CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192263 (105899)

Formula C₂₄H₃₀N₂O₆

MW 442.51

InChIKey CAUHWGTUUBORAX-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.9586

PSA 103.82

MR 119.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.3931

PM7_Total_Energy_ev -5497.31874

PM7_Electronic_Energy_ev -51315.24701

PM7_Dipole_Debye 5.91133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 439.44

PM7_COSMO_Volue_cubic_ang 546

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 3.084320019723866

OPENEYE_Name [(1~{S},2~{S})-1-methyl-2-(o-tolyl)propyl] (2~{S})-2-[(4-methoxy-3-propanoyloxy-pyridine-2-carbonyl)amino]propanoate

SMILES c1ccc(c(c1)C)C(C)C(C)OC(=O)C(C)NC(=O)c2c(c(ccn2)OC)OC(=O)CC

Canonical_SMILES CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@H](C(=O)O[C@H]([C@H](c1ccccc1C)C)C)C

InChI 1/C24H30N2O6/c1-7-20(27)32-22-19(30-6)12-13-25-21(22)23(28)26-16(4)24(29)31-17(5)15(3)18-11-9-8-10-14(18)2/h8-13,15-17H,7H2,1-6H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H30N2O6/c1-7-20(27)32-22-19(30-6)12-13-25-21(22)23(28)26-16(4)24(29)31-17(5)15(3)18-11-9-8-10-14(18)2/h8-13,15-17H,7H2,1-6H3,(H,26,28)/t15-,16+,17+/m1/s1

AuxInfo 1/1/N:16,15,17,18,19,20,21,1,2,3,4,5,6,7,22,23,24,8,9,13,11,10,12,14,25,26,28,27,29,31,32,30/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s11;;;s7;;;;;;s13s16;s8s17;s14s18;s19s22;s6d11;s12s23;d12;d13;d14;s10s13;s9s20;s14s24;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s26;/rC:-1.4769,8.3733,0;-.4769,8.3733,0;-1.982,7.5102,0;.0232,7.5012,0;-.8675,.4975,0;-.8675,1.5027,0;-1.4819,6.6382,0;-.4768,6.6293,0;;.8675,.4975,0;.8675,1.5027,0;2.3856,2.3732,0;2.5995,.495,0;2.7586,4.7382,0;-2.3659,5.1278,0;4.3301,-.5075,0;-.4738,4.6137,0;3.7535,3.0032,0;2.1287,6.1061,0;.866,-1.5,0;3.4648,-.0063,0;.3937,5.1112,0;3.2561,3.8707,0;1.2612,5.6086,0;0,2.0104,0;2.3886,3.3732,0;3.2502,1.8707,0;2.601,1.495,0;3.2612,5.6027,0;1.7328,-.0038,0;0,-1,0;1.7586,4.7411,0;-1.7256,8.807,0;-.2262,8.8059,0;-2.482,7.5124,0;.5232,7.5012,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.9343,4.8753,0;-2.6184,4.6963,0;-2.7974,5.3804,0;4.0795,-.9402,0;4.5808,-.0749,0;4.7628,-.7582,0;-.2251,4.18,0;-.7225,5.0475,0;-.9076,4.365,0;3.3198,2.7544,0;4.1873,3.2519,0;4.0022,2.5694,0;2.3774,5.6723,0;2.5624,6.3548,0;1.88,6.5398,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;3.7155,.4264,0;3.2142,-.4389,0;.6424,4.6774,0;3.6898,4.1194,0;1.0125,6.0424,0;1.9563,3.6245,0;

Duplicates ChEBI192263

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192263.sdf

Formula	C₂₄H₃₀N₂O₆
MW	442.51
InChIKey	CAUHWGTUUBORAX-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.9586
PSA	103.82
MR	119.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.3931
PM7_Total_Energy_ev	-5497.31874
PM7_Electronic_Energy_ev	-51315.24701
PM7_Dipole_Debye	5.91133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	439.44
PM7_COSMO_Volue_cubic_ang	546
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	3.084320019723866
OPENEYE_Name	[(1~{S},2~{S})-1-methyl-2-(o-tolyl)propyl] (2~{S})-2-[(4-methoxy-3-propanoyloxy-pyridine-2-carbonyl)amino]propanoate
SMILES	c1ccc(c(c1)C)C(C)C(C)OC(=O)C(C)NC(=O)c2c(c(ccn2)OC)OC(=O)CC
Canonical_SMILES	CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@H](C(=O)O[C@H]([C@H](c1ccccc1C)C)C)C
InChI	1/C24H30N2O6/c1-7-20(27)32-22-19(30-6)12-13-25-21(22)23(28)26-16(4)24(29)31-17(5)15(3)18-11-9-8-10-14(18)2/h8-13,15-17H,7H2,1-6H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H30N2O6/c1-7-20(27)32-22-19(30-6)12-13-25-21(22)23(28)26-16(4)24(29)31-17(5)15(3)18-11-9-8-10-14(18)2/h8-13,15-17H,7H2,1-6H3,(H,26,28)/t15-,16+,17+/m1/s1
AuxInfo	1/1/N:16,15,17,18,19,20,21,1,2,3,4,5,6,7,22,23,24,8,9,13,11,10,12,14,25,26,28,27,29,31,32,30/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s11;;;s7;;;;;;s13s16;s8s17;s14s18;s19s22;s6d11;s12s23;d12;d13;d14;s10s13;s9s20;s14s24;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s26;/rC:-1.4769,8.3733,0;-.4769,8.3733,0;-1.982,7.5102,0;.0232,7.5012,0;-.8675,.4975,0;-.8675,1.5027,0;-1.4819,6.6382,0;-.4768,6.6293,0;;.8675,.4975,0;.8675,1.5027,0;2.3856,2.3732,0;2.5995,.495,0;2.7586,4.7382,0;-2.3659,5.1278,0;4.3301,-.5075,0;-.4738,4.6137,0;3.7535,3.0032,0;2.1287,6.1061,0;.866,-1.5,0;3.4648,-.0063,0;.3937,5.1112,0;3.2561,3.8707,0;1.2612,5.6086,0;0,2.0104,0;2.3886,3.3732,0;3.2502,1.8707,0;2.601,1.495,0;3.2612,5.6027,0;1.7328,-.0038,0;0,-1,0;1.7586,4.7411,0;-1.7256,8.807,0;-.2262,8.8059,0;-2.482,7.5124,0;.5232,7.5012,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.9343,4.8753,0;-2.6184,4.6963,0;-2.7974,5.3804,0;4.0795,-.9402,0;4.5808,-.0749,0;4.7628,-.7582,0;-.2251,4.18,0;-.7225,5.0475,0;-.9076,4.365,0;3.3198,2.7544,0;4.1873,3.2519,0;4.0022,2.5694,0;2.3774,5.6723,0;2.5624,6.3548,0;1.88,6.5398,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;3.7155,.4264,0;3.2142,-.4389,0;.6424,4.6774,0;3.6898,4.1194,0;1.0125,6.0424,0;1.9563,3.6245,0;
Duplicates	ChEBI192263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192263.sdf