CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05467 (5458)

Formula C₂₇H₃₀N₂O₂

MW 414.55

InChIKey YTFHCXIPDIHOIA-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 6.149

PSA 55.12

MR 126.731

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.68695

PM7_Total_Energy_ev -4683.81191

PM7_Electronic_Energy_ev -42455.63045

PM7_Dipole_Debye 4.10392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 440.59

PM7_COSMO_Volue_cubic_ang 535.5

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 3.2019038692621966

OPENEYE_Name 4-[(~{E})-2-[1,1,4,4-tetramethyl-7-(pyrazol-1-ylmethyl)tetralin-6-yl]vinyl]benzoic acid

SMILES c1cc(ccc1C=Cc2cc3c(cc2Cn4cccn4)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)/C=C/c1cc2c(cc1Cn1cccn1)C(C)(C)CCC2(C)C

InChI 1/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+

AuxInfo 1/1/N:23,24,25,26,5,1,2,16,3,4,17,19,20,8,9,6,7,27,10,11,12,15,13,14,18,21,22,28,29,30,31/E:(1,2)(3,4)(6,7)(9,10)(30,31)/F:23,24,25,26,5,1,2,16,3,4,17,19,20,8,9,6,7,27,10,11,12,15,13,14,18,21,22,28,29,31,30/E:(1,2)(3,4)(6,7)(9,10)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5;d5;s1d2;s3d4;d6;s6;s7d13;d7s12;s10;s12w16;s11;;s19;s13s19;s14s20;s21;s21;s22;s22;s15;d8;s9s27s28;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/rC:2.3561,5.8451,0;1.1952,4.5557,0;1.609,6.5177,0;.4481,5.2282,0;;4.3759,2.8591,0;3.9606,.8911,0;-.3065,.9518,0;1.0015,0,0;2.1454,4.8675,0;.6513,6.2126,0;3.4239,2.5512,0;5.1236,2.1926,0;4.9147,1.2088,0;3.2163,1.5672,0;2.8886,4.1984,0;2.6807,3.2203,0;-.0919,6.8817,0;6.8234,1.8317,0;6.6145,.8479,0;6.0746,2.5018,0;5.6568,.5344,0;7.4514,3.5821,0;5.6041,3.3842,0;4.8674,-.0795,0;6.4783,-1.0108,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.043,6.5726,0;.1159,7.8599,0;2.8318,5.999,0;1.092,4.0664,0;1.7144,7.0064,0;-.0269,5.0723,0;-.2944,-.4041,0;4.479,3.3484,0;3.8574,.4019,0;-.7821,1.1061,0;1.2949,-.4049,0;3.3641,4.353,0;2.2052,3.0657,0;7.2872,1.6449,0;7.0875,2.2562,0;6.6849,.3529,0;7.1142,.8309,0;7.76,3.1887,0;7.1427,3.9754,0;7.8448,3.8907,0;6.0453,3.6194,0;5.1629,3.149,0;5.3689,3.8254,0;5.1743,-.4742,0;4.5605,.3152,0;4.4727,-.3864,0;6.0369,-1.2456,0;6.9198,-.7761,0;6.7131,-1.4523,0;2.4186,.7837,0;2.1109,1.7352,0;-.2557,8.1944,0;

Duplicates DB05467

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05467.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05467.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05467.sdf

Formula	C₂₇H₃₀N₂O₂
MW	414.55
InChIKey	YTFHCXIPDIHOIA-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	6.149
PSA	55.12
MR	126.731
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.68695
PM7_Total_Energy_ev	-4683.81191
PM7_Electronic_Energy_ev	-42455.63045
PM7_Dipole_Debye	4.10392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	440.59
PM7_COSMO_Volue_cubic_ang	535.5
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	3.2019038692621966
OPENEYE_Name	4-[(~{E})-2-[1,1,4,4-tetramethyl-7-(pyrazol-1-ylmethyl)tetralin-6-yl]vinyl]benzoic acid
SMILES	c1cc(ccc1C=Cc2cc3c(cc2Cn4cccn4)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)/C=C/c1cc2c(cc1Cn1cccn1)C(C)(C)CCC2(C)C
InChI	1/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+
AuxInfo	1/1/N:23,24,25,26,5,1,2,16,3,4,17,19,20,8,9,6,7,27,10,11,12,15,13,14,18,21,22,28,29,30,31/E:(1,2)(3,4)(6,7)(9,10)(30,31)/F:23,24,25,26,5,1,2,16,3,4,17,19,20,8,9,6,7,27,10,11,12,15,13,14,18,21,22,28,29,31,30/E:(1,2)(3,4)(6,7)(9,10)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5;d5;s1d2;s3d4;d6;s6;s7d13;d7s12;s10;s12w16;s11;;s19;s13s19;s14s20;s21;s21;s22;s22;s15;d8;s9s27s28;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/rC:2.3561,5.8451,0;1.1952,4.5557,0;1.609,6.5177,0;.4481,5.2282,0;;4.3759,2.8591,0;3.9606,.8911,0;-.3065,.9518,0;1.0015,0,0;2.1454,4.8675,0;.6513,6.2126,0;3.4239,2.5512,0;5.1236,2.1926,0;4.9147,1.2088,0;3.2163,1.5672,0;2.8886,4.1984,0;2.6807,3.2203,0;-.0919,6.8817,0;6.8234,1.8317,0;6.6145,.8479,0;6.0746,2.5018,0;5.6568,.5344,0;7.4514,3.5821,0;5.6041,3.3842,0;4.8674,-.0795,0;6.4783,-1.0108,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.043,6.5726,0;.1159,7.8599,0;2.8318,5.999,0;1.092,4.0664,0;1.7144,7.0064,0;-.0269,5.0723,0;-.2944,-.4041,0;4.479,3.3484,0;3.8574,.4019,0;-.7821,1.1061,0;1.2949,-.4049,0;3.3641,4.353,0;2.2052,3.0657,0;7.2872,1.6449,0;7.0875,2.2562,0;6.6849,.3529,0;7.1142,.8309,0;7.76,3.1887,0;7.1427,3.9754,0;7.8448,3.8907,0;6.0453,3.6194,0;5.1629,3.149,0;5.3689,3.8254,0;5.1743,-.4742,0;4.5605,.3152,0;4.4727,-.3864,0;6.0369,-1.2456,0;6.9198,-.7761,0;6.7131,-1.4523,0;2.4186,.7837,0;2.1109,1.7352,0;-.2557,8.1944,0;
Duplicates	DB05467
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05467.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05467.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05467.sdf