CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9425_s0_p7 (4288)

Formula C₁₁H₂₂NO

MW 184.3

InChIKey CRVXJVHSLVEDRI-BBNFSTHKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.3547

PSA 24.67

MR 59.6985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.05354

PM7_Total_Energy_ev -2123.92311

PM7_Electronic_Energy_ev -14569.15089

PM7_Dipole_Debye 5.81556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.892

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 231.45

PM7_COSMO_Volue_cubic_ang 257.74

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 13.892

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -8.8315

PM7_Electronigativity_ev 8.8315

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 7.7062930787471595

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

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

Canonical_SMILES OC[C@@H]1C[N@H+](C)C[C@H]2[C@H]1CC[C@@H]2C

InChI 1/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/p+1/fC11H22NO/h12H/q+1

InChI_3D 1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/p+1/t8-,9-,10-,11+/m0/s1

AuxInfo 1/1/N:9,10,2,1,4,3,11,7,8,5,6,12,13/F:m/rA:35cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;;s8;s3s4s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;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;-3.8847,2.1699,0;-3.5651,-2.3183,0;-3.2892,.5243,0;-4.2133,-3.0797,0;-.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;-4.3548,1.9997,0;-3.4145,2.34,0;-4.0548,2.64,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-4.0456,-3.5508,0;-3.7819,.4392,0;

Duplicates ChEBI9425_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p7.sdf

Formula	C₁₁H₂₂NO
MW	184.3
InChIKey	CRVXJVHSLVEDRI-BBNFSTHKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.3547
PSA	24.67
MR	59.6985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.05354
PM7_Total_Energy_ev	-2123.92311
PM7_Electronic_Energy_ev	-14569.15089
PM7_Dipole_Debye	5.81556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.892
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	231.45
PM7_COSMO_Volue_cubic_ang	257.74
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	13.892
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-8.8315
PM7_Electronigativity_ev	8.8315
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	7.7062930787471595
OPENEYE_Name	[(2~{R},4~{S},4~{a}~{R},7~{S},7~{a}~{R})-2,7-dimethyl-2,3,4,4~{a},5,6,7,7~{a}-octahydro-1~{H}-cyclopenta[c]pyridin-2-ium-4-yl]methanol
SMILES	C1CC(C2C1C(C[NH+](C2)C)CO)C
Canonical_SMILES	OC[C@@H]1C[N@H+](C)C[C@H]2[C@H]1CC[C@@H]2C
InChI	1/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/p+1/fC11H22NO/h12H/q+1
InChI_3D	1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/p+1/t8-,9-,10-,11+/m0/s1
AuxInfo	1/1/N:9,10,2,1,4,3,11,7,8,5,6,12,13/F:m/rA:35cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3s5;s2s6;s4s5;s7;;s8;s3s4s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;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;-3.8847,2.1699,0;-3.5651,-2.3183,0;-3.2892,.5243,0;-4.2133,-3.0797,0;-.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;-4.3548,1.9997,0;-3.4145,2.34,0;-4.0548,2.64,0;-3.1843,-2.6424,0;-3.9458,-1.9942,0;-4.0456,-3.5508,0;-3.7819,.4392,0;
Duplicates	ChEBI9425_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9425_s0_p7.sdf