CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188146 (102508)

Formula C₁₈H₂₃N₂O₂

MW 299.39

InChIKey BQXQGZPYHWWCEB-SBYVPQIANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.0326

PSA 61.86

MR 91.5529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.17445

PM7_Total_Energy_ev -3477.60551

PM7_Electronic_Energy_ev -26905.68285

PM7_Dipole_Debye 15.99373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.605

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 339.08

PM7_COSMO_Volue_cubic_ang 378.98

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 10.605

PM7_Energy_Gap_ev 6.963

PM7_Global_Hardness_ev 3.4815

PM7_Global_Softness_ev 0.28723251472066635

PM7_Chemical_Potential_ev -7.1235

PM7_Electronigativity_ev 7.1235

PM7_Back_Donation_Energy_ev -0.870375

PM7_Electrophilicity_ev 7.287699590693666

OPENEYE_Name [(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]C(C)C)O

Canonical_SMILES O[C@H](COc1cccc2c1c1ccccc1[nH]2)C[NH2+]C(C)C

InChI 1/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/p+1/fC18H23N2O2/h19H/q+1

InChI_3D 1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,15,16,17,18,8,10,11,12,9,20,19,21,22/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;;s13s14;s15s16;s10s11;s15s17;s18;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;5.8752,-6.543,0;7.3738,-5.2185,0;5.3,-4.3822,0;3.9755,-2.8836,0;6.6245,-5.8808,0;4.6377,-3.6329,0;2.4666,1.122,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;6.2064,-6.9177,0;5.5441,-6.1684,0;5.5006,-6.8741,0;7.0427,-4.8439,0;7.7049,-5.5931,0;7.7484,-4.8874,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;6.9556,-6.2554,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;6.3369,-4.8004,0;3.9879,-4.7852,0;

Duplicates ChEBI188146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188146.sdf

Formula	C₁₈H₂₃N₂O₂
MW	299.39
InChIKey	BQXQGZPYHWWCEB-SBYVPQIANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.0326
PSA	61.86
MR	91.5529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.17445
PM7_Total_Energy_ev	-3477.60551
PM7_Electronic_Energy_ev	-26905.68285
PM7_Dipole_Debye	15.99373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.605
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	339.08
PM7_COSMO_Volue_cubic_ang	378.98
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	10.605
PM7_Energy_Gap_ev	6.963
PM7_Global_Hardness_ev	3.4815
PM7_Global_Softness_ev	0.28723251472066635
PM7_Chemical_Potential_ev	-7.1235
PM7_Electronigativity_ev	7.1235
PM7_Back_Donation_Energy_ev	-0.870375
PM7_Electrophilicity_ev	7.287699590693666
OPENEYE_Name	[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@H](COc1cccc2c1c1ccccc1[nH]2)C[NH2+]C(C)C
InChI	1/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/p+1/fC18H23N2O2/h19H/q+1
InChI_3D	1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,15,16,17,18,8,10,11,12,9,20,19,21,22/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;;s13s14;s15s16;s10s11;s15s17;s18;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;5.8752,-6.543,0;7.3738,-5.2185,0;5.3,-4.3822,0;3.9755,-2.8836,0;6.6245,-5.8808,0;4.6377,-3.6329,0;2.4666,1.122,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;6.2064,-6.9177,0;5.5441,-6.1684,0;5.5006,-6.8741,0;7.0427,-4.8439,0;7.7049,-5.5931,0;7.7484,-4.8874,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;6.9556,-6.2554,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;6.3369,-4.8004,0;3.9879,-4.7852,0;
Duplicates	ChEBI188146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188146.sdf