CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04026_p0 (4324)

Formula C₈H₁₅NO

MW 141.21

InChIKey CYHOMWAPJJPNMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.5418

PSA 23.47

MR 44.3148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.8016

PM7_Total_Energy_ev -1666.83653

PM7_Electronic_Energy_ev -9699.76604

PM7_Dipole_Debye 3.29115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 2.806

PM7_COSMO_Area_square_ang 174.63

PM7_COSMO_Volue_cubic_ang 185.15

PM7_Electron_Affinity_ev -2.806

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 11.741

PM7_Global_Hardness_ev 5.8705

PM7_Global_Softness_ev 0.17034324163188824

PM7_Chemical_Potential_ev -3.0645

PM7_Electronigativity_ev 3.0645

PM7_Back_Donation_Energy_ev -1.467625

PM7_Electrophilicity_ev 0.799860339834767

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

SMILES C1CC2CC(CC1N2C)O

Canonical_SMILES O[C@@H]1C[C@H]2CC[C@@H](C1)N2C

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

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

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,10/E:(2,3)(4,5)(6,7)/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3s4;;s5s6s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s10;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.3025,.2312,0;

Duplicates DB04026_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p0.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	CYHOMWAPJJPNMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.5418
PSA	23.47
MR	44.3148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.8016
PM7_Total_Energy_ev	-1666.83653
PM7_Electronic_Energy_ev	-9699.76604
PM7_Dipole_Debye	3.29115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	2.806
PM7_COSMO_Area_square_ang	174.63
PM7_COSMO_Volue_cubic_ang	185.15
PM7_Electron_Affinity_ev	-2.806
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	11.741
PM7_Global_Hardness_ev	5.8705
PM7_Global_Softness_ev	0.17034324163188824
PM7_Chemical_Potential_ev	-3.0645
PM7_Electronigativity_ev	3.0645
PM7_Back_Donation_Energy_ev	-1.467625
PM7_Electrophilicity_ev	0.799860339834767
OPENEYE_Name	(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILES	C1CC2CC(CC1N2C)O
Canonical_SMILES	O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3
InChI_3D	1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,10/E:(2,3)(4,5)(6,7)/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3s4;;s5s6s8;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s10;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.3025,.2312,0;
Duplicates	DB04026_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04026_p0.sdf