CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01525_p7 (1729)

Formula C₉H₁₅NO₃

MW 185.22

InChIKey PHMBVCPLDPDESM-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP 0.0667

PSA 61.97

MR 51.8563

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.359

PM7_Total_Energy_ev -2379.60022

PM7_Electronic_Energy_ev -14789.40919

PM7_Dipole_Debye 12.69907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 196.39

PM7_COSMO_Volue_cubic_ang 221.3

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.2305004479283315

OPENEYE_Name (1~{R},2~{R},3~{S},5~{S},8~{S})-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES C(=O)(C1C2CCC([NH+]2C)CC1O)[O-]

Canonical_SMILES O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)[N@H+]2C

InChI 1/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/f/h10H

InChI_3D 1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/p+1/t5-,6+,7-,8+/m0/s1

AuxInfo 1/1/N:9,2,3,4,6,7,8,5,1,10,13,11,12/E:(12,13)/F:m/E:m/rA:28cCCCCCCCCCN+OO-OHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s4;s3s5;s4s5;;s6s7s9;d1;s1;s8;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s13;s10;/rC:-1.1014,-.7406,0;-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;-1.9728,3.8288,0;-2.0369,-1.0939,0;-.3277,-1.374,0;.9876,-.1572,0;-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;-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;1.3025,.2312,0;-2.4162,4.06,0;

Duplicates DB01525_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01525_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01525_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01525_p7.sdf

Formula	C₉H₁₅NO₃
MW	185.22
InChIKey	PHMBVCPLDPDESM-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	0.0667
PSA	61.97
MR	51.8563
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.359
PM7_Total_Energy_ev	-2379.60022
PM7_Electronic_Energy_ev	-14789.40919
PM7_Dipole_Debye	12.69907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	196.39
PM7_COSMO_Volue_cubic_ang	221.3
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.2305004479283315
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},8~{S})-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	C(=O)(C1C2CCC([NH+]2C)CC1O)[O-]
Canonical_SMILES	O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)[N@H+]2C
InChI	1/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/f/h10H
InChI_3D	1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/p+1/t5-,6+,7-,8+/m0/s1
AuxInfo	1/1/N:9,2,3,4,6,7,8,5,1,10,13,11,12/E:(12,13)/F:m/E:m/rA:28cCCCCCCCCCN+OO-OHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s4;s3s5;s4s5;;s6s7s9;d1;s1;s8;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s13;s10;/rC:-1.1014,-.7406,0;-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;-1.9728,3.8288,0;-2.0369,-1.0939,0;-.3277,-1.374,0;.9876,-.1572,0;-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;-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;1.3025,.2312,0;-2.4162,4.06,0;
Duplicates	DB01525_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01525_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01525_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01525_p7.sdf