CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08071_p0 (7612)

Formula C₁₈H₂₉N

MW 259.43

InChIKey UEEAJOUBQAEABH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 4.6286

PSA 3.24

MR 88.982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.95212

PM7_Total_Energy_ev -2789.23096

PM7_Electronic_Energy_ev -22927.46642

PM7_Dipole_Debye 1.88736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev 0.457

PM7_COSMO_Area_square_ang 316.64

PM7_COSMO_Volue_cubic_ang 379.38

PM7_Electron_Affinity_ev -0.457

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -3.9605

PM7_Electronigativity_ev 3.9605

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 1.7753888228636105

OPENEYE_Name (1~{R},2~{S})-1-methyl-2-[(2~{S},4~{R})-2-methyl-4-phenyl-pentyl]piperidine

SMILES c1ccc(cc1)C(C)CC(C)CC2CCCCN2C

Canonical_SMILES C[C@@H](C[C@H](c1ccccc1)C)C[C@@H]1CCCCN1C

InChI 1/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3

InChI_3D 1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1

AuxInfo 1/0/N:13,12,14,1,2,3,7,8,4,5,9,10,16,15,18,17,6,11,19/E:(5,6)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;;s11;;s6s12s16;s13s15s16;s10s11s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-1.2782,6.5561,0;-.5114,7.1981,0;-1.1113,5.5701,0;.4318,6.8506,0;-.168,5.2226,0;.6083,5.8611,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5961,6.1944,0;2.4973,3.0337,0;0,3.0104,0;1.2132,2.441,0;1.9046,4.3177,0;2.2504,5.2561,0;1.5589,3.3794,0;0,2.0104,0;-1.7473,6.7289,0;-.597,7.6907,0;-1.496,5.2508,0;.8151,7.1716,0;-.0846,4.7296,0;.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;1.3597,1.4149,0;2.1269,6.3673,0;2.7689,6.6636,0;3.0652,6.0215,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.6824,2.2682,0;.744,2.6139,0;2.3738,4.1449,0;1.4355,4.4906,0;2.7195,5.0832,0;1.0898,3.5522,0;

Duplicates DB08071_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p0.sdf

Formula	C₁₈H₂₉N
MW	259.43
InChIKey	UEEAJOUBQAEABH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	4.6286
PSA	3.24
MR	88.982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.95212
PM7_Total_Energy_ev	-2789.23096
PM7_Electronic_Energy_ev	-22927.46642
PM7_Dipole_Debye	1.88736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	0.457
PM7_COSMO_Area_square_ang	316.64
PM7_COSMO_Volue_cubic_ang	379.38
PM7_Electron_Affinity_ev	-0.457
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-3.9605
PM7_Electronigativity_ev	3.9605
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	1.7753888228636105
OPENEYE_Name	(1~{R},2~{S})-1-methyl-2-[(2~{S},4~{R})-2-methyl-4-phenyl-pentyl]piperidine
SMILES	c1ccc(cc1)C(C)CC(C)CC2CCCCN2C
Canonical_SMILES	C[C@@H](C[C@H](c1ccccc1)C)C[C@@H]1CCCCN1C
InChI	1/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3
InChI_3D	1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1
AuxInfo	1/0/N:13,12,14,1,2,3,7,8,4,5,9,10,16,15,18,17,6,11,19/E:(5,6)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;;s11;;s6s12s16;s13s15s16;s10s11s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-1.2782,6.5561,0;-.5114,7.1981,0;-1.1113,5.5701,0;.4318,6.8506,0;-.168,5.2226,0;.6083,5.8611,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5961,6.1944,0;2.4973,3.0337,0;0,3.0104,0;1.2132,2.441,0;1.9046,4.3177,0;2.2504,5.2561,0;1.5589,3.3794,0;0,2.0104,0;-1.7473,6.7289,0;-.597,7.6907,0;-1.496,5.2508,0;.8151,7.1716,0;-.0846,4.7296,0;.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;1.3597,1.4149,0;2.1269,6.3673,0;2.7689,6.6636,0;3.0652,6.0215,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.6824,2.2682,0;.744,2.6139,0;2.3738,4.1449,0;1.4355,4.4906,0;2.7195,5.0832,0;1.0898,3.5522,0;
Duplicates	DB08071_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p0.sdf