CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102906_p0_t1 (3017)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey OBYYMFBUIDPUSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 4

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 4.09

logP 3.4977

PSA 32.67

MR 69.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.33696

PM7_Total_Energy_ev -2532.46682

PM7_Electronic_Energy_ev -16766.43061

PM7_Dipole_Debye 1.77283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 280.3

PM7_COSMO_Volue_cubic_ang 302.09

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 2.6914912125963673

OPENEYE_Name 4-butyl-~{N},2-dimethyl-~{N}-(nitrosomethyl)aniline

SMILES c1cc(c(cc1CCCC)C)N(C)CN=O

Canonical_SMILES CCCCc1ccc(c(c1)C)N(CN=O)C

InChI 1/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-9H,4-6,10H2,1-3H3

InChI_3D 1S/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-9H,4-6,10H2,1-3H3

AuxInfo 1/0/N:8,7,9,11,12,10,1,2,3,13,5,4,6,14,15,16/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s5;;;s4;s8;s10s11;;s13;s6s9s13;d14;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-3,-1.75,0;-.866,3.5104,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;.866,3.5104,0;1.7321,4.0104,0;0,3.0104,0;1.7321,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;1.116,3.0774,0;.616,3.9434,0;

Duplicates CHEMBL102906_p0_t1;CHEMBL102906_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t1.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	OBYYMFBUIDPUSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	4
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	4.09
logP	3.4977
PSA	32.67
MR	69.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.33696
PM7_Total_Energy_ev	-2532.46682
PM7_Electronic_Energy_ev	-16766.43061
PM7_Dipole_Debye	1.77283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	280.3
PM7_COSMO_Volue_cubic_ang	302.09
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	2.6914912125963673
OPENEYE_Name	4-butyl-~{N},2-dimethyl-~{N}-(nitrosomethyl)aniline
SMILES	c1cc(c(cc1CCCC)C)N(C)CN=O
Canonical_SMILES	CCCCc1ccc(c(c1)C)N(CN=O)C
InChI	1/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-9H,4-6,10H2,1-3H3
InChI_3D	1S/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-9H,4-6,10H2,1-3H3
AuxInfo	1/0/N:8,7,9,11,12,10,1,2,3,13,5,4,6,14,15,16/rA:36cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s5;;;s4;s8;s10s11;;s13;s6s9s13;d14;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-3,-1.75,0;-.866,3.5104,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;.866,3.5104,0;1.7321,4.0104,0;0,3.0104,0;1.7321,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;1.116,3.0774,0;.616,3.9434,0;
Duplicates	CHEMBL102906_p0_t1;CHEMBL102906_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t1.sdf