CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101180_p7_t0 (1259)

Formula C₁₀H₁₅N₂O

MW 179.24

InChIKey XQHGYIOMSIVJMT-QBZIJIPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.9266

PSA 56.11

MR 55.7049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.48809

PM7_Total_Energy_ev -2090.18625

PM7_Electronic_Energy_ev -11916.15395

PM7_Dipole_Debye 11.88231

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.62

PM7_LUMO_Energy_ev -5.021

PM7_COSMO_Area_square_ang 230.23

PM7_COSMO_Volue_cubic_ang 234.3

PM7_Electron_Affinity_ev 5.021

PM7_Ionization_Energy_ev 12.62

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -8.8205

PM7_Electronigativity_ev 8.8205

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 10.238349815765233

OPENEYE_Name (~{E})-hydroxy-[(4-isopropylanilino)methylene]ammonium

SMILES c1cc(ccc1C(C)C)NC=[NH+]O

Canonical_SMILES CC(c1ccc(cc1)N/C=[NH]/O)C

InChI 1/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,13H,1-2H3,(H,11,12)/p+1/fC10H15N2O/h11-12H/q+1

InChI_3D 1S/C10H15N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,11-13H,1-2H3/b12-7+

AuxInfo 1/1/N:8,9,1,2,3,4,7,10,5,6,12,11,13/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCN+NOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s8s9;w7;s6s7;s11;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;-1,-1,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;

Duplicates CHEMBL101180_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p7_t0.sdf

Formula	C₁₀H₁₅N₂O
MW	179.24
InChIKey	XQHGYIOMSIVJMT-QBZIJIPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.9266
PSA	56.11
MR	55.7049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.48809
PM7_Total_Energy_ev	-2090.18625
PM7_Electronic_Energy_ev	-11916.15395
PM7_Dipole_Debye	11.88231
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.62
PM7_LUMO_Energy_ev	-5.021
PM7_COSMO_Area_square_ang	230.23
PM7_COSMO_Volue_cubic_ang	234.3
PM7_Electron_Affinity_ev	5.021
PM7_Ionization_Energy_ev	12.62
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-8.8205
PM7_Electronigativity_ev	8.8205
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	10.238349815765233
OPENEYE_Name	(~{E})-hydroxy-[(4-isopropylanilino)methylene]ammonium
SMILES	c1cc(ccc1C(C)C)NC=[NH+]O
Canonical_SMILES	CC(c1ccc(cc1)N/C=[NH]/O)C
InChI	1/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,13H,1-2H3,(H,11,12)/p+1/fC10H15N2O/h11-12H/q+1
InChI_3D	1S/C10H15N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-8,11-13H,1-2H3/b12-7+
AuxInfo	1/1/N:8,9,1,2,3,4,7,10,5,6,12,11,13/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCN+NOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s8s9;w7;s6s7;s11;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1,-1,0;-1,-1,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;
Duplicates	CHEMBL101180_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p7_t0.sdf