CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7102 (3245)

Formula C₁₈H₂₂NO

MW 268.38

InChIKey CKHCFVWFFIHGMT-ZAXMHLHYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.2805

PSA 24.11

MR 83.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.34146

PM7_Total_Energy_ev -2983.55858

PM7_Electronic_Energy_ev -22890.29022

PM7_Dipole_Debye 5.79346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.892

PM7_LUMO_Energy_ev -4.863

PM7_COSMO_Area_square_ang 301.16

PM7_COSMO_Volue_cubic_ang 354.8

PM7_Electron_Affinity_ev 4.863

PM7_Ionization_Energy_ev 11.892

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -8.3775

PM7_Electronigativity_ev 8.3775

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 9.984707106274008

OPENEYE_Name 4-[2-[(7~{S})-4,7-dimethyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol

SMILES c1cc(ccc1CC[n+]2cc3c(c(c2)C)CCC3C)O

Canonical_SMILES Oc1ccc(cc1)CC[n+]1cc(C)c2c(c1)[C@@H](C)CC2

InChI 1/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/fC18H22NO/h20H/q+1

InChI_3D 1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:16,15,13,1,2,3,4,12,17,18,6,5,14,10,9,11,8,7,19,20/E:(4,5)(6,7)/F:m/E:m/CRV:19+1,20-1/rA:42cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s7;s1d2;s6d8;s3d4;s8;s12;s7s13;s10;s14;s9;s17;s5d6s18;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:-6.7492,1.5309,0;-5.8778,3.0312,0;-7.6184,2.0358,0;-6.747,3.536,0;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5515,.5155,0;-1.5581,-.4948,0;-5.8833,2.0311,0;-2.4307,-.9857,0;-7.6217,3.0409,0;-.5993,-.8135,0;;-.5885,.8212,0;-2.4388,-1.9857,0;-1.2896,2.4246,0;-5.0186,1.5289,0;-4.1539,1.0266,0;-3.2892,.5243,0;-8.4864,3.5432,0;-6.7498,1.0309,0;-5.4437,3.2794,0;-8.0514,1.7856,0;-6.7442,4.036,0;-2.4186,1.5255,0;-3.7285,-.7291,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-1.9388,-1.9897,0;-2.4429,-2.4857,0;-2.9388,-1.9816,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;-4.7675,1.9612,0;-5.2698,1.0965,0;-3.9028,1.4589,0;-4.405,.5942,0;-8.9201,3.2943,0;

Duplicates ChEBI7102

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7102.sdf

Formula	C₁₈H₂₂NO
MW	268.38
InChIKey	CKHCFVWFFIHGMT-ZAXMHLHYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.2805
PSA	24.11
MR	83.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.34146
PM7_Total_Energy_ev	-2983.55858
PM7_Electronic_Energy_ev	-22890.29022
PM7_Dipole_Debye	5.79346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.892
PM7_LUMO_Energy_ev	-4.863
PM7_COSMO_Area_square_ang	301.16
PM7_COSMO_Volue_cubic_ang	354.8
PM7_Electron_Affinity_ev	4.863
PM7_Ionization_Energy_ev	11.892
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-8.3775
PM7_Electronigativity_ev	8.3775
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	9.984707106274008
OPENEYE_Name	4-[2-[(7~{S})-4,7-dimethyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol
SMILES	c1cc(ccc1CC[n+]2cc3c(c(c2)C)CCC3C)O
Canonical_SMILES	Oc1ccc(cc1)CC[n+]1cc(C)c2c(c1)[C@@H](C)CC2
InChI	1/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/fC18H22NO/h20H/q+1
InChI_3D	1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:16,15,13,1,2,3,4,12,17,18,6,5,14,10,9,11,8,7,19,20/E:(4,5)(6,7)/F:m/E:m/CRV:19+1,20-1/rA:42cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s7;s1d2;s6d8;s3d4;s8;s12;s7s13;s10;s14;s9;s17;s5d6s18;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:-6.7492,1.5309,0;-5.8778,3.0312,0;-7.6184,2.0358,0;-6.747,3.536,0;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5515,.5155,0;-1.5581,-.4948,0;-5.8833,2.0311,0;-2.4307,-.9857,0;-7.6217,3.0409,0;-.5993,-.8135,0;;-.5885,.8212,0;-2.4388,-1.9857,0;-1.2896,2.4246,0;-5.0186,1.5289,0;-4.1539,1.0266,0;-3.2892,.5243,0;-8.4864,3.5432,0;-6.7498,1.0309,0;-5.4437,3.2794,0;-8.0514,1.7856,0;-6.7442,4.036,0;-2.4186,1.5255,0;-3.7285,-.7291,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-1.9388,-1.9897,0;-2.4429,-2.4857,0;-2.9388,-1.9816,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;-4.7675,1.9612,0;-5.2698,1.0965,0;-3.9028,1.4589,0;-4.405,.5942,0;-8.9201,3.2943,0;
Duplicates	ChEBI7102
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7102.sdf