CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01182_s0_p0 (1383)

Formula C₂₁H₂₇NO₃

MW 341.45

InChIKey JWHAUXFOSRPERK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.6323

PSA 58.56

MR 100.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.12633

PM7_Total_Energy_ev -4015.26824

PM7_Electronic_Energy_ev -33248.05753

PM7_Dipole_Debye 3.4221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 370.47

PM7_COSMO_Volue_cubic_ang 456.58

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.577409570882948

OPENEYE_Name 1-[2-[(2~{S})-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2ccccc2OCC(CNCCC)O

Canonical_SMILES CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O

InChI 1/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

InChI_3D 1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:14,17,1,3,4,2,5,7,8,6,9,15,16,18,19,20,11,21,10,13,12,22,24,23,25/E:(4,5)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s15;s14;s17;;;s19s20;s18s19;d13;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;/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;5.2168,-.9845,0;0,3.0104,0;0,4.0104,0;5.2139,.0155,0;5.2109,1.0155,0;4.3405,2.5129,0;2.6055,3.5078,0;3.473,3.0104,0;5.208,2.0155,0;-.866,5.5104,0;2.9755,2.1429,0;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;5.7168,-.983,0;4.7168,-.986,0;5.2183,-1.4845,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;4.7139,.014,0;5.7139,.017,0;4.7109,1.014,0;5.7109,1.017,0;4.5892,2.9467,0;4.0917,2.0792,0;2.3567,3.0741,0;2.8542,3.9416,0;3.7217,3.4441,0;5.6402,2.2668,0;3.2268,1.7106,0;

Duplicates DB01182_s0_p0;DB15410_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p0.sdf

Formula	C₂₁H₂₇NO₃
MW	341.45
InChIKey	JWHAUXFOSRPERK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.6323
PSA	58.56
MR	100.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.12633
PM7_Total_Energy_ev	-4015.26824
PM7_Electronic_Energy_ev	-33248.05753
PM7_Dipole_Debye	3.4221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	370.47
PM7_COSMO_Volue_cubic_ang	456.58
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.577409570882948
OPENEYE_Name	1-[2-[(2~{S})-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2ccccc2OCC(CNCCC)O
Canonical_SMILES	CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O
InChI	1/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
InChI_3D	1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:14,17,1,3,4,2,5,7,8,6,9,15,16,18,19,20,11,21,10,13,12,22,24,23,25/E:(4,5)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s15;s14;s17;;;s19s20;s18s19;d13;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;/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;5.2168,-.9845,0;0,3.0104,0;0,4.0104,0;5.2139,.0155,0;5.2109,1.0155,0;4.3405,2.5129,0;2.6055,3.5078,0;3.473,3.0104,0;5.208,2.0155,0;-.866,5.5104,0;2.9755,2.1429,0;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;5.7168,-.983,0;4.7168,-.986,0;5.2183,-1.4845,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;4.7139,.014,0;5.7139,.017,0;4.7109,1.014,0;5.7109,1.017,0;4.5892,2.9467,0;4.0917,2.0792,0;2.3567,3.0741,0;2.8542,3.9416,0;3.7217,3.4441,0;5.6402,2.2668,0;3.2268,1.7106,0;
Duplicates	DB01182_s0_p0;DB15410_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01182_s0_p0.sdf