CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189339_t1 (103583)

Formula C₂₃H₃₇NO₃

MW 375.55

InChIKey YHHAOSFKKIPKKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 6.2855

PSA 62.46

MR 114.418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.37698

PM7_Total_Energy_ev -4397.08046

PM7_Electronic_Energy_ev -40412.50001

PM7_Dipole_Debye 7.06458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 404.96

PM7_COSMO_Volue_cubic_ang 525.14

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 8.689

PM7_Global_Hardness_ev 4.3445

PM7_Global_Softness_ev 0.23017608470479917

PM7_Chemical_Potential_ev -4.0835

PM7_Electronigativity_ev 4.0835

PM7_Back_Donation_Energy_ev -1.086125

PM7_Electrophilicity_ev 1.9190899125330878

OPENEYE_Name (~{E})-1-(1,3-dihydroxy-6,7-dihydro-5~{H}-pyrrolizin-2-yl)hexadec-6-en-1-one

SMILES c1(c(c2n(c1O)CCC2)O)C(=O)CCCCC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=C/CCCCC(=O)c1c(O)c2n(c1O)CCC2

InChI 1/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,26-27H,2-9,12-18H2,1H3

InChI_3D 1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,26-27H,2-9,12-18H2,1H3/b11-10+

AuxInfo 1/0/N:11,15,19,21,23,22,20,17,13,5,4,12,16,18,7,8,14,9,10,6,1,2,3,24,26,27,25/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s1;;s7;s7;d2s8;;s4;s5;s6;s11;s12;s13;s14s16;s15;s17;s19;s20;s21s22;s3s9s10;s3;d6;s2;s4;s5;s7;s7;s8;s8;s9;s9;s11;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;s25;s27;/rC:;.5841,.8125,0;.5923,-.8064,0;-3.4778,-4.3479,0;-4.4778,-4.3531,0;-1,-.0051,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;-8.938,-12.1702,0;-2.9823,-3.4794,0;-4.9734,-5.2216,0;-1.4956,-.8737,0;-8.4424,-11.3016,0;-2.4867,-2.6108,0;-5.469,-6.0902,0;-1.9911,-1.7422,0;-7.9468,-10.433,0;-5.9645,-6.9588,0;-7.4513,-9.5645,0;-6.4601,-7.8273,0;-6.9557,-8.6959,0;1.5417,-.4924,0;.2883,-1.7591,0;-1.5044,.8584,0;.2704,1.762,0;-3.2256,-4.7797,0;-4.73,-3.9213,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;-8.5037,-12.4179,0;-9.3723,-11.9224,0;-9.1858,-12.6044,0;-3.4166,-3.2316,0;-2.548,-3.7272,0;-5.4077,-4.9738,0;-4.5391,-5.4694,0;-1.9298,-.6259,0;-1.0613,-1.1215,0;-8.8767,-11.0538,0;-8.0081,-11.5494,0;-2.921,-2.363,0;-2.0524,-2.8586,0;-5.0347,-6.338,0;-5.9033,-5.8424,0;-1.5568,-1.99,0;-2.4254,-1.4945,0;-8.3811,-10.1852,0;-7.5125,-10.6808,0;-5.5303,-7.2065,0;-6.3988,-6.711,0;-7.8855,-9.3167,0;-7.017,-9.8122,0;-6.0258,-8.0751,0;-6.8944,-7.5795,0;-7.39,-8.4481,0;-6.5214,-8.9437,0;.6248,-2.1289,0;-.2192,1.8635,0;

Duplicates ChEBI189339_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189339_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189339_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189339_t1.sdf

Formula	C₂₃H₃₇NO₃
MW	375.55
InChIKey	YHHAOSFKKIPKKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	6.2855
PSA	62.46
MR	114.418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.37698
PM7_Total_Energy_ev	-4397.08046
PM7_Electronic_Energy_ev	-40412.50001
PM7_Dipole_Debye	7.06458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	404.96
PM7_COSMO_Volue_cubic_ang	525.14
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	8.689
PM7_Global_Hardness_ev	4.3445
PM7_Global_Softness_ev	0.23017608470479917
PM7_Chemical_Potential_ev	-4.0835
PM7_Electronigativity_ev	4.0835
PM7_Back_Donation_Energy_ev	-1.086125
PM7_Electrophilicity_ev	1.9190899125330878
OPENEYE_Name	(~{E})-1-(1,3-dihydroxy-6,7-dihydro-5~{H}-pyrrolizin-2-yl)hexadec-6-en-1-one
SMILES	c1(c(c2n(c1O)CCC2)O)C(=O)CCCCC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=C/CCCCC(=O)c1c(O)c2n(c1O)CCC2
InChI	1/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,26-27H,2-9,12-18H2,1H3
InChI_3D	1S/C23H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(25)21-22(26)19-16-15-18-24(19)23(21)27/h10-11,26-27H,2-9,12-18H2,1H3/b11-10+
AuxInfo	1/0/N:11,15,19,21,23,22,20,17,13,5,4,12,16,18,7,8,14,9,10,6,1,2,3,24,26,27,25/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s1;;s7;s7;d2s8;;s4;s5;s6;s11;s12;s13;s14s16;s15;s17;s19;s20;s21s22;s3s9s10;s3;d6;s2;s4;s5;s7;s7;s8;s8;s9;s9;s11;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;s25;s27;/rC:;.5841,.8125,0;.5923,-.8064,0;-3.4778,-4.3479,0;-4.4778,-4.3531,0;-1,-.0051,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;-8.938,-12.1702,0;-2.9823,-3.4794,0;-4.9734,-5.2216,0;-1.4956,-.8737,0;-8.4424,-11.3016,0;-2.4867,-2.6108,0;-5.469,-6.0902,0;-1.9911,-1.7422,0;-7.9468,-10.433,0;-5.9645,-6.9588,0;-7.4513,-9.5645,0;-6.4601,-7.8273,0;-6.9557,-8.6959,0;1.5417,-.4924,0;.2883,-1.7591,0;-1.5044,.8584,0;.2704,1.762,0;-3.2256,-4.7797,0;-4.73,-3.9213,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;-8.5037,-12.4179,0;-9.3723,-11.9224,0;-9.1858,-12.6044,0;-3.4166,-3.2316,0;-2.548,-3.7272,0;-5.4077,-4.9738,0;-4.5391,-5.4694,0;-1.9298,-.6259,0;-1.0613,-1.1215,0;-8.8767,-11.0538,0;-8.0081,-11.5494,0;-2.921,-2.363,0;-2.0524,-2.8586,0;-5.0347,-6.338,0;-5.9033,-5.8424,0;-1.5568,-1.99,0;-2.4254,-1.4945,0;-8.3811,-10.1852,0;-7.5125,-10.6808,0;-5.5303,-7.2065,0;-6.3988,-6.711,0;-7.8855,-9.3167,0;-7.017,-9.8122,0;-6.0258,-8.0751,0;-6.8944,-7.5795,0;-7.39,-8.4481,0;-6.5214,-8.9437,0;.6248,-2.1289,0;-.2192,1.8635,0;
Duplicates	ChEBI189339_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189339_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189339_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189339_t1.sdf