CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186733 (101230)

Formula C₂₃H₃₉NO₅

MW 409.56

InChIKey KUOWDMBZTRBDRI-RIICRPDENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 22

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 5.625

PSA 103.7

MR 118.272

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.91421

PM7_Total_Energy_ev -5016.27131

PM7_Electronic_Energy_ev -46002.60708

PM7_Dipole_Debye 3.73301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev 0.419

PM7_COSMO_Area_square_ang 435.58

PM7_COSMO_Volue_cubic_ang 575.75

PM7_Electron_Affinity_ev -0.419

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 10.142

PM7_Global_Hardness_ev 5.071

PM7_Global_Softness_ev 0.19719976336028397

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.26775

PM7_Electrophilicity_ev 2.1338102938276475

OPENEYE_Name (2~{S})-2-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]pentanedioic acid

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C23H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/f/h24,26,28H

InChI_3D 1S/C23H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b7-6-,10-9-/t20-/m0/s1

AuxInfo 1/1/N:8,14,19,15,10,3,1,9,2,4,11,16,20,22,21,17,12,18,13,23,5,6,7,24,25,26,28,27,29/E:(26,27)(28,29)/F:8,14,19,15,10,3,1,9,2,4,11,16,20,22,21,17,12,18,13,23,5,6,7,24,25,28,26,29,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s8;s10;s11;s12;s13;s14s15;s16;s17;s20s21;s7s18;s5s23;d5;d6;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;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;s24;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-6.134,12.6244,0;-6.866,9.8923,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;-5.634,11.7583,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-5.134,10.8923,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6,10.3923,0;-5.5,9.5263,0;-4,10.3923,0;-7.134,12.6244,0;-6.866,8.8923,0;-5.634,13.4904,0;-7.732,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;-6.067,11.5083,0;-5.201,12.0083,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.884,10.4593,0;-4.701,11.1423,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-6.25,10.8253,0;-5.75,9.0933,0;-5.884,13.9234,0;-8.1651,10.1423,0;

Duplicates ChEBI186733

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186733.sdf

Formula	C₂₃H₃₉NO₅
MW	409.56
InChIKey	KUOWDMBZTRBDRI-RIICRPDENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	22
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	5.625
PSA	103.7
MR	118.272
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.91421
PM7_Total_Energy_ev	-5016.27131
PM7_Electronic_Energy_ev	-46002.60708
PM7_Dipole_Debye	3.73301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	0.419
PM7_COSMO_Area_square_ang	435.58
PM7_COSMO_Volue_cubic_ang	575.75
PM7_Electron_Affinity_ev	-0.419
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	10.142
PM7_Global_Hardness_ev	5.071
PM7_Global_Softness_ev	0.19719976336028397
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.26775
PM7_Electrophilicity_ev	2.1338102938276475
OPENEYE_Name	(2~{S})-2-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]pentanedioic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C23H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/f/h24,26,28H
InChI_3D	1S/C23H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b7-6-,10-9-/t20-/m0/s1
AuxInfo	1/1/N:8,14,19,15,10,3,1,9,2,4,11,16,20,22,21,17,12,18,13,23,5,6,7,24,25,26,28,27,29/E:(26,27)(28,29)/F:8,14,19,15,10,3,1,9,2,4,11,16,20,22,21,17,12,18,13,23,5,6,7,24,25,28,26,29,27/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s8;s10;s11;s12;s13;s14s15;s16;s17;s20s21;s7s18;s5s23;d5;d6;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;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;s24;s28;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-6.134,12.6244,0;-6.866,9.8923,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;-5.634,11.7583,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-5.134,10.8923,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6,10.3923,0;-5.5,9.5263,0;-4,10.3923,0;-7.134,12.6244,0;-6.866,8.8923,0;-5.634,13.4904,0;-7.732,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;-6.067,11.5083,0;-5.201,12.0083,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.884,10.4593,0;-4.701,11.1423,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-6.25,10.8253,0;-5.75,9.0933,0;-5.884,13.9234,0;-8.1651,10.1423,0;
Duplicates	ChEBI186733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186733.sdf