CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13642_p7 (11418)

Formula C₂₀H₂₆NO

MW 296.43

InChIKey RQXCLMGKHJWMOA-FSLXVYKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 3.9506

PSA 24.67

MR 96.2485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.88194

PM7_Total_Energy_ev -3282.75749

PM7_Electronic_Energy_ev -26879.95086

PM7_Dipole_Debye 11.44668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.061

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 340.38

PM7_COSMO_Volue_cubic_ang 395.1

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 12.061

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -7.763

PM7_Electronigativity_ev 7.763

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 7.010722312703583

OPENEYE_Name 1,1-diphenyl-3-piperidin-1-ium-1-yl-propan-1-ol

SMILES c1ccc(cc1)C(c2ccccc2)(CC[NH+]3CCCCC3)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)CC[NH+]1CCCCC1

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/p+1/fC20H26NO/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.4598,7.3011,0;-5.292,2.4555,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-1.0777,6.0058,0;-3.7545,3.7508,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;.8422,7.6233,0;-5.6744,2.1334,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;.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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.5526,5.5553,0;.3221,2.3928,0;

Duplicates DB13642_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p7.sdf

Formula	C₂₀H₂₆NO
MW	296.43
InChIKey	RQXCLMGKHJWMOA-FSLXVYKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	3.9506
PSA	24.67
MR	96.2485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.88194
PM7_Total_Energy_ev	-3282.75749
PM7_Electronic_Energy_ev	-26879.95086
PM7_Dipole_Debye	11.44668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.061
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	340.38
PM7_COSMO_Volue_cubic_ang	395.1
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	12.061
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-7.763
PM7_Electronigativity_ev	7.763
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	7.010722312703583
OPENEYE_Name	1,1-diphenyl-3-piperidin-1-ium-1-yl-propan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2)(CC[NH+]3CCCCC3)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)CC[NH+]1CCCCC1
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/p+1/fC20H26NO/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.4598,7.3011,0;-5.292,2.4555,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-1.0777,6.0058,0;-3.7545,3.7508,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;.8422,7.6233,0;-5.6744,2.1334,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;.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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.5526,5.5553,0;.3221,2.3928,0;
Duplicates	DB13642_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13642_p7.sdf