CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16913_s0_p0 (5994)

Formula C₉H₁₃NO

MW 151.21

InChIKey ZCTYHONEGJTYQV-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 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.3303

PSA 32.26

MR 44.9855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.60301

PM7_Total_Energy_ev -1762.06238

PM7_Electronic_Energy_ev -9475.23257

PM7_Dipole_Debye 3.71634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 199.13

PM7_COSMO_Volue_cubic_ang 199.5

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.677

PM7_Global_Hardness_ev 4.8385

PM7_Global_Softness_ev 0.2066756226103131

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.209625

PM7_Electrophilicity_ev 2.2725442027487857

OPENEYE_Name (1~{S})-2-(methylamino)-1-phenyl-ethanol

SMILES c1ccc(cc1)C(CNC)O

Canonical_SMILES CNC[C@H](c1ccccc1)O

InChI 1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3

InChI_3D 1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9,10,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.299,5.7604,0;-1.116,5.0774,0;.5,4.0104,0;-.5,4.0104,0;-.5,3.0104,0;.433,5.2604,0;1.25,3.4434,0;

Duplicates ChEBI16913_s0_p0;ChEBI167510_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	ZCTYHONEGJTYQV-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	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.3303
PSA	32.26
MR	44.9855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.60301
PM7_Total_Energy_ev	-1762.06238
PM7_Electronic_Energy_ev	-9475.23257
PM7_Dipole_Debye	3.71634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	199.13
PM7_COSMO_Volue_cubic_ang	199.5
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.677
PM7_Global_Hardness_ev	4.8385
PM7_Global_Softness_ev	0.2066756226103131
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.209625
PM7_Electrophilicity_ev	2.2725442027487857
OPENEYE_Name	(1~{S})-2-(methylamino)-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CNC)O
Canonical_SMILES	CNC[C@H](c1ccccc1)O
InChI	1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChI_3D	1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9,10,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.299,5.7604,0;-1.116,5.0774,0;.5,4.0104,0;-.5,4.0104,0;-.5,3.0104,0;.433,5.2604,0;1.25,3.4434,0;
Duplicates	ChEBI16913_s0_p0;ChEBI167510_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16913_s0_p0.sdf