CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10445_p7 (4742)

Formula C₁₁H₂₂N

MW 168.3

InChIKey HGTMGCDIPYGVKA-UCVXLANMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 2.49

logP 2.3823

PSA 4.44

MR 58.5367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.80964

PM7_Total_Energy_ev -1828.69461

PM7_Electronic_Energy_ev -12910.60015

PM7_Dipole_Debye 7.39037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.371

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 217.21

PM7_COSMO_Volue_cubic_ang 243.2

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 14.371

PM7_Energy_Gap_ev 10.584

PM7_Global_Hardness_ev 5.292

PM7_Global_Softness_ev 0.1889644746787604

PM7_Chemical_Potential_ev -9.079

PM7_Electronigativity_ev 9.079

PM7_Back_Donation_Energy_ev -1.323

PM7_Electrophilicity_ev 7.788004629629629

OPENEYE_Name (2~{R},4~{S},4~{a}~{R},7~{S},7~{a}~{S})-2,4,7-trimethyl-2,3,4,4~{a},5,6,7,7~{a}-octahydro-1~{H}-cyclopenta[c]pyridin-2-ium

SMILES C1CC(C2C1C(C[NH+](C2)C)C)C

Canonical_SMILES C[N@@H+]1C[C@@H](C)[C@@H]2[C@@H](C1)[C@@H](C)CC2

InChI 1/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/fC11H22N/h12H/q+1

InChI_3D 1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/t8-,9+,10+,11-/m0/s1

AuxInfo 1/1/N:9,10,11,2,1,4,3,7,8,5,6,12/F:m/rA:34cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;s8;;s3s4s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.5993,-.8135,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-.5885,.8212,0;-2.4307,-.9857,0;.9328,1.6862,0;-3.5651,-2.3183,0;-3.8847,2.1699,0;-3.2892,.5243,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9889,-.241,0;-1.149,.2189,0;-.7888,1.2793,0;-2.1128,-1.3716,0;1.1799,1.2515,0;.6857,2.1208,0;1.3674,1.9333,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-3.8892,-2.699,0;-4.3548,1.9997,0;-3.4145,2.34,0;-4.0548,2.64,0;-3.7819,.4392,0;

Duplicates ChEBI10445_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p7.sdf

Formula	C₁₁H₂₂N
MW	168.3
InChIKey	HGTMGCDIPYGVKA-UCVXLANMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	2.49
logP	2.3823
PSA	4.44
MR	58.5367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.80964
PM7_Total_Energy_ev	-1828.69461
PM7_Electronic_Energy_ev	-12910.60015
PM7_Dipole_Debye	7.39037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.371
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	217.21
PM7_COSMO_Volue_cubic_ang	243.2
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	14.371
PM7_Energy_Gap_ev	10.584
PM7_Global_Hardness_ev	5.292
PM7_Global_Softness_ev	0.1889644746787604
PM7_Chemical_Potential_ev	-9.079
PM7_Electronigativity_ev	9.079
PM7_Back_Donation_Energy_ev	-1.323
PM7_Electrophilicity_ev	7.788004629629629
OPENEYE_Name	(2~{R},4~{S},4~{a}~{R},7~{S},7~{a}~{S})-2,4,7-trimethyl-2,3,4,4~{a},5,6,7,7~{a}-octahydro-1~{H}-cyclopenta[c]pyridin-2-ium
SMILES	C1CC(C2C1C(C[NH+](C2)C)C)C
Canonical_SMILES	C[N@@H+]1C[C@@H](C)[C@@H]2[C@@H](C1)[C@@H](C)CC2
InChI	1/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/fC11H22N/h12H/q+1
InChI_3D	1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/t8-,9+,10+,11-/m0/s1
AuxInfo	1/1/N:9,10,11,2,1,4,3,7,8,5,6,12/F:m/rA:34cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;s8;;s3s4s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.5993,-.8135,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5581,-.4948,0;-1.5515,.5155,0;-.5885,.8212,0;-2.4307,-.9857,0;.9328,1.6862,0;-3.5651,-2.3183,0;-3.8847,2.1699,0;-3.2892,.5243,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9889,-.241,0;-1.149,.2189,0;-.7888,1.2793,0;-2.1128,-1.3716,0;1.1799,1.2515,0;.6857,2.1208,0;1.3674,1.9333,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-3.8892,-2.699,0;-4.3548,1.9997,0;-3.4145,2.34,0;-4.0548,2.64,0;-3.7819,.4392,0;
Duplicates	ChEBI10445_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10445_p7.sdf