CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11096_s0 (9030)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey SOXAGEOHPCXXIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.4676

PSA 52.32

MR 83.2749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.47638

PM7_Total_Energy_ev -3203.59847

PM7_Electronic_Energy_ev -25408.84912

PM7_Dipole_Debye 0.63711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 306.36

PM7_COSMO_Volue_cubic_ang 364.54

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.3620624472828053

OPENEYE_Name [(1~{S},2~{S},5~{S})-2-isopropyl-5-methyl-cyclohexyl] 2-aminobenzoate

SMILES c1ccc(c(c1)C(=O)OC2CC(CCC2C(C)C)C)N

Canonical_SMILES C[C@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C

InChI 1/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3

InChI_3D 1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3/t12-,13-,16-/m0/s1

AuxInfo 1/0/N:15,16,14,1,2,3,4,8,9,10,17,11,12,5,6,13,7,18,19,20/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s8s10;s9;s10s12;s11;;;s12s15s16;s6;d7;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;6.0958,2.0093,0;5.4514,1.2445,0;4.772,3.1311,0;5.7611,2.9517,0;4.4624,1.4239,0;4.1177,2.3681,0;5.7714,4.7016,0;3.4572,-.3231,0;4.4543,-1.3261,0;4.4572,-.3261,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5303,2.2567,0;6.4157,1.625,0;5.8837,.9932,0;5.2786,.7753,0;4.3413,3.3849,0;4.9463,3.5997,0;6.2541,3.0351,0;3.9699,1.3376,0;3.7989,2.7533,0;6.2714,4.6987,0;5.2714,4.7046,0;5.7743,5.2016,0;3.4557,-.8231,0;3.4587,.1769,0;2.9572,-.3216,0;3.9543,-1.3246,0;4.9543,-1.3275,0;4.4528,-1.8261,0;4.9572,-.3275,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB11096_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11096_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11096_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11096_s0.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	SOXAGEOHPCXXIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.4676
PSA	52.32
MR	83.2749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.47638
PM7_Total_Energy_ev	-3203.59847
PM7_Electronic_Energy_ev	-25408.84912
PM7_Dipole_Debye	0.63711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	306.36
PM7_COSMO_Volue_cubic_ang	364.54
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.3620624472828053
OPENEYE_Name	[(1~{S},2~{S},5~{S})-2-isopropyl-5-methyl-cyclohexyl] 2-aminobenzoate
SMILES	c1ccc(c(c1)C(=O)OC2CC(CCC2C(C)C)C)N
Canonical_SMILES	C[C@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C
InChI	1/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3
InChI_3D	1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3/t12-,13-,16-/m0/s1
AuxInfo	1/0/N:15,16,14,1,2,3,4,8,9,10,17,11,12,5,6,13,7,18,19,20/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;;s8s10;s9;s10s12;s11;;;s12s15s16;s6;d7;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;6.0958,2.0093,0;5.4514,1.2445,0;4.772,3.1311,0;5.7611,2.9517,0;4.4624,1.4239,0;4.1177,2.3681,0;5.7714,4.7016,0;3.4572,-.3231,0;4.4543,-1.3261,0;4.4572,-.3261,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5303,2.2567,0;6.4157,1.625,0;5.8837,.9932,0;5.2786,.7753,0;4.3413,3.3849,0;4.9463,3.5997,0;6.2541,3.0351,0;3.9699,1.3376,0;3.7989,2.7533,0;6.2714,4.6987,0;5.2714,4.7046,0;5.7743,5.2016,0;3.4557,-.8231,0;3.4587,.1769,0;2.9572,-.3216,0;3.9543,-1.3246,0;4.9543,-1.3275,0;4.4528,-1.8261,0;4.9572,-.3275,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB11096_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11096_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11096_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11096_s0.sdf