CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04026_p7 (4325)

Formula C₈H₁₆NO

MW 142.22

InChIKey CYHOMWAPJJPNMW-PPCFCSTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.756

PSA 24.67

MR 45.2775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.88418

PM7_Total_Energy_ev -1674.09961

PM7_Electronic_Energy_ev -9981.61485

PM7_Dipole_Debye 4.97856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.334

PM7_LUMO_Energy_ev -3.806

PM7_COSMO_Area_square_ang 177.69

PM7_COSMO_Volue_cubic_ang 190.04

PM7_Electron_Affinity_ev 3.806

PM7_Ionization_Energy_ev 14.334

PM7_Energy_Gap_ev 10.528

PM7_Global_Hardness_ev 5.264

PM7_Global_Softness_ev 0.1899696048632219

PM7_Chemical_Potential_ev -9.07

PM7_Electronigativity_ev 9.07

PM7_Back_Donation_Energy_ev -1.316

PM7_Electrophilicity_ev 7.813915273556231

OPENEYE_Name (1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

SMILES C1CC2CC(CC1[NH+]2C)O

Canonical_SMILES O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/fC8H16NO/h9H/q+1

InChI_3D 1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8-

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3s4;;s5s6s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s10;s9;/rC:-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;.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;-.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;1.3025,.2312,0;-2.4162,4.06,0;

Duplicates DB04026_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p7.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	CYHOMWAPJJPNMW-PPCFCSTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.756
PSA	24.67
MR	45.2775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.88418
PM7_Total_Energy_ev	-1674.09961
PM7_Electronic_Energy_ev	-9981.61485
PM7_Dipole_Debye	4.97856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.334
PM7_LUMO_Energy_ev	-3.806
PM7_COSMO_Area_square_ang	177.69
PM7_COSMO_Volue_cubic_ang	190.04
PM7_Electron_Affinity_ev	3.806
PM7_Ionization_Energy_ev	14.334
PM7_Energy_Gap_ev	10.528
PM7_Global_Hardness_ev	5.264
PM7_Global_Softness_ev	0.1899696048632219
PM7_Chemical_Potential_ev	-9.07
PM7_Electronigativity_ev	9.07
PM7_Back_Donation_Energy_ev	-1.316
PM7_Electrophilicity_ev	7.813915273556231
OPENEYE_Name	(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILES	C1CC2CC(CC1[NH+]2C)O
Canonical_SMILES	O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/fC8H16NO/h9H/q+1
InChI_3D	1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8-
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3s4;;s5s6s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s10;s9;/rC:-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;.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;-.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;1.3025,.2312,0;-2.4162,4.06,0;
Duplicates	DB04026_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p7.sdf