CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181426_m2_p7 (96977)

Formula C₂₃H₂₈N₂O₄

MW 396.49

InChIKey DCFIJZOUZZCQOO-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 2.684

PSA 80.07

MR 113.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.31515

PM7_Total_Energy_ev -4755.57738

PM7_Electronic_Energy_ev -44273.92324

PM7_Dipole_Debye 18.07088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.752

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 369.76

PM7_COSMO_Volue_cubic_ang 502.78

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 7.752

PM7_Energy_Gap_ev 7.036

PM7_Global_Hardness_ev 3.518

PM7_Global_Softness_ev 0.28425241614553726

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -0.8795

PM7_Electrophilicity_ev 2.5478618533257533

OPENEYE_Name (2~{S})-6-(dimethylammonio)-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)hexanoate

SMILES c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(C(=O)[O-])CCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C

InChI 1/C23H28N2O4/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27)/f/h24-25H

InChI_3D 1S/C23H28N2O4/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27)/p+1/t21-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,19,20,5,6,7,8,21,22,18,9,10,11,12,15,23,13,14,24,25,26,28,27,29/E:(1,2)(3,4)(5,6)(9,10)(11,12)(16,17)(18,19)(26,27)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11s12;;;s15;;s19;s19;s20;s13s21;s14s23;s16s17s22;d13;d14;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.8377,5.3703,0;2.328,3.5122,0;2.4666,1.122,0;2.0207,9.0714,0;.8331,9.8393,0;1.796,1.8638,0;1.6724,5.9284,0;1.4626,6.9061,0;1.8823,4.9506,0;1.2528,7.8839,0;2.86,5.1605,0;3.0698,4.1827,0;1.0429,8.8616,0;4.5083,4.6285,0;1.3763,3.8193,0;4.1449,6.322,0;2.5378,2.5344,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;2.1256,8.5826,0;1.9157,9.5603,0;2.5095,9.1763,0;.3442,9.7344,0;1.322,9.9443,0;.7282,10.3282,0;1.4251,1.5285,0;1.4607,2.2347,0;2.1613,6.0333,0;1.1836,5.8235,0;1.9515,7.011,0;.9737,6.8012,0;1.9872,4.4618,0;1.3934,4.8457,0;1.7416,7.9888,0;.7639,7.7789,0;2.7551,5.6494,0;3.5457,4.0292,0;.5541,8.7567,0;

Duplicates ChEBI181426_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p7.sdf

Formula	C₂₃H₂₈N₂O₄
MW	396.49
InChIKey	DCFIJZOUZZCQOO-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	2.684
PSA	80.07
MR	113.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.31515
PM7_Total_Energy_ev	-4755.57738
PM7_Electronic_Energy_ev	-44273.92324
PM7_Dipole_Debye	18.07088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.752
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	369.76
PM7_COSMO_Volue_cubic_ang	502.78
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	7.752
PM7_Energy_Gap_ev	7.036
PM7_Global_Hardness_ev	3.518
PM7_Global_Softness_ev	0.28425241614553726
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-0.8795
PM7_Electrophilicity_ev	2.5478618533257533
OPENEYE_Name	(2~{S})-6-(dimethylammonio)-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILES	c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(C(=O)[O-])CCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
InChI	1/C23H28N2O4/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27)/f/h24-25H
InChI_3D	1S/C23H28N2O4/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27)/p+1/t21-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,19,20,5,6,7,8,21,22,18,9,10,11,12,15,23,13,14,24,25,26,28,27,29/E:(1,2)(3,4)(5,6)(9,10)(11,12)(16,17)(18,19)(26,27)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11s12;;;s15;;s19;s19;s20;s13s21;s14s23;s16s17s22;d13;d14;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.8377,5.3703,0;2.328,3.5122,0;2.4666,1.122,0;2.0207,9.0714,0;.8331,9.8393,0;1.796,1.8638,0;1.6724,5.9284,0;1.4626,6.9061,0;1.8823,4.9506,0;1.2528,7.8839,0;2.86,5.1605,0;3.0698,4.1827,0;1.0429,8.8616,0;4.5083,4.6285,0;1.3763,3.8193,0;4.1449,6.322,0;2.5378,2.5344,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;2.8009,1.4938,0;2.1256,8.5826,0;1.9157,9.5603,0;2.5095,9.1763,0;.3442,9.7344,0;1.322,9.9443,0;.7282,10.3282,0;1.4251,1.5285,0;1.4607,2.2347,0;2.1613,6.0333,0;1.1836,5.8235,0;1.9515,7.011,0;.9737,6.8012,0;1.9872,4.4618,0;1.3934,4.8457,0;1.7416,7.9888,0;.7639,7.7789,0;2.7551,5.6494,0;3.5457,4.0292,0;.5541,8.7567,0;
Duplicates	ChEBI181426_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181426_m2_p7.sdf