CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13845_p0 (11649)

Formula C₂₁H₂₇NO₂

MW 325.45

InChIKey OEGDFSLNGABBKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.2227

PSA 29.54

MR 99.3535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.68845

PM7_Total_Energy_ev -3720.05427

PM7_Electronic_Energy_ev -29584.63179

PM7_Dipole_Debye 1.59117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 385.5

PM7_COSMO_Volue_cubic_ang 439.46

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.491059573424859

OPENEYE_Name 1-[2-[2-(diethylamino)ethoxy]phenyl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2ccccc2OCCN(CC)CC

Canonical_SMILES CCN(CCOc1ccccc1C(=O)CCc1ccccc1)CC

InChI 1/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3

InChI_3D 1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3

AuxInfo 1/0/N:14,15,18,19,1,3,4,2,5,7,8,6,9,16,17,20,21,11,10,13,12,22,23,24/E:(1,2)(3,4)(6,7)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;s13s16;s14;s15;;s20;s18s19s20;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;1.7291,7.0157,0;-.8675,.4975,0;.8675,.4975,0;2.5981,6.5207,0;.8631,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;1.735,5.0053,0;0,5.0104,0;6.0696,3.518,0;4.3464,.5129,0;0,3.0104,0;0,4.0104,0;5.205,3.0155,0;4.3434,1.5129,0;3.473,3.0104,0;2.6055,3.5078,0;4.3405,2.5129,0;-.866,5.5104,0;1.738,4.0053,0;0,-.5,0;1.7276,7.5157,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,6.7726,0;.4297,6.7649,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,5.2681,0;6.3208,3.0858,0;5.8183,3.9503,0;6.5018,3.7693,0;4.8464,.5144,0;3.8464,.5115,0;4.3478,.013,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;4.9537,3.4478,0;5.4563,2.5832,0;3.8434,1.5115,0;4.8434,1.5144,0;3.7217,3.4441,0;3.2242,2.5766,0;2.3567,3.0741,0;2.8542,3.9416,0;

Duplicates DB13845_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p0.sdf

Formula	C₂₁H₂₇NO₂
MW	325.45
InChIKey	OEGDFSLNGABBKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.2227
PSA	29.54
MR	99.3535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.68845
PM7_Total_Energy_ev	-3720.05427
PM7_Electronic_Energy_ev	-29584.63179
PM7_Dipole_Debye	1.59117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	385.5
PM7_COSMO_Volue_cubic_ang	439.46
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.491059573424859
OPENEYE_Name	1-[2-[2-(diethylamino)ethoxy]phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2ccccc2OCCN(CC)CC
Canonical_SMILES	CCN(CCOc1ccccc1C(=O)CCc1ccccc1)CC
InChI	1/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3
InChI_3D	1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3
AuxInfo	1/0/N:14,15,18,19,1,3,4,2,5,7,8,6,9,16,17,20,21,11,10,13,12,22,23,24/E:(1,2)(3,4)(6,7)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;s13s16;s14;s15;;s20;s18s19s20;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;1.7291,7.0157,0;-.8675,.4975,0;.8675,.4975,0;2.5981,6.5207,0;.8631,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;1.735,5.0053,0;0,5.0104,0;6.0696,3.518,0;4.3464,.5129,0;0,3.0104,0;0,4.0104,0;5.205,3.0155,0;4.3434,1.5129,0;3.473,3.0104,0;2.6055,3.5078,0;4.3405,2.5129,0;-.866,5.5104,0;1.738,4.0053,0;0,-.5,0;1.7276,7.5157,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,6.7726,0;.4297,6.7649,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,5.2681,0;6.3208,3.0858,0;5.8183,3.9503,0;6.5018,3.7693,0;4.8464,.5144,0;3.8464,.5115,0;4.3478,.013,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;4.9537,3.4478,0;5.4563,2.5832,0;3.8434,1.5115,0;4.8434,1.5144,0;3.7217,3.4441,0;3.2242,2.5766,0;2.3567,3.0741,0;2.8542,3.9416,0;
Duplicates	DB13845_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13845_p0.sdf