1.4751,-2.9972,0;2.1623,-2.2708,0;.7487,-2.3099,0;1.4359,-1.5835,0;.0223,-1.6226,0;.7095,-.8962,0;3.3067,.3321,0;4.0739,.9734,0;2.7283,1.8036,0;4.1598,-.584,0;
Duplicates	DB09300
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09300.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09300.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09300.sdf