CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03851 (4142)

Formula C₁₆H₁₅NO₂

MW 253.3

InChIKey HQAKVYGASUTQHH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.6593

PSA 42.23

MR 76.8988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.89914

PM7_Total_Energy_ev -2944.46065

PM7_Electronic_Energy_ev -19686.03108

PM7_Dipole_Debye 2.66262

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 283.65

PM7_COSMO_Volue_cubic_ang 310.54

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.382052988273862

OPENEYE_Name 4-carbazol-9-ylbutanoic acid

SMILES c1ccc2c(c1)c3ccccc3n2CCCC(=O)O

Canonical_SMILES OC(=O)CCCn1c2ccccc2c2c1cccc2

InChI 1/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,15,5,6,7,8,14,16,9,10,11,12,13,17,18,19/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(18,19)/F:1,2,3,4,15,5,6,7,8,14,16,9,10,11,12,13,17,19,18/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s13;s14;s15;s11s12s16;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s19;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4611,5.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4652,2.122,0;2.4666,1.122,0;3.3264,5.6232,0;1.5944,5.6208,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;1.5937,6.1208,0;

Duplicates DB03851

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03851.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03851.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03851.sdf

Formula	C₁₆H₁₅NO₂
MW	253.3
InChIKey	HQAKVYGASUTQHH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.6593
PSA	42.23
MR	76.8988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.89914
PM7_Total_Energy_ev	-2944.46065
PM7_Electronic_Energy_ev	-19686.03108
PM7_Dipole_Debye	2.66262
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	283.65
PM7_COSMO_Volue_cubic_ang	310.54
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.382052988273862
OPENEYE_Name	4-carbazol-9-ylbutanoic acid
SMILES	c1ccc2c(c1)c3ccccc3n2CCCC(=O)O
Canonical_SMILES	OC(=O)CCCn1c2ccccc2c2c1cccc2
InChI	1/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,15,5,6,7,8,14,16,9,10,11,12,13,17,18,19/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(18,19)/F:1,2,3,4,15,5,6,7,8,14,16,9,10,11,12,13,17,19,18/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/rA:34nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s13;s14;s15;s11s12s16;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s19;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4611,5.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4652,2.122,0;2.4666,1.122,0;3.3264,5.6232,0;1.5944,5.6208,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;1.5937,6.1208,0;
Duplicates	DB03851
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03851.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03851.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03851.sdf