CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192334_t0 (105972)

Formula C₃₄H₆₁NO₂

MW 515.86

InChIKey WBCPDCHBBWAFSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 26

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 11.33

logP 10.8627

PSA 46.17

MR 169.607

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.13532

PM7_Total_Energy_ev -5779.21013

PM7_Electronic_Energy_ev -66334.07255

PM7_Dipole_Debye 7.55916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 579.74

PM7_COSMO_Volue_cubic_ang 779.35

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.423028785982478

OPENEYE_Name 1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one

SMILES C1=C(C(C(=CN1)C(=O)CCCCCCCCC)CCCCCCCCC)C(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCC[C@@H]1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC

InChI 1/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3

InChI_3D 1S/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3

AuxInfo 1/0/N:10,8,9,16,14,15,22,20,21,28,26,27,34,32,33,31,29,30,25,23,24,19,17,18,13,11,12,1,2,7,3,4,5,6,35,36,37/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(28,29)(31,32)(33,34)(36,37)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s3s4;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s29;s27s30;s28s31;s1s2;d5;d6;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-9.5336,4.4849,0;10.1825,4.109,0;6.2599,-7.475,0;-2.5995,.495,0;3.2485,.119,0;1.1236,-1.3417,0;-8.6668,3.9862,0;9.3158,3.6102,0;5.6179,-6.7083,0;-3.4663,.9937,0;4.1153,.6178,0;1.7656,-2.1083,0;-7.8001,3.4874,0;8.449,3.1115,0;4.9759,-5.9417,0;-4.333,1.4925,0;4.982,1.1165,0;2.4077,-2.875,0;-6.9333,2.9887,0;7.5823,2.6128,0;4.3338,-5.175,0;-5.1998,1.9912,0;5.8488,1.6153,0;3.0497,-3.6417,0;-6.0666,2.49,0;6.7155,2.114,0;3.6918,-4.4083,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-9.2842,4.9183,0;-9.7829,4.0515,0;-9.9669,4.7343,0;9.9332,4.5424,0;10.4319,3.6756,0;10.6159,4.3584,0;6.6433,-7.154,0;5.8766,-7.796,0;6.581,-7.8583,0;-2.3502,.9284,0;-2.8489,.0616,0;2.9992,.5524,0;3.4979,-.3143,0;1.5069,-1.0206,0;.7402,-1.6627,0;-8.9162,3.5528,0;-8.4174,4.4196,0;9.5651,3.1769,0;9.0664,4.0436,0;5.2346,-7.0294,0;6.0012,-6.3873,0;-3.2169,1.4271,0;-3.7157,.5604,0;3.8659,1.0512,0;4.3646,.1844,0;2.149,-1.7873,0;1.3823,-2.4294,0;-8.0494,3.0541,0;-7.5507,3.9208,0;8.6984,2.6781,0;8.1997,3.5449,0;4.5925,-6.2627,0;5.3592,-5.6206,0;-4.0837,1.9258,0;-4.5824,1.0591,0;4.7327,1.5499,0;5.2314,.6832,0;2.791,-2.554,0;2.0243,-3.196,0;-7.1827,2.5553,0;-6.6839,3.4221,0;7.8316,2.1794,0;7.3329,3.0461,0;3.9505,-5.496,0;4.7171,-4.854,0;-4.9504,2.4246,0;-5.4492,1.5578,0;5.5994,2.0486,0;6.0981,1.1819,0;3.4331,-3.3206,0;2.6664,-3.9627,0;-6.3159,2.0566,0;-5.8172,2.9233,0;6.9649,1.6806,0;6.4662,2.5474,0;3.3084,-4.7294,0;4.0751,-4.0873,0;0,2.5104,0;

Duplicates ChEBI192334_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t0.sdf

Formula	C₃₄H₆₁NO₂
MW	515.86
InChIKey	WBCPDCHBBWAFSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	26
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	11.33
logP	10.8627
PSA	46.17
MR	169.607
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.13532
PM7_Total_Energy_ev	-5779.21013
PM7_Electronic_Energy_ev	-66334.07255
PM7_Dipole_Debye	7.55916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	579.74
PM7_COSMO_Volue_cubic_ang	779.35
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.423028785982478
OPENEYE_Name	1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one
SMILES	C1=C(C(C(=CN1)C(=O)CCCCCCCCC)CCCCCCCCC)C(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC[C@@H]1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
InChI	1/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3
InChI_3D	1S/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3
AuxInfo	1/0/N:10,8,9,16,14,15,22,20,21,28,26,27,34,32,33,31,29,30,25,23,24,19,17,18,13,11,12,1,2,7,3,4,5,6,35,36,37/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(28,29)(31,32)(33,34)(36,37)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s3s4;;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s29;s27s30;s28s31;s1s2;d5;d6;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;2.3818,-.3797,0;;-9.5336,4.4849,0;10.1825,4.109,0;6.2599,-7.475,0;-2.5995,.495,0;3.2485,.119,0;1.1236,-1.3417,0;-8.6668,3.9862,0;9.3158,3.6102,0;5.6179,-6.7083,0;-3.4663,.9937,0;4.1153,.6178,0;1.7656,-2.1083,0;-7.8001,3.4874,0;8.449,3.1115,0;4.9759,-5.9417,0;-4.333,1.4925,0;4.982,1.1165,0;2.4077,-2.875,0;-6.9333,2.9887,0;7.5823,2.6128,0;4.3338,-5.175,0;-5.1998,1.9912,0;5.8488,1.6153,0;3.0497,-3.6417,0;-6.0666,2.49,0;6.7155,2.114,0;3.6918,-4.4083,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-9.2842,4.9183,0;-9.7829,4.0515,0;-9.9669,4.7343,0;9.9332,4.5424,0;10.4319,3.6756,0;10.6159,4.3584,0;6.6433,-7.154,0;5.8766,-7.796,0;6.581,-7.8583,0;-2.3502,.9284,0;-2.8489,.0616,0;2.9992,.5524,0;3.4979,-.3143,0;1.5069,-1.0206,0;.7402,-1.6627,0;-8.9162,3.5528,0;-8.4174,4.4196,0;9.5651,3.1769,0;9.0664,4.0436,0;5.2346,-7.0294,0;6.0012,-6.3873,0;-3.2169,1.4271,0;-3.7157,.5604,0;3.8659,1.0512,0;4.3646,.1844,0;2.149,-1.7873,0;1.3823,-2.4294,0;-8.0494,3.0541,0;-7.5507,3.9208,0;8.6984,2.6781,0;8.1997,3.5449,0;4.5925,-6.2627,0;5.3592,-5.6206,0;-4.0837,1.9258,0;-4.5824,1.0591,0;4.7327,1.5499,0;5.2314,.6832,0;2.791,-2.554,0;2.0243,-3.196,0;-7.1827,2.5553,0;-6.6839,3.4221,0;7.8316,2.1794,0;7.3329,3.0461,0;3.9505,-5.496,0;4.7171,-4.854,0;-4.9504,2.4246,0;-5.4492,1.5578,0;5.5994,2.0486,0;6.0981,1.1819,0;3.4331,-3.3206,0;2.6664,-3.9627,0;-6.3159,2.0566,0;-5.8172,2.9233,0;6.9649,1.6806,0;6.4662,2.5474,0;3.3084,-4.7294,0;4.0751,-4.0873,0;0,2.5104,0;
Duplicates	ChEBI192334_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t0.sdf