CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13642_p0 (11417)

Formula C₂₀H₂₅NO

MW 295.42

InChIKey RQXCLMGKHJWMOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 3.7364

PSA 23.47

MR 95.2858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.17484

PM7_Total_Energy_ev -3275.126

PM7_Electronic_Energy_ev -26430.92216

PM7_Dipole_Debye 1.17452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 338.72

PM7_COSMO_Volue_cubic_ang 387.93

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.177189678600969

OPENEYE_Name 1,1-diphenyl-3-(1-piperidyl)propan-1-ol

SMILES c1ccc(cc1)C(c2ccccc2)(CCN3CCCCC3)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)CCN1CCCCC1

InChI 1/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2

InChI_3D 1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2

AuxInfo 1/0/N:1,2,13,3,4,5,6,14,15,7,8,9,10,18,16,17,19,11,12,20,21,22/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/rA:47nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s11s12s18;s16s17s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:3.7604,5.0104,0;-3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.75,5.0104,0;-1.75,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;4.2604,5.0104,0;-4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7103,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;.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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,6.2604,0;

Duplicates DB13642_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p0.sdf

Formula	C₂₀H₂₅NO
MW	295.42
InChIKey	RQXCLMGKHJWMOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	3.7364
PSA	23.47
MR	95.2858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.17484
PM7_Total_Energy_ev	-3275.126
PM7_Electronic_Energy_ev	-26430.92216
PM7_Dipole_Debye	1.17452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	338.72
PM7_COSMO_Volue_cubic_ang	387.93
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.177189678600969
OPENEYE_Name	1,1-diphenyl-3-(1-piperidyl)propan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2)(CCN3CCCCC3)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)CCN1CCCCC1
InChI	1/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2
InChI_3D	1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2
AuxInfo	1/0/N:1,2,13,3,4,5,6,14,15,7,8,9,10,18,16,17,19,11,12,20,21,22/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/rA:47nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s11s12s18;s16s17s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:3.7604,5.0104,0;-3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.75,5.0104,0;-1.75,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;4.2604,5.0104,0;-4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7103,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;.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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,6.2604,0;
Duplicates	DB13642_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p0.sdf