CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193392_p7 (106736)

Formula C₂₁H₄₁NO₃

MW 355.56

InChIKey FDSLJAYOPNMZIY-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.1396

PSA 61.97

MR 111.654

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.46515

PM7_Total_Energy_ev -4206.23926

PM7_Electronic_Energy_ev -32280.70527

PM7_Dipole_Debye 10.43067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 469.31

PM7_COSMO_Volue_cubic_ang 502.53

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 2.3670029366978462

OPENEYE_Name (1~{R},2~{S},4~{R})-1-hexadecyl-4-hydroxy-pyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1CC(C[NH+]1CCCCCCCCCCCCCCCC)O)[O-]

Canonical_SMILES CCCCCCCCCCCCCCCC[N@@H+]1C[C@@H](C[C@H]1C(=O)O)O

InChI 1/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(23)17-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/f/h22H

InChI_3D 1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(23)17-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/p+1/t19-,20+/m1/s1

AuxInfo 1/1/N:6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,2,3,5,4,1,22,25,23,24/E:(24,25)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3s4s21;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;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;s25;s22;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-10.7341,13.9659,0;-10.0634,13.2243,0;-9.3926,12.4826,0;-8.7219,11.7409,0;-8.0511,10.9992,0;-7.3804,10.2575,0;-6.7097,9.5158,0;-6.0389,8.7741,0;-5.3682,8.0324,0;-4.6974,7.2907,0;-4.0267,6.549,0;-3.356,5.8073,0;-2.6852,5.0656,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-10.3633,14.3013,0;-11.1049,13.6306,0;-11.0695,14.3368,0;-10.4342,12.8889,0;-9.6925,13.5596,0;-9.7635,12.1472,0;-9.0218,12.8179,0;-9.0927,11.4055,0;-8.351,12.0762,0;-8.422,10.6638,0;-7.6803,11.3345,0;-7.7512,9.9221,0;-7.0096,10.5929,0;-7.0805,9.1804,0;-6.3388,9.8512,0;-6.4098,8.4387,0;-5.6681,9.1095,0;-5.739,7.697,0;-4.9973,8.3678,0;-4.3266,7.6261,0;-5.0683,6.9553,0;-3.6559,6.8844,0;-4.3975,6.2137,0;-2.9851,6.1427,0;-3.7268,5.472,0;-2.3144,5.401,0;-3.0561,4.7303,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.9729,3.9176,0;-1.7146,3.2469,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates ChEBI193392_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p7.sdf

Formula	C₂₁H₄₁NO₃
MW	355.56
InChIKey	FDSLJAYOPNMZIY-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.1396
PSA	61.97
MR	111.654
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.46515
PM7_Total_Energy_ev	-4206.23926
PM7_Electronic_Energy_ev	-32280.70527
PM7_Dipole_Debye	10.43067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	469.31
PM7_COSMO_Volue_cubic_ang	502.53
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	2.3670029366978462
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-hexadecyl-4-hydroxy-pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC(C[NH+]1CCCCCCCCCCCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC[N@@H+]1C[C@@H](C[C@H]1C(=O)O)O
InChI	1/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(23)17-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/f/h22H
InChI_3D	1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(23)17-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/p+1/t19-,20+/m1/s1
AuxInfo	1/1/N:6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,2,3,5,4,1,22,25,23,24/E:(24,25)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3s4s21;d1;s1;s5;s2;s2;s3;s3;s4;s5;s6;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;s25;s22;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-10.7341,13.9659,0;-10.0634,13.2243,0;-9.3926,12.4826,0;-8.7219,11.7409,0;-8.0511,10.9992,0;-7.3804,10.2575,0;-6.7097,9.5158,0;-6.0389,8.7741,0;-5.3682,8.0324,0;-4.6974,7.2907,0;-4.0267,6.549,0;-3.356,5.8073,0;-2.6852,5.0656,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-10.3633,14.3013,0;-11.1049,13.6306,0;-11.0695,14.3368,0;-10.4342,12.8889,0;-9.6925,13.5596,0;-9.7635,12.1472,0;-9.0218,12.8179,0;-9.0927,11.4055,0;-8.351,12.0762,0;-8.422,10.6638,0;-7.6803,11.3345,0;-7.7512,9.9221,0;-7.0096,10.5929,0;-7.0805,9.1804,0;-6.3388,9.8512,0;-6.4098,8.4387,0;-5.6681,9.1095,0;-5.739,7.697,0;-4.9973,8.3678,0;-4.3266,7.6261,0;-5.0683,6.9553,0;-3.6559,6.8844,0;-4.3975,6.2137,0;-2.9851,6.1427,0;-3.7268,5.472,0;-2.3144,5.401,0;-3.0561,4.7303,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.9729,3.9176,0;-1.7146,3.2469,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	ChEBI193392_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193392_p7.sdf