CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09056_s0_p0 (8701)

Formula C₂₁H₃₅NO

MW 317.51

InChIKey MQHLMHIZUIDKOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 4.5999

PSA 12.47

MR 104.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.37147

PM7_Total_Energy_ev -3534.15478

PM7_Electronic_Energy_ev -31269.89699

PM7_Dipole_Debye 1.53782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 368.89

PM7_COSMO_Volue_cubic_ang 454.25

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -4.0655

PM7_Electronigativity_ev 4.0655

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 1.7774266318959029

OPENEYE_Name (2~{R},6~{R})-4-[(2~{R})-3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholine

SMILES c1cc(ccc1CC(C)CN2CC(OC(C2)C)C)C(C)(C)CC

Canonical_SMILES CCC(c1ccc(cc1)C[C@H](CN1C[C@@H](C)O[C@@H](C1)C)C)(C)C

InChI 1/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3

InChI_3D 1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16-,17-,18-/m1/s1

AuxInfo 1/0/N:13,14,11,12,15,16,18,1,2,3,4,17,19,7,8,20,9,10,5,6,21,22,23/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/rA:58cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;;;;;s5;s13;;s14s17s19;s6s15s16s18;s7s8s19;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-1.38,-2.63,0;-1.38,-4.365,0;-2.3852,-2.63,0;-2.3852,-4.365,0;-.8825,-3.4975,0;-2.8929,-3.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;-6.6429,-3.4975,0;1.8675,-2.4975,0;-4.6429,-2.4975,0;-4.6429,-4.4975,0;.8675,-3.4975,0;-5.6429,-3.4975,0;.8675,-1.4975,0;.8675,-2.4975,0;-4.6429,-3.4975,0;.8675,-.4975,0;.8675,1.5129,0;-1.1294,-2.1974,0;-1.1294,-4.7977,0;-2.6339,-2.1963,0;-2.6339,-4.7988,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;-6.6429,-2.9975,0;-6.6429,-3.9975,0;-7.1429,-3.4975,0;1.8675,-1.9975,0;1.8675,-2.9975,0;2.3675,-2.4975,0;-4.1429,-2.4975,0;-5.1429,-2.4975,0;-4.6429,-1.9975,0;-5.1429,-4.4975,0;-4.1429,-4.4975,0;-4.6429,-4.9975,0;1.3675,-3.4975,0;.8675,-3.9975,0;-5.6429,-2.9975,0;-5.6429,-3.9975,0;1.3675,-1.4975,0;.3675,-1.4975,0;.3675,-2.4975,0;

Duplicates DB09056_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p0.sdf

Formula	C₂₁H₃₅NO
MW	317.51
InChIKey	MQHLMHIZUIDKOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	4.5999
PSA	12.47
MR	104.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.37147
PM7_Total_Energy_ev	-3534.15478
PM7_Electronic_Energy_ev	-31269.89699
PM7_Dipole_Debye	1.53782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	368.89
PM7_COSMO_Volue_cubic_ang	454.25
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-4.0655
PM7_Electronigativity_ev	4.0655
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	1.7774266318959029
OPENEYE_Name	(2~{R},6~{R})-4-[(2~{R})-3-[4-(1,1-dimethylpropyl)phenyl]-2-methyl-propyl]-2,6-dimethyl-morpholine
SMILES	c1cc(ccc1CC(C)CN2CC(OC(C2)C)C)C(C)(C)CC
Canonical_SMILES	CCC(c1ccc(cc1)C[C@H](CN1C[C@@H](C)O[C@@H](C1)C)C)(C)C
InChI	1/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3
InChI_3D	1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16-,17-,18-/m1/s1
AuxInfo	1/0/N:13,14,11,12,15,16,18,1,2,3,4,17,19,7,8,20,9,10,5,6,21,22,23/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/rA:58cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;;;;;s5;s13;;s14s17s19;s6s15s16s18;s7s8s19;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-1.38,-2.63,0;-1.38,-4.365,0;-2.3852,-2.63,0;-2.3852,-4.365,0;-.8825,-3.4975,0;-2.8929,-3.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;-6.6429,-3.4975,0;1.8675,-2.4975,0;-4.6429,-2.4975,0;-4.6429,-4.4975,0;.8675,-3.4975,0;-5.6429,-3.4975,0;.8675,-1.4975,0;.8675,-2.4975,0;-4.6429,-3.4975,0;.8675,-.4975,0;.8675,1.5129,0;-1.1294,-2.1974,0;-1.1294,-4.7977,0;-2.6339,-2.1963,0;-2.6339,-4.7988,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;-6.6429,-2.9975,0;-6.6429,-3.9975,0;-7.1429,-3.4975,0;1.8675,-1.9975,0;1.8675,-2.9975,0;2.3675,-2.4975,0;-4.1429,-2.4975,0;-5.1429,-2.4975,0;-4.6429,-1.9975,0;-5.1429,-4.4975,0;-4.1429,-4.4975,0;-4.6429,-4.9975,0;1.3675,-3.4975,0;.8675,-3.9975,0;-5.6429,-2.9975,0;-5.6429,-3.9975,0;1.3675,-1.4975,0;.3675,-1.4975,0;.3675,-2.4975,0;
Duplicates	DB09056_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09056_s0_p0.sdf