CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09173_p0 (8805)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey QQOMYEQLWQJRKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

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 4.71

logP 4.4647

PSA 23.55

MR 113.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.69697

PM7_Total_Energy_ev -3897.56412

PM7_Electronic_Energy_ev -33200.16168

PM7_Dipole_Debye 4.91465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 406.56

PM7_COSMO_Volue_cubic_ang 463.52

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.0828824660633485

OPENEYE_Name ~{N}-phenyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]butanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)CCC

Canonical_SMILES CCCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1

InChI 1/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3

InChI_3D 1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3

AuxInfo 1/0/N:19,22,1,2,3,4,5,6,21,7,8,9,10,20,14,15,23,16,17,11,12,18,13,24,25,26/E:(5,6)(7,8)(10,11)(12,13)(15,16)(18,19)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13;s19s21;s20;s16s17s23;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;0,4.0104,0;2.7506,-1.9356,0;3.3926,-2.7023,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09173_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p0.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	QQOMYEQLWQJRKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
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	4.71
logP	4.4647
PSA	23.55
MR	113.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.69697
PM7_Total_Energy_ev	-3897.56412
PM7_Electronic_Energy_ev	-33200.16168
PM7_Dipole_Debye	4.91465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	406.56
PM7_COSMO_Volue_cubic_ang	463.52
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.0828824660633485
OPENEYE_Name	~{N}-phenyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]butanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)CCC
Canonical_SMILES	CCCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1
InChI	1/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3
InChI_3D	1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3
AuxInfo	1/0/N:19,22,1,2,3,4,5,6,21,7,8,9,10,20,14,15,23,16,17,11,12,18,13,24,25,26/E:(5,6)(7,8)(10,11)(12,13)(15,16)(18,19)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13;s19s21;s20;s16s17s23;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;0,4.0104,0;2.7506,-1.9356,0;3.3926,-2.7023,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09173_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09173_p0.sdf