CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16046 (12765)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey OFUOCIUIWKDKPA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 3.0681

PSA 75.35

MR 93.8738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.2108

PM7_Total_Energy_ev -3916.50339

PM7_Electronic_Energy_ev -30867.38642

PM7_Dipole_Debye 1.79717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev 0.335

PM7_COSMO_Area_square_ang 353.83

PM7_COSMO_Volue_cubic_ang 415.45

PM7_Electron_Affinity_ev -0.335

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -4.151

PM7_Electronigativity_ev 4.151

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 1.9205083593401695

OPENEYE_Name 3-[4-[(7-hydroxy-6-methyl-indan-4-yl)methyl]-3,5-dimethyl-pyrazol-1-yl]propanoic acid

SMILES c1c(c2c(c(c1C)O)CCC2)Cc3c(nn(c3C)CCC(=O)O)C

Canonical_SMILES OC(=O)CCn1nc(c(c1C)Cc1cc(C)c(c2c1CCC2)O)C

InChI 1/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:14,15,16,13,11,12,18,19,1,17,5,8,9,4,2,3,6,10,7,20,21,22,24,23/E:(22,23)/F:14,15,16,13,11,12,18,19,1,17,5,8,9,4,2,3,6,10,7,20,21,24,22,23/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;;s3d5;s6;d6;;s2;s3;s11s12;s5;s8;s9;s4s6;s10;s18;d8;s9s19s20;d10;s7;s10;s1;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:-.7752,-2.5381,0;-2.1783,-1.5159,0;-2.7714,-2.3299,0;-1.1777,-1.6165,0;-1.3675,-3.351,0;;-2.3622,-3.2424,0;-.3065,.9518,0;1.0015,0,0;4.1678,1.8749,0;-2.7693,-.7005,0;-3.7288,-2.0175,0;-3.7275,-1.0103,0;-.9632,-4.2657,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.5888,-.8082,0;3.2163,1.5672,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;4.91,1.2047,0;-2.9506,-4.0509,0;4.377,2.8527,0;-.2782,-2.5925,0;-2.336,-.451,0;-2.9721,-.2435,0;-4.226,-1.9646,0;-3.8334,-2.5064,0;-3.8308,-.5211,0;-4.2248,-1.0619,0;-1.4205,-4.4678,0;-.5059,-4.0636,0;-.7611,-4.723,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.993,-.5138,0;-.1847,-1.1027,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;-3.4478,-3.9983,0;4.8528,3.0065,0;

Duplicates DB16046

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16046.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16046.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16046.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	OFUOCIUIWKDKPA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	3.0681
PSA	75.35
MR	93.8738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.2108
PM7_Total_Energy_ev	-3916.50339
PM7_Electronic_Energy_ev	-30867.38642
PM7_Dipole_Debye	1.79717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	0.335
PM7_COSMO_Area_square_ang	353.83
PM7_COSMO_Volue_cubic_ang	415.45
PM7_Electron_Affinity_ev	-0.335
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-4.151
PM7_Electronigativity_ev	4.151
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	1.9205083593401695
OPENEYE_Name	3-[4-[(7-hydroxy-6-methyl-indan-4-yl)methyl]-3,5-dimethyl-pyrazol-1-yl]propanoic acid
SMILES	c1c(c2c(c(c1C)O)CCC2)Cc3c(nn(c3C)CCC(=O)O)C
Canonical_SMILES	OC(=O)CCn1nc(c(c1C)Cc1cc(C)c(c2c1CCC2)O)C
InChI	1/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H24N2O3/c1-11-9-14(15-5-4-6-16(15)19(11)24)10-17-12(2)20-21(13(17)3)8-7-18(22)23/h9,24H,4-8,10H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:14,15,16,13,11,12,18,19,1,17,5,8,9,4,2,3,6,10,7,20,21,22,24,23/E:(22,23)/F:14,15,16,13,11,12,18,19,1,17,5,8,9,4,2,3,6,10,7,20,21,24,22,23/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;;s3d5;s6;d6;;s2;s3;s11s12;s5;s8;s9;s4s6;s10;s18;d8;s9s19s20;d10;s7;s10;s1;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:-.7752,-2.5381,0;-2.1783,-1.5159,0;-2.7714,-2.3299,0;-1.1777,-1.6165,0;-1.3675,-3.351,0;;-2.3622,-3.2424,0;-.3065,.9518,0;1.0015,0,0;4.1678,1.8749,0;-2.7693,-.7005,0;-3.7288,-2.0175,0;-3.7275,-1.0103,0;-.9632,-4.2657,0;-1.2577,1.2604,0;1.5883,-.8097,0;-.5888,-.8082,0;3.2163,1.5672,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;4.91,1.2047,0;-2.9506,-4.0509,0;4.377,2.8527,0;-.2782,-2.5925,0;-2.336,-.451,0;-2.9721,-.2435,0;-4.226,-1.9646,0;-3.8334,-2.5064,0;-3.8308,-.5211,0;-4.2248,-1.0619,0;-1.4205,-4.4678,0;-.5059,-4.0636,0;-.7611,-4.723,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.993,-.5138,0;-.1847,-1.1027,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;-3.4478,-3.9983,0;4.8528,3.0065,0;
Duplicates	DB16046
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16046.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16046.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16046.sdf