CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180985 (96720)

Formula C₉H₁₃NO

MW 151.21

InChIKey WQBCAASPALGAKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.2449

PSA 23.47

MR 46.7768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.16183

PM7_Total_Energy_ev -1761.89615

PM7_Electronic_Energy_ev -9437.03159

PM7_Dipole_Debye 2.51557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.725

PM7_LUMO_Energy_ev 0.561

PM7_COSMO_Area_square_ang 197.37

PM7_COSMO_Volue_cubic_ang 198.83

PM7_Electron_Affinity_ev -0.561

PM7_Ionization_Energy_ev 7.725

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -3.582

PM7_Electronigativity_ev 3.582

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 1.5484822592324403

OPENEYE_Name [4-(dimethylamino)phenyl]methanol

SMILES c1cc(ccc1CO)N(C)C

Canonical_SMILES OCc1ccc(cc1)N(C)C

InChI 1/C9H13NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-6,11H,7H2,1-2H3

InChI_3D 1S/C9H13NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-6,11H,7H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,11/E:(1,2)(3,4)(5,6)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI180985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180985.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	WQBCAASPALGAKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.2449
PSA	23.47
MR	46.7768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.16183
PM7_Total_Energy_ev	-1761.89615
PM7_Electronic_Energy_ev	-9437.03159
PM7_Dipole_Debye	2.51557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.725
PM7_LUMO_Energy_ev	0.561
PM7_COSMO_Area_square_ang	197.37
PM7_COSMO_Volue_cubic_ang	198.83
PM7_Electron_Affinity_ev	-0.561
PM7_Ionization_Energy_ev	7.725
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-3.582
PM7_Electronigativity_ev	3.582
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	1.5484822592324403
OPENEYE_Name	[4-(dimethylamino)phenyl]methanol
SMILES	c1cc(ccc1CO)N(C)C
Canonical_SMILES	OCc1ccc(cc1)N(C)C
InChI	1/C9H13NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-6,11H,7H2,1-2H3
InChI_3D	1S/C9H13NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-6,11H,7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,11/E:(1,2)(3,4)(5,6)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI180985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180985.sdf