CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08740_p0 (8363)

Formula C₁₄H₂₉NO₂

MW 243.39

InChIKey KGYZGGUJJIVOQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.7523

PSA 66.48

MR 72.329

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.14107

PM7_Total_Energy_ev -2889.44797

PM7_Electronic_Energy_ev -21764.52771

PM7_Dipole_Debye 4.85261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev 2.463

PM7_COSMO_Area_square_ang 299.47

PM7_COSMO_Volue_cubic_ang 343.82

PM7_Electron_Affinity_ev -2.463

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 12.617

PM7_Global_Hardness_ev 6.3085

PM7_Global_Softness_ev 0.1585162875485456

PM7_Chemical_Potential_ev -3.8455

PM7_Electronigativity_ev 3.8455

PM7_Back_Donation_Energy_ev -1.577125

PM7_Electrophilicity_ev 1.1720591463897916

OPENEYE_Name (2~{S},3~{R},4~{S})-2-amino-1-cyclohexyl-6-methyl-heptane-3,4-diol

SMILES C1CCC(CC1)CC(C(C(CC(C)C)O)O)N

Canonical_SMILES N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1

InChI 1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3

InChI_3D 1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,10,9,11,6,12,13,14,15,16,17/E:(1,2)(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;;s7s8s10;s9;s10;s12s13;s12;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5842,7.8169,0;-4.9933,7.9374,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-4.349,7.1727,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.007,4.7578,0;-2.2956,6.2874,0;-3.1809,4.234,0;.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;-3.2621,7.4346,0;-3.9063,8.1993,0;-3.2018,8.1391,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-5.3154,8.3198,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.3223,6.73,0;-4.0871,6.0857,0;-4.7314,6.8505,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.0337,5.2005,0;-.5368,4.5877,0;-1.0948,5.2501,0;-2.3834,6.7796,0;-3.0931,3.7418,0;

Duplicates DB08740_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p0.sdf

Formula	C₁₄H₂₉NO₂
MW	243.39
InChIKey	KGYZGGUJJIVOQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.7523
PSA	66.48
MR	72.329
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.14107
PM7_Total_Energy_ev	-2889.44797
PM7_Electronic_Energy_ev	-21764.52771
PM7_Dipole_Debye	4.85261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	2.463
PM7_COSMO_Area_square_ang	299.47
PM7_COSMO_Volue_cubic_ang	343.82
PM7_Electron_Affinity_ev	-2.463
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	12.617
PM7_Global_Hardness_ev	6.3085
PM7_Global_Softness_ev	0.1585162875485456
PM7_Chemical_Potential_ev	-3.8455
PM7_Electronigativity_ev	3.8455
PM7_Back_Donation_Energy_ev	-1.577125
PM7_Electrophilicity_ev	1.1720591463897916
OPENEYE_Name	(2~{S},3~{R},4~{S})-2-amino-1-cyclohexyl-6-methyl-heptane-3,4-diol
SMILES	C1CCC(CC1)CC(C(C(CC(C)C)O)O)N
Canonical_SMILES	N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1
InChI	1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3
InChI_3D	1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,10,9,11,6,12,13,14,15,16,17/E:(1,2)(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;;s7s8s10;s9;s10;s12s13;s12;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5842,7.8169,0;-4.9933,7.9374,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-4.349,7.1727,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.007,4.7578,0;-2.2956,6.2874,0;-3.1809,4.234,0;.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;-3.2621,7.4346,0;-3.9063,8.1993,0;-3.2018,8.1391,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-5.3154,8.3198,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.3223,6.73,0;-4.0871,6.0857,0;-4.7314,6.8505,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.0337,5.2005,0;-.5368,4.5877,0;-1.0948,5.2501,0;-2.3834,6.7796,0;-3.0931,3.7418,0;
Duplicates	DB08740_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p0.sdf