CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186655 (101160)

Formula C₂₂H₃₉NO₄

MW 381.55

InChIKey QGAWKBHDDFBNMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.0465

PSA 81

MR 111.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.38985

PM7_Total_Energy_ev -4596.93888

PM7_Electronic_Energy_ev -42071.96143

PM7_Dipole_Debye 8.75293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 0.925

PM7_COSMO_Area_square_ang 426.91

PM7_COSMO_Volue_cubic_ang 534.15

PM7_Electron_Affinity_ev -0.925

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 10.261

PM7_Global_Hardness_ev 5.1305

PM7_Global_Softness_ev 0.19491277653250172

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -1.282625

PM7_Electrophilicity_ev 1.723636122210311

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]-~{N},~{N}-dimethyl-hept-5-enamide

SMILES C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)N(C)C

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)N(C)C)O)O

InChI 1/C22H39NO4/c1-4-5-8-11-17(24)14-15-19-18(20(25)16-21(19)26)12-9-6-7-10-13-22(27)23(2)3/h6,9,14-15,17-21,24-26H,4-5,7-8,10-13,16H2,1-3H3

InChI_3D 1S/C22H39NO4/c1-4-5-8-11-17(24)14-15-19-18(20(25)16-21(19)26)12-9-6-7-10-13-22(27)23(2)3/h6,9,14-15,17-21,24-26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1

AuxInfo 1/0/N:11,12,13,17,19,4,15,20,3,18,21,14,16,2,1,6,22,8,7,10,9,5,23,27,26,25,24/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;;s3s8;s4;s5;s11;s15s16;s17;s19;s20;s2s21;s5s12s13;d5;s9;s10;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7941,-1.9892,0;-1.6036,-2.5763,0;-1.189,-6.5548,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;.5337,-6.3752,0;-.1722,-7.9569,0;-.8978,-.9946,0;-1.5,-3.5709,0;-1.2927,-5.5601,0;6.9079,-2.365,0;-1.3963,-4.5655,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-.2759,-6.9623,0;-1.9986,-7.1418,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.3375,-2.193,0;-2.0602,-2.3725,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;.2401,-5.9705,0;.8272,-6.78,0;.9384,-6.0817,0;.3251,-7.9051,0;-.6695,-8.0087,0;-.1204,-8.4542,0;-1.3951,-1.0464,0;-.4004,-.9428,0;-1.0027,-3.5191,0;-1.9973,-3.6227,0;-1.79,-5.612,0;-.7954,-5.5083,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.899,-4.5137,0;-1.8936,-4.6173,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI186655

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186655.sdf

Formula	C₂₂H₃₉NO₄
MW	381.55
InChIKey	QGAWKBHDDFBNMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.0465
PSA	81
MR	111.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.38985
PM7_Total_Energy_ev	-4596.93888
PM7_Electronic_Energy_ev	-42071.96143
PM7_Dipole_Debye	8.75293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	0.925
PM7_COSMO_Area_square_ang	426.91
PM7_COSMO_Volue_cubic_ang	534.15
PM7_Electron_Affinity_ev	-0.925
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	10.261
PM7_Global_Hardness_ev	5.1305
PM7_Global_Softness_ev	0.19491277653250172
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-1.282625
PM7_Electrophilicity_ev	1.723636122210311
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]-~{N},~{N}-dimethyl-hept-5-enamide
SMILES	C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)N(C)C
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)N(C)C)O)O
InChI	1/C22H39NO4/c1-4-5-8-11-17(24)14-15-19-18(20(25)16-21(19)26)12-9-6-7-10-13-22(27)23(2)3/h6,9,14-15,17-21,24-26H,4-5,7-8,10-13,16H2,1-3H3
InChI_3D	1S/C22H39NO4/c1-4-5-8-11-17(24)14-15-19-18(20(25)16-21(19)26)12-9-6-7-10-13-22(27)23(2)3/h6,9,14-15,17-21,24-26H,4-5,7-8,10-13,16H2,1-3H3/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1
AuxInfo	1/0/N:11,12,13,17,19,4,15,20,3,18,21,14,16,2,1,6,22,8,7,10,9,5,23,27,26,25,24/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;;s3s8;s4;s5;s11;s15s16;s17;s19;s20;s2s21;s5s12s13;d5;s9;s10;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7941,-1.9892,0;-1.6036,-2.5763,0;-1.189,-6.5548,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;.5337,-6.3752,0;-.1722,-7.9569,0;-.8978,-.9946,0;-1.5,-3.5709,0;-1.2927,-5.5601,0;6.9079,-2.365,0;-1.3963,-4.5655,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-.2759,-6.9623,0;-1.9986,-7.1418,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.3375,-2.193,0;-2.0602,-2.3725,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;.2401,-5.9705,0;.8272,-6.78,0;.9384,-6.0817,0;.3251,-7.9051,0;-.6695,-8.0087,0;-.1204,-8.4542,0;-1.3951,-1.0464,0;-.4004,-.9428,0;-1.0027,-3.5191,0;-1.9973,-3.6227,0;-1.79,-5.612,0;-.7954,-5.5083,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.899,-4.5137,0;-1.8936,-4.6173,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI186655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186655.sdf