CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192188 (105837)

Formula C₃₁H₆₃NO₃

MW 497.84

InChIKey BORMXTJNNOUFST-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 10.91

logP 9.0076

PSA 69.56

MR 156.456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.77984

PM7_Total_Energy_ev -5734.12772

PM7_Electronic_Energy_ev -60408.12764

PM7_Dipole_Debye 4.50801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev 1.513

PM7_COSMO_Area_square_ang 600.38

PM7_COSMO_Volue_cubic_ang 757.83

PM7_Electron_Affinity_ev -1.513

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 11.165

PM7_Global_Hardness_ev 5.5825

PM7_Global_Softness_ev 0.17913121361397225

PM7_Chemical_Potential_ev -4.0695

PM7_Electronigativity_ev 4.0695

PM7_Back_Donation_Energy_ev -1.395625

PM7_Electrophilicity_ev 1.4832808105687416

OPENEYE_Name ~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadecyl]tridecanamide

SMILES C(=O)(CCCCCCCCCCCC)NC(CO)C(CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCCCCCCC)CO)O

InChI 1/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/f/h32H

InChI_3D 1S/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/t29-,30+/m0/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,16,25,13,26,10,27,7,28,4,29,30,31,1,32,34,35,33/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;;s29;s28s30;s1s30;d1;s29;s31;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;/rC:;-6,-10.3923,0;-13.8564,9.732,0;-.5,-.866,0;-5.5,-9.5263,0;-12.9904,9.232,0;-1,-1.7321,0;-5,-8.6603,0;-12.1244,8.732,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-11.2583,8.232,0;-2,-3.4641,0;-4,-6.9282,0;-10.3923,7.732,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-9.5263,7.232,0;-3,-5.1962,0;-8.6603,6.732,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.2763,7.6651,0;-9.7763,6.799,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;-.616,3.5311,0;

Duplicates ChEBI192188

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192188.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192188.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192188.sdf

Formula	C₃₁H₆₃NO₃
MW	497.84
InChIKey	BORMXTJNNOUFST-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	10.91
logP	9.0076
PSA	69.56
MR	156.456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.77984
PM7_Total_Energy_ev	-5734.12772
PM7_Electronic_Energy_ev	-60408.12764
PM7_Dipole_Debye	4.50801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	1.513
PM7_COSMO_Area_square_ang	600.38
PM7_COSMO_Volue_cubic_ang	757.83
PM7_Electron_Affinity_ev	-1.513
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	11.165
PM7_Global_Hardness_ev	5.5825
PM7_Global_Softness_ev	0.17913121361397225
PM7_Chemical_Potential_ev	-4.0695
PM7_Electronigativity_ev	4.0695
PM7_Back_Donation_Energy_ev	-1.395625
PM7_Electrophilicity_ev	1.4832808105687416
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadecyl]tridecanamide
SMILES	C(=O)(CCCCCCCCCCCC)NC(CO)C(CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCCCCCCC)CO)O
InChI	1/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/f/h32H
InChI_3D	1S/C31H63NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(34)29(28-33)32-31(35)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,32,35)/t29-,30+/m0/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,16,25,13,26,10,27,7,28,4,29,30,31,1,32,34,35,33/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;;s29;s28s30;s1s30;d1;s29;s31;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;/rC:;-6,-10.3923,0;-13.8564,9.732,0;-.5,-.866,0;-5.5,-9.5263,0;-12.9904,9.232,0;-1,-1.7321,0;-5,-8.6603,0;-12.1244,8.732,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-11.2583,8.232,0;-2,-3.4641,0;-4,-6.9282,0;-10.3923,7.732,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-9.5263,7.232,0;-3,-5.1962,0;-8.6603,6.732,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.2763,7.6651,0;-9.7763,6.799,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;-.616,3.5311,0;
Duplicates	ChEBI192188
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192188.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192188.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192188.sdf