CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00333_s0_p0 (310)

Formula C₂₁H₂₇NO

MW 309.45

InChIKey USSIQXCVUWKGNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.292

PSA 20.31

MR 97.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.5964

PM7_Total_Energy_ev -3424.59613

PM7_Electronic_Energy_ev -29792.0564

PM7_Dipole_Debye 3.71951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 338.65

PM7_COSMO_Volue_cubic_ang 423.52

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.166750461947107

OPENEYE_Name (6~{S})-6-(dimethylamino)-4,4-diphenyl-heptan-3-one

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC(C)N(C)C

Canonical_SMILES CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H](N(C)C)C

InChI 1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

InChI_3D 1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,21,22,23/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13s14;;s15s19;s11s12s13s19;s16s17s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,6.2733,0;.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2681,0;.8675,5.2681,0;0,2.0104,0;0,4.7604,0;1,3.0104,0;2,4.7425,0;-2,4.0104,0;-3.5,3.8764,0;-3.5,2.1444,0;1.5,3.8764,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-3,3.0104,0;1.5,2.1444,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,6.5239,0;1.3001,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.0194,0;1.3012,5.0194,0;1.567,4.9925,0;2.25,5.1755,0;2.433,4.4925,0;-1.5,4.0104,0;-2.5,4.0104,0;-2,4.5104,0;-3.067,4.1264,0;-3.933,3.6264,0;-3.75,4.3094,0;-3.933,2.3944,0;-3.067,1.8944,0;-3.75,1.7114,0;1.933,3.6264,0;1.067,4.1264,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;

Duplicates DB00333_s0_p0;DB13515_p0;DB15198_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p0.sdf

Formula	C₂₁H₂₇NO
MW	309.45
InChIKey	USSIQXCVUWKGNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.292
PSA	20.31
MR	97.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.5964
PM7_Total_Energy_ev	-3424.59613
PM7_Electronic_Energy_ev	-29792.0564
PM7_Dipole_Debye	3.71951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	338.65
PM7_COSMO_Volue_cubic_ang	423.52
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.166750461947107
OPENEYE_Name	(6~{S})-6-(dimethylamino)-4,4-diphenyl-heptan-3-one
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC(C)N(C)C
Canonical_SMILES	CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H](N(C)C)C
InChI	1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
InChI_3D	1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,21,22,23/E:(3,4)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13s14;;s15s19;s11s12s13s19;s16s17s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,6.2733,0;.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2681,0;.8675,5.2681,0;0,2.0104,0;0,4.7604,0;1,3.0104,0;2,4.7425,0;-2,4.0104,0;-3.5,3.8764,0;-3.5,2.1444,0;1.5,3.8764,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-3,3.0104,0;1.5,2.1444,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,6.5239,0;1.3001,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.0194,0;1.3012,5.0194,0;1.567,4.9925,0;2.25,5.1755,0;2.433,4.4925,0;-1.5,4.0104,0;-2.5,4.0104,0;-2,4.5104,0;-3.067,4.1264,0;-3.933,3.6264,0;-3.75,4.3094,0;-3.933,2.3944,0;-3.067,1.8944,0;-3.75,1.7114,0;1.933,3.6264,0;1.067,4.1264,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;
Duplicates	DB00333_s0_p0;DB13515_p0;DB15198_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00333_s0_p0.sdf