CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03409_p7 (3690)

Formula C₉H₁₅NO₂

MW 169.22

InChIKey CQYBNXGHMBNGCG-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 1.5347

PSA 53.91

MR 50.6002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.28101

PM7_Total_Energy_ev -2084.71597

PM7_Electronic_Energy_ev -12509.21163

PM7_Dipole_Debye 11.59817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev 0.563

PM7_COSMO_Area_square_ang 191.9

PM7_COSMO_Volue_cubic_ang 210.11

PM7_Electron_Affinity_ev -0.563

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 1.8949238480569013

OPENEYE_Name (2~{S},3~{a}~{S},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1~{H}-indol-1-ium-2-carboxylate

SMILES C(=O)(C1CC2CCCCC2[NH2+]1)[O-]

Canonical_SMILES OC(=O)[C@@H]1C[C@H]2[C@@H]([NH2+]1)CCCC2

InChI 1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/f/h10H

InChI_3D 1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/p+1/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,8,9,7,1,10,11,12/E:(11,12)/F:m/E:m/rA:27cCCCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s4s6;s5s8;s7s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;/rC:4.5862,1.6734,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;5.5373,1.3644,0;4.3782,2.6515,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.3035,.2497,0;2.1405,.7119,0;2.4904,1.7737,0;3.1268,1.5669,0;

Duplicates DB03409_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p7.sdf

Formula	C₉H₁₅NO₂
MW	169.22
InChIKey	CQYBNXGHMBNGCG-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	1.5347
PSA	53.91
MR	50.6002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.28101
PM7_Total_Energy_ev	-2084.71597
PM7_Electronic_Energy_ev	-12509.21163
PM7_Dipole_Debye	11.59817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	0.563
PM7_COSMO_Area_square_ang	191.9
PM7_COSMO_Volue_cubic_ang	210.11
PM7_Electron_Affinity_ev	-0.563
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	1.8949238480569013
OPENEYE_Name	(2~{S},3~{a}~{S},7~{a}~{S})-2,3,3~{a},4,5,6,7,7~{a}-octahydro-1~{H}-indol-1-ium-2-carboxylate
SMILES	C(=O)(C1CC2CCCCC2[NH2+]1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1C[C@H]2[C@@H]([NH2+]1)CCCC2
InChI	1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/f/h10H
InChI_3D	1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/p+1/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,8,9,7,1,10,11,12/E:(11,12)/F:m/E:m/rA:27cCCCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s4s6;s5s8;s7s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;/rC:4.5862,1.6734,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;5.5373,1.3644,0;4.3782,2.6515,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;1.3035,.2497,0;2.1405,.7119,0;2.4904,1.7737,0;3.1268,1.5669,0;
Duplicates	DB03409_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03409_p7.sdf