CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192334_t1 (105973)

Formula C₃₄H₆₁NO₂

MW 515.86

InChIKey ULYHHAFBRIWCHT-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 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 11.55

logP 10.183

PSA 46.5

MR 170.375

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.69838

PM7_Total_Energy_ev -5778.9438

PM7_Electronic_Energy_ev -66215.6735

PM7_Dipole_Debye 4.8744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 583.48

PM7_COSMO_Volue_cubic_ang 777.53

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -5.335

PM7_Electronigativity_ev 5.335

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 3.2226251132246375

OPENEYE_Name 1-[(3~{S},4~{S})-5-decanoyl-4-nonyl-3,4-dihydropyridin-3-yl]decan-1-one

SMILES C1=C(C(C(C=N1)C(=O)CCCCCCCCC)CCCCCCCCC)C(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)[C@@H]1C=NC=C([C@H]1CCCCCCCCC)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/h28-31H,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/h28-31H,4-27H2,1-3H3/t30-,31+/m0/s1

AuxInfo 1/0/N:10,9,8,16,15,14,22,21,20,28,27,26,34,33,32,31,30,29,25,24,23,19,18,17,13,12,11,2,1,7,4,3,6,5,35,37,36/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;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;s1d2;d5;d6;s1;s2;s4;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;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;2.5912,.7997,0;;-9.5336,4.4849,0;8.3696,-6.1003,0;6.2599,-7.475,0;-2.5995,.495,0;3.2333,.0331,0;1.1236,-1.3417,0;-8.6668,3.9862,0;7.7276,-5.3336,0;5.6179,-6.7083,0;-3.4663,.9937,0;3.8753,-.7336,0;1.7656,-2.1083,0;-7.8001,3.4874,0;7.0855,-4.5669,0;4.9759,-5.9417,0;-4.333,1.4925,0;4.5173,-1.5003,0;2.4077,-2.875,0;-6.9333,2.9887,0;6.4435,-3.8003,0;4.3338,-5.175,0;-5.1998,1.9912,0;5.1594,-2.2669,0;3.0497,-3.6417,0;-6.0666,2.49,0;5.8014,-3.0336,0;3.6918,-4.4083,0;0,2.0104,0;-1.7313,-1.0038,0;2.9341,1.7391,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0376,.0273,0;-.321,-.3833,0;-9.2842,4.9183,0;-9.7829,4.0515,0;-9.9669,4.7343,0;7.9863,-6.4213,0;8.753,-5.7792,0;8.6907,-6.4836,0;6.6433,-7.154,0;5.8766,-7.796,0;6.581,-7.8583,0;-2.3502,.9284,0;-2.8489,.0616,0;2.8499,-.288,0;3.6166,.3541,0;1.5069,-1.0206,0;.7402,-1.6627,0;-8.9162,3.5528,0;-8.4174,4.4196,0;8.1109,-5.0126,0;7.3442,-5.6546,0;5.2346,-7.0294,0;6.0012,-6.3873,0;-3.2169,1.4271,0;-3.7157,.5604,0;3.492,-1.0546,0;4.2586,-.4126,0;2.149,-1.7873,0;1.3823,-2.4294,0;-8.0494,3.0541,0;-7.5507,3.9208,0;7.4689,-4.2459,0;6.7022,-4.888,0;4.5925,-6.2627,0;5.3592,-5.6206,0;-4.0837,1.9258,0;-4.5824,1.0591,0;4.134,-1.8213,0;4.9007,-1.1793,0;2.791,-2.554,0;2.0243,-3.196,0;-7.1827,2.5553,0;-6.6839,3.4221,0;6.8268,-3.4793,0;6.0602,-4.1213,0;3.9505,-5.496,0;4.7171,-4.854,0;-4.9504,2.4246,0;-5.4492,1.5578,0;4.7761,-2.588,0;5.5427,-1.9459,0;3.4331,-3.3206,0;2.6664,-3.9627,0;-6.3159,2.0566,0;-5.8172,2.9233,0;6.1848,-2.7126,0;5.4181,-3.3546,0;3.3084,-4.7294,0;4.0751,-4.0873,0;

Duplicates ChEBI192334_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t1.sdf

Formula	C₃₄H₆₁NO₂
MW	515.86
InChIKey	ULYHHAFBRIWCHT-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	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	11.55
logP	10.183
PSA	46.5
MR	170.375
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.69838
PM7_Total_Energy_ev	-5778.9438
PM7_Electronic_Energy_ev	-66215.6735
PM7_Dipole_Debye	4.8744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	583.48
PM7_COSMO_Volue_cubic_ang	777.53
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-5.335
PM7_Electronigativity_ev	5.335
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	3.2226251132246375
OPENEYE_Name	1-[(3~{S},4~{S})-5-decanoyl-4-nonyl-3,4-dihydropyridin-3-yl]decan-1-one
SMILES	C1=C(C(C(C=N1)C(=O)CCCCCCCCC)CCCCCCCCC)C(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)[C@@H]1C=NC=C([C@H]1CCCCCCCCC)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/h28-31H,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/h28-31H,4-27H2,1-3H3/t30-,31+/m0/s1
AuxInfo	1/0/N:10,9,8,16,15,14,22,21,20,28,27,26,34,33,32,31,30,29,25,24,23,19,18,17,13,12,11,2,1,7,4,3,6,5,35,37,36/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;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;s1d2;d5;d6;s1;s2;s4;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;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;2.5912,.7997,0;;-9.5336,4.4849,0;8.3696,-6.1003,0;6.2599,-7.475,0;-2.5995,.495,0;3.2333,.0331,0;1.1236,-1.3417,0;-8.6668,3.9862,0;7.7276,-5.3336,0;5.6179,-6.7083,0;-3.4663,.9937,0;3.8753,-.7336,0;1.7656,-2.1083,0;-7.8001,3.4874,0;7.0855,-4.5669,0;4.9759,-5.9417,0;-4.333,1.4925,0;4.5173,-1.5003,0;2.4077,-2.875,0;-6.9333,2.9887,0;6.4435,-3.8003,0;4.3338,-5.175,0;-5.1998,1.9912,0;5.1594,-2.2669,0;3.0497,-3.6417,0;-6.0666,2.49,0;5.8014,-3.0336,0;3.6918,-4.4083,0;0,2.0104,0;-1.7313,-1.0038,0;2.9341,1.7391,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0376,.0273,0;-.321,-.3833,0;-9.2842,4.9183,0;-9.7829,4.0515,0;-9.9669,4.7343,0;7.9863,-6.4213,0;8.753,-5.7792,0;8.6907,-6.4836,0;6.6433,-7.154,0;5.8766,-7.796,0;6.581,-7.8583,0;-2.3502,.9284,0;-2.8489,.0616,0;2.8499,-.288,0;3.6166,.3541,0;1.5069,-1.0206,0;.7402,-1.6627,0;-8.9162,3.5528,0;-8.4174,4.4196,0;8.1109,-5.0126,0;7.3442,-5.6546,0;5.2346,-7.0294,0;6.0012,-6.3873,0;-3.2169,1.4271,0;-3.7157,.5604,0;3.492,-1.0546,0;4.2586,-.4126,0;2.149,-1.7873,0;1.3823,-2.4294,0;-8.0494,3.0541,0;-7.5507,3.9208,0;7.4689,-4.2459,0;6.7022,-4.888,0;4.5925,-6.2627,0;5.3592,-5.6206,0;-4.0837,1.9258,0;-4.5824,1.0591,0;4.134,-1.8213,0;4.9007,-1.1793,0;2.791,-2.554,0;2.0243,-3.196,0;-7.1827,2.5553,0;-6.6839,3.4221,0;6.8268,-3.4793,0;6.0602,-4.1213,0;3.9505,-5.496,0;4.7171,-4.854,0;-4.9504,2.4246,0;-5.4492,1.5578,0;4.7761,-2.588,0;5.5427,-1.9459,0;3.4331,-3.3206,0;2.6664,-3.9627,0;-6.3159,2.0566,0;-5.8172,2.9233,0;6.1848,-2.7126,0;5.4181,-3.3546,0;3.3084,-4.7294,0;4.0751,-4.0873,0;
Duplicates	ChEBI192334_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192334_t1.sdf