CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103900_p0 (4020)

Formula C₁₇H₂₀N₂O

MW 268.36

InChIKey MKDLAVWJHBTGFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.7173

PSA 26.71

MR 89.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.05298

PM7_Total_Energy_ev -3024.64885

PM7_Electronic_Energy_ev -21592.48173

PM7_Dipole_Debye 2.71874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 309.19

PM7_COSMO_Volue_cubic_ang 342.85

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -3.8625

PM7_Electronigativity_ev 3.8625

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 1.8646302024746906

OPENEYE_Name 4-(4-benzylpiperazin-1-yl)phenol

SMILES c1ccc(cc1)CN2CCN(CC2)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)N1CCN(CC1)Cc1ccccc1

InChI 1/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2

InChI_3D 1S/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,-4.758,0;

Duplicates CHEMBL103900_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p0.sdf

Formula	C₁₇H₂₀N₂O
MW	268.36
InChIKey	MKDLAVWJHBTGFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.7173
PSA	26.71
MR	89.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.05298
PM7_Total_Energy_ev	-3024.64885
PM7_Electronic_Energy_ev	-21592.48173
PM7_Dipole_Debye	2.71874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	309.19
PM7_COSMO_Volue_cubic_ang	342.85
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-3.8625
PM7_Electronigativity_ev	3.8625
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	1.8646302024746906
OPENEYE_Name	4-(4-benzylpiperazin-1-yl)phenol
SMILES	c1ccc(cc1)CN2CCN(CC2)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)N1CCN(CC1)Cc1ccccc1
InChI	1/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2
InChI_3D	1S/C17H20N2O/c20-17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9,20H,10-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,-3.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,-4.758,0;
Duplicates	CHEMBL103900_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103900_p0.sdf