CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00752_s0_p7 (847)

Formula C₉H₁₂N

MW 134.2

InChIKey AELCINSCMGFISI-IYNWKLPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 0.7844

PSA 27.64

MR 42.8731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.07921

PM7_Total_Energy_ev -1445.74148

PM7_Electronic_Energy_ev -7739.27728

PM7_Dipole_Debye 13.56061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.746

PM7_LUMO_Energy_ev -3.893

PM7_COSMO_Area_square_ang 183.69

PM7_COSMO_Volue_cubic_ang 183.76

PM7_Electron_Affinity_ev 3.893

PM7_Ionization_Energy_ev 12.746

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -8.3195

PM7_Electronigativity_ev 8.3195

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 7.818149807974698

OPENEYE_Name [(1~{R},2~{S})-2-phenylcyclopropyl]ammonium

SMILES c1ccc(cc1)C2CC2[NH3+]

Canonical_SMILES [NH3+][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/p+1/fC9H12N/h10H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3413,4.7003,0;0,3.7604,0;.9867,3.934,0;2.5013,4.8107,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0919,4.9499,0;.6622,5.0838,0;-.4924,3.847,0;1.1579,3.4642,0;2.2508,5.2434,0;2.7518,4.3779,0;2.9341,5.0611,0;

Duplicates DB00752_s0_p7;DB02665

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00752_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00752_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00752_s0_p7.sdf

Formula	C₉H₁₂N
MW	134.2
InChIKey	AELCINSCMGFISI-IYNWKLPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	0.7844
PSA	27.64
MR	42.8731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.07921
PM7_Total_Energy_ev	-1445.74148
PM7_Electronic_Energy_ev	-7739.27728
PM7_Dipole_Debye	13.56061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.746
PM7_LUMO_Energy_ev	-3.893
PM7_COSMO_Area_square_ang	183.69
PM7_COSMO_Volue_cubic_ang	183.76
PM7_Electron_Affinity_ev	3.893
PM7_Ionization_Energy_ev	12.746
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-8.3195
PM7_Electronigativity_ev	8.3195
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	7.818149807974698
OPENEYE_Name	[(1~{R},2~{S})-2-phenylcyclopropyl]ammonium
SMILES	c1ccc(cc1)C2CC2[NH3+]
Canonical_SMILES	[NH3+][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/p+1/fC9H12N/h10H/q+1
InChI_3D	1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.3413,4.7003,0;0,3.7604,0;.9867,3.934,0;2.5013,4.8107,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0919,4.9499,0;.6622,5.0838,0;-.4924,3.847,0;1.1579,3.4642,0;2.2508,5.2434,0;2.7518,4.3779,0;2.9341,5.0611,0;
Duplicates	DB00752_s0_p7;DB02665
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00752_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00752_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00752_s0_p7.sdf