CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01502_s0_p0 (1703)

Formula C₂₁H₂₈N₂O

MW 324.47

InChIKey RXTHKWVSXOIHJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

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 4.2

logP 3.9926

PSA 23.55

MR 101.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.09855

PM7_Total_Energy_ev -3624.86873

PM7_Electronic_Energy_ev -30035.73255

PM7_Dipole_Debye 4.54004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 378.28

PM7_COSMO_Volue_cubic_ang 435.83

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.092028707181063

OPENEYE_Name ~{N}-[(2~{S})-2-[methyl(2-phenylethyl)amino]propyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CCN(C)C(C)CN(c2ccccc2)C(=O)CC

Canonical_SMILES CCC(=O)N(c1ccccc1)C[C@@H](N(CCc1ccccc1)C)C

InChI 1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3

InChI_3D 1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,19,20,21,11,12,13,23,22,24/E:(7,8)(9,10)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13s14;s17;;s15s20;s12s13s20;s16s19s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;1.7462,10.4991,0;-.8675,.4975,0;.8675,.4975,0;2.2487,9.6345,0;.7462,10.502,0;-.8675,1.5027,0;.8675,1.5027,0;1.7462,8.7639,0;.2436,9.6314,0;0,2.0104,0;.741,8.758,0;-1.134,7.2425,0;-2.134,8.9745,0;1.732,6.0104,0;-.866,5.5104,0;0,3.0104,0;-1.634,8.1085,0;0,4.0104,0;.366,6.3764,0;.866,5.5104,0;-.134,7.2425,0;0,5.0104,0;-1.634,6.3764,0;0,-.5,0;1.9962,10.9321,0;-1.3001,.2469,0;1.3001,.2469,0;2.7487,9.6352,0;.4968,10.9353,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9974,8.3317,0;-.2564,9.6329,0;-2.567,8.7245,0;-1.701,9.2245,0;-2.384,9.4075,0;1.482,6.4434,0;1.982,5.5774,0;2.1651,6.2604,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;.5,3.0104,0;-.5,3.0104,0;-2.067,7.8585,0;-1.201,8.3585,0;.5,4.0104,0;-.5,4.0104,0;-.067,6.1264,0;.799,6.6264,0;1.116,5.0774,0;

Duplicates DB01502_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p0.sdf

Formula	C₂₁H₂₈N₂O
MW	324.47
InChIKey	RXTHKWVSXOIHJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
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	4.2
logP	3.9926
PSA	23.55
MR	101.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.09855
PM7_Total_Energy_ev	-3624.86873
PM7_Electronic_Energy_ev	-30035.73255
PM7_Dipole_Debye	4.54004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	378.28
PM7_COSMO_Volue_cubic_ang	435.83
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.092028707181063
OPENEYE_Name	~{N}-[(2~{S})-2-[methyl(2-phenylethyl)amino]propyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CCN(C)C(C)CN(c2ccccc2)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)C[C@@H](N(CCc1ccccc1)C)C
InChI	1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3
InChI_3D	1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,19,20,21,11,12,13,23,22,24/E:(7,8)(9,10)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13s14;s17;;s15s20;s12s13s20;s16s19s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;1.7462,10.4991,0;-.8675,.4975,0;.8675,.4975,0;2.2487,9.6345,0;.7462,10.502,0;-.8675,1.5027,0;.8675,1.5027,0;1.7462,8.7639,0;.2436,9.6314,0;0,2.0104,0;.741,8.758,0;-1.134,7.2425,0;-2.134,8.9745,0;1.732,6.0104,0;-.866,5.5104,0;0,3.0104,0;-1.634,8.1085,0;0,4.0104,0;.366,6.3764,0;.866,5.5104,0;-.134,7.2425,0;0,5.0104,0;-1.634,6.3764,0;0,-.5,0;1.9962,10.9321,0;-1.3001,.2469,0;1.3001,.2469,0;2.7487,9.6352,0;.4968,10.9353,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9974,8.3317,0;-.2564,9.6329,0;-2.567,8.7245,0;-1.701,9.2245,0;-2.384,9.4075,0;1.482,6.4434,0;1.982,5.5774,0;2.1651,6.2604,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;.5,3.0104,0;-.5,3.0104,0;-2.067,7.8585,0;-1.201,8.3585,0;.5,4.0104,0;-.5,4.0104,0;-.067,6.1264,0;.799,6.6264,0;1.116,5.0774,0;
Duplicates	DB01502_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p0.sdf