CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04387_p0 (4700)

Formula C₉H₁₉NO

MW 157.26

InChIKey QWDRYURVUDZKSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.9767

PSA 46.25

MR 47.1322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.76079

PM7_Total_Energy_ev -1844.13216

PM7_Electronic_Energy_ev -11035.46418

PM7_Dipole_Debye 3.19111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev 2.502

PM7_COSMO_Area_square_ang 210.43

PM7_COSMO_Volue_cubic_ang 223.6

PM7_Electron_Affinity_ev -2.502

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 12.267

PM7_Global_Hardness_ev 6.1335

PM7_Global_Softness_ev 0.16303904785196055

PM7_Chemical_Potential_ev -3.6315

PM7_Electronigativity_ev 3.6315

PM7_Back_Donation_Energy_ev -1.533375

PM7_Electrophilicity_ev 1.0750625458547323

OPENEYE_Name (2~{S})-2-amino-3-cyclohexyl-propan-1-ol

SMILES C1CCC(CC1)CC(CO)N

Canonical_SMILES OC[C@H](CC1CCCCC1)N

InChI 1/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2

InChI_3D 1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:30cCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;s7s8;s9;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.007,4.7578,0;-3.0604,5.6431,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-2.1542,3.7914,0;-.5368,4.5877,0;-1.0948,5.2501,0;-2.8903,6.1133,0;

Duplicates DB04387_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p0.sdf

Formula	C₉H₁₉NO
MW	157.26
InChIKey	QWDRYURVUDZKSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.9767
PSA	46.25
MR	47.1322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.76079
PM7_Total_Energy_ev	-1844.13216
PM7_Electronic_Energy_ev	-11035.46418
PM7_Dipole_Debye	3.19111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	2.502
PM7_COSMO_Area_square_ang	210.43
PM7_COSMO_Volue_cubic_ang	223.6
PM7_Electron_Affinity_ev	-2.502
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	12.267
PM7_Global_Hardness_ev	6.1335
PM7_Global_Softness_ev	0.16303904785196055
PM7_Chemical_Potential_ev	-3.6315
PM7_Electronigativity_ev	3.6315
PM7_Back_Donation_Energy_ev	-1.533375
PM7_Electrophilicity_ev	1.0750625458547323
OPENEYE_Name	(2~{S})-2-amino-3-cyclohexyl-propan-1-ol
SMILES	C1CCC(CC1)CC(CO)N
Canonical_SMILES	OC[C@H](CC1CCCCC1)N
InChI	1/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2
InChI_3D	1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/rA:30cCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;s7s8;s9;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.007,4.7578,0;-3.0604,5.6431,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-2.1542,3.7914,0;-.5368,4.5877,0;-1.0948,5.2501,0;-2.8903,6.1133,0;
Duplicates	DB04387_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p0.sdf