CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07543_p0 (7004)

Formula C₁₈H₂₂N₂O₂

MW 298.38

InChIKey BQXQGZPYHWWCEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.4497

PSA 57.28

MR 90.2952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.19552

PM7_Total_Energy_ev -3470.00397

PM7_Electronic_Energy_ev -26573.58655

PM7_Dipole_Debye 2.7155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 332.11

PM7_COSMO_Volue_cubic_ang 379.53

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.236

PM7_Electronigativity_ev 4.236

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.234582316313823

OPENEYE_Name (2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol

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

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

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/t13-/m0/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;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;6.5927,-6.3974,0;4.6963,-5.7619,0;5.3,-4.3822,0;3.9755,-2.8836,0;5.6445,-6.0796,0;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;6.4338,-6.8715,0;6.7515,-5.9233,0;7.0667,-6.5563,0;4.5374,-6.236,0;4.8552,-5.2878,0;4.2222,-5.603,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.4856,-6.5537,0;5.0124,-3.3018,0;2.4659,1.622,0;6.4523,-5.032,0;3.4144,-4.1363,0;

Duplicates DB07543_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07543_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07543_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07543_p0.sdf

Formula	C₁₈H₂₂N₂O₂
MW	298.38
InChIKey	BQXQGZPYHWWCEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.4497
PSA	57.28
MR	90.2952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.19552
PM7_Total_Energy_ev	-3470.00397
PM7_Electronic_Energy_ev	-26573.58655
PM7_Dipole_Debye	2.7155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	332.11
PM7_COSMO_Volue_cubic_ang	379.53
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.236
PM7_Electronigativity_ev	4.236
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.234582316313823
OPENEYE_Name	(2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNC(C)C)O
Canonical_SMILES	O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNC(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
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/t13-/m0/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;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;6.5927,-6.3974,0;4.6963,-5.7619,0;5.3,-4.3822,0;3.9755,-2.8836,0;5.6445,-6.0796,0;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;6.4338,-6.8715,0;6.7515,-5.9233,0;7.0667,-6.5563,0;4.5374,-6.236,0;4.8552,-5.2878,0;4.2222,-5.603,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.4856,-6.5537,0;5.0124,-3.3018,0;2.4659,1.622,0;6.4523,-5.032,0;3.4144,-4.1363,0;
Duplicates	DB07543_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07543_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07543_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07543_p0.sdf