CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01941 (2178)

Formula C₂₄H₂₉NO₂

MW 363.5

InChIKey SLXTWXQUEZSSTJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 5.5171

PSA 50.19

MR 109.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.14558

PM7_Total_Energy_ev -4116.42927

PM7_Electronic_Energy_ev -36370.25708

PM7_Dipole_Debye 2.05456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 388.83

PM7_COSMO_Volue_cubic_ang 478.53

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.022206070585311

OPENEYE_Name 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid

SMILES c1cc(ncc1C(=O)O)C2(CC2)c3cc4c(cc3C)C(CCC4(C)C)(C)C

Canonical_SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

AuxInfo 1/1/N:20,23,24,21,22,1,2,16,15,13,14,4,3,5,10,6,8,9,7,11,12,19,18,17,25,26,27/E:(2,3)(4,5)(10,11)(26,27)/F:20,23,24,21,22,1,2,16,15,13,14,4,3,5,10,6,8,9,7,11,12,19,18,17,25,27,26/E:(2,3)(4,5)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;s3;d4s7;s4d8;s2;s6;;s13;;s15;s8s11s13s14;s7s15;s9s16;s10;s18;s18;s19;s19;s5d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:;-.8675,.4975,0;-2.0331,.2928,0;-4.0151,.6348,0;.8675,1.5027,0;.8675,.4975,0;-2.6715,-.4791,0;-2.3761,1.2327,0;-3.6623,-.3068,0;-3.3671,1.4037,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.3801,2.7667,0;-1.3958,2.9429,0;-2.9692,-2.1911,0;-3.96,-2.0188,0;-1.735,2.0001,0;-2.3272,-1.418,0;-4.3088,-1.0735,0;-3.9669,3.0477,0;-1.1967,-2.7538,0;-1.4629,-.9152,0;-4.9515,-.3073,0;-5.8225,-1.9517,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-1.5404,.2079,0;-4.5078,.7198,0;1.3012,1.7514,0;-2.5522,3.2361,0;-2.8127,2.5159,0;-.9031,2.8577,0;-1.3973,3.4429,0;-3.1386,-2.6616,0;-2.5351,-2.4393,0;-4.4521,-2.1075,0;-3.9585,-2.5188,0;-4.4366,2.8763,0;-3.4972,3.2191,0;-4.1383,3.5174,0;-1.5783,-3.0769,0;-.815,-2.4308,0;-.8737,-3.1355,0;-1.2114,-1.3474,0;-1.0307,-.6638,0;-1.7143,-.483,0;-4.5684,.014,0;-5.3345,-.6286,0;-5.2728,.0758,0;-6.0734,-1.5192,0;-5.5716,-2.3841,0;-6.255,-2.2026,0;3.0322,.2444,0;

Duplicates DB01941

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01941.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01941.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01941.sdf

Formula	C₂₄H₂₉NO₂
MW	363.5
InChIKey	SLXTWXQUEZSSTJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	5.5171
PSA	50.19
MR	109.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.14558
PM7_Total_Energy_ev	-4116.42927
PM7_Electronic_Energy_ev	-36370.25708
PM7_Dipole_Debye	2.05456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	388.83
PM7_COSMO_Volue_cubic_ang	478.53
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.022206070585311
OPENEYE_Name	6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)cyclopropyl]pyridine-3-carboxylic acid
SMILES	c1cc(ncc1C(=O)O)C2(CC2)c3cc4c(cc3C)C(CCC4(C)C)(C)C
Canonical_SMILES	Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
AuxInfo	1/1/N:20,23,24,21,22,1,2,16,15,13,14,4,3,5,10,6,8,9,7,11,12,19,18,17,25,26,27/E:(2,3)(4,5)(10,11)(26,27)/F:20,23,24,21,22,1,2,16,15,13,14,4,3,5,10,6,8,9,7,11,12,19,18,17,25,27,26/E:(2,3)(4,5)(10,11)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;s3;d4s7;s4d8;s2;s6;;s13;;s15;s8s11s13s14;s7s15;s9s16;s10;s18;s18;s19;s19;s5d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:;-.8675,.4975,0;-2.0331,.2928,0;-4.0151,.6348,0;.8675,1.5027,0;.8675,.4975,0;-2.6715,-.4791,0;-2.3761,1.2327,0;-3.6623,-.3068,0;-3.3671,1.4037,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.3801,2.7667,0;-1.3958,2.9429,0;-2.9692,-2.1911,0;-3.96,-2.0188,0;-1.735,2.0001,0;-2.3272,-1.418,0;-4.3088,-1.0735,0;-3.9669,3.0477,0;-1.1967,-2.7538,0;-1.4629,-.9152,0;-4.9515,-.3073,0;-5.8225,-1.9517,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-1.5404,.2079,0;-4.5078,.7198,0;1.3012,1.7514,0;-2.5522,3.2361,0;-2.8127,2.5159,0;-.9031,2.8577,0;-1.3973,3.4429,0;-3.1386,-2.6616,0;-2.5351,-2.4393,0;-4.4521,-2.1075,0;-3.9585,-2.5188,0;-4.4366,2.8763,0;-3.4972,3.2191,0;-4.1383,3.5174,0;-1.5783,-3.0769,0;-.815,-2.4308,0;-.8737,-3.1355,0;-1.2114,-1.3474,0;-1.0307,-.6638,0;-1.7143,-.483,0;-4.5684,.014,0;-5.3345,-.6286,0;-5.2728,.0758,0;-6.0734,-1.5192,0;-5.5716,-2.3841,0;-6.255,-2.2026,0;3.0322,.2444,0;
Duplicates	DB01941
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01941.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01941.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01941.sdf