CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01802_p7 (2028)

Formula C₉H₁₈N

MW 140.25

InChIKey LDFVYCXKPXXSNO-HHLQFLGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 0.6297

PSA 4.44

MR 46.9427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.9797

PM7_Total_Energy_ev -1528.37709

PM7_Electronic_Energy_ev -9275.6643

PM7_Dipole_Debye 7.91036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.722

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 198.34

PM7_COSMO_Volue_cubic_ang 209.27

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 12.722

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -8.3545

PM7_Electronigativity_ev 8.3545

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 7.990574728105323

OPENEYE_Name dimethyl-[(1~{R})-4-methylcyclohex-3-en-1-yl]ammonium

SMILES C1=C(CCC(C1)[NH+](C)C)C

Canonical_SMILES CC1=CC[C@@H](CC1)[NH+](C)C

InChI 1/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/p+1/fC9H18N/h10H/q+1

InChI_3D 1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,9,1,4,3,5,2,6,10/E:(2,3)/F:m/E:m/rA:28cCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;

Duplicates DB01802_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p7.sdf

Formula	C₉H₁₈N
MW	140.25
InChIKey	LDFVYCXKPXXSNO-HHLQFLGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	0.6297
PSA	4.44
MR	46.9427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.9797
PM7_Total_Energy_ev	-1528.37709
PM7_Electronic_Energy_ev	-9275.6643
PM7_Dipole_Debye	7.91036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.722
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	198.34
PM7_COSMO_Volue_cubic_ang	209.27
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	12.722
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-8.3545
PM7_Electronigativity_ev	8.3545
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	7.990574728105323
OPENEYE_Name	dimethyl-[(1~{R})-4-methylcyclohex-3-en-1-yl]ammonium
SMILES	C1=C(CCC(C1)[NH+](C)C)C
Canonical_SMILES	CC1=CC[C@@H](CC1)[NH+](C)C
InChI	1/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/p+1/fC9H18N/h10H/q+1
InChI_3D	1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,9,1,4,3,5,2,6,10/E:(2,3)/F:m/E:m/rA:28cCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;
Duplicates	DB01802_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01802_p7.sdf