CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9653_m1_s0_p0 (4427)

Formula C₉H₁₁N

MW 133.19

InChIKey AELCINSCMGFISI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.2015

PSA 26.02

MR 41.6154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.7546

PM7_Total_Energy_ev -1439.01514

PM7_Electronic_Energy_ev -7625.3056

PM7_Dipole_Debye 1.76076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 177.18

PM7_COSMO_Volue_cubic_ang 181.58

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.552

PM7_Global_Hardness_ev 4.776

PM7_Global_Softness_ev 0.20938023450586266

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.194

PM7_Electrophilicity_ev 2.3076868718592967

OPENEYE_Name (1~{S},2~{S})-2-phenylcyclopropanamine

SMILES c1ccc(cc1)C2CC2N

Canonical_SMILES N[C@H]1C[C@H]1c1ccccc1

InChI 1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2

InChI_3D 1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/rA:21cCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3413,3.9503,0;0,3.0104,0;.9867,3.184,0;1.8522,3.685,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0919,4.1999,0;.6622,4.3338,0;-.4924,3.097,0;1.1579,2.7142,0;1.8517,4.185,0;2.2855,3.4354,0;

Duplicates ChEBI9653_m1_s0_p0;ChEBI9653_m3_s0_p0;ChEBI91711_s0_p0;ChEBI131510_p0;ChEBI131511_p0;ChEBI131514_m1_p0;ChEBI131516_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9653_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9653_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9653_m1_s0_p0.sdf

Formula	C₉H₁₁N
MW	133.19
InChIKey	AELCINSCMGFISI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.2015
PSA	26.02
MR	41.6154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.7546
PM7_Total_Energy_ev	-1439.01514
PM7_Electronic_Energy_ev	-7625.3056
PM7_Dipole_Debye	1.76076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	177.18
PM7_COSMO_Volue_cubic_ang	181.58
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.552
PM7_Global_Hardness_ev	4.776
PM7_Global_Softness_ev	0.20938023450586266
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.194
PM7_Electrophilicity_ev	2.3076868718592967
OPENEYE_Name	(1~{S},2~{S})-2-phenylcyclopropanamine
SMILES	c1ccc(cc1)C2CC2N
Canonical_SMILES	N[C@H]1C[C@H]1c1ccccc1
InChI	1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
InChI_3D	1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/rA:21cCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3413,3.9503,0;0,3.0104,0;.9867,3.184,0;1.8522,3.685,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0919,4.1999,0;.6622,4.3338,0;-.4924,3.097,0;1.1579,2.7142,0;1.8517,4.185,0;2.2855,3.4354,0;
Duplicates	ChEBI9653_m1_s0_p0;ChEBI9653_m3_s0_p0;ChEBI91711_s0_p0;ChEBI131510_p0;ChEBI131511_p0;ChEBI131514_m1_p0;ChEBI131516_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9653_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9653_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9653_m1_s0_p0.sdf