CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6511_s0_p0_t0 (2869)

Formula C₂₂H₂₆N₂O₄

MW 382.46

InChIKey YKTXUUJZENEUGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.5169

PSA 63.33

MR 110.392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.07103

PM7_Total_Energy_ev -4605.23986

PM7_Electronic_Energy_ev -41643.10641

PM7_Dipole_Debye 2.34992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 364.7

PM7_COSMO_Volue_cubic_ang 449.17

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.312

PM7_Electronigativity_ev 4.312

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.3143320886233507

OPENEYE_Name methyl (1~{R},12~{S},13~{R},15~{S},17~{S},20~{R})-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.0^{1,9}.0^{2,7}.0^{13,15}.0^{17,20}]icosa-2(7),3,5,9-tetraene-10-carboxylate

SMILES c1cc(cc2c1C34C(=C(CC5(C3N(CC4)CC6C5O6)CC)C(=O)OC)N2)OC

Canonical_SMILES COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4C[C@H]1[C@@H]3O1)CC)C(=O)OC

InChI 1/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3

InChI_3D 1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1

AuxInfo 1/0/N:19,20,21,22,2,1,11,12,3,10,13,6,7,4,5,15,8,16,9,14,18,17,23,24,25,27,28,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s7;;s11;;;s13;s15;s4s8s11s14;s10s14s16;;;;s18s19;s5s8;s12s13s14;d9;s15s16;s6s20;s9s21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;3.3917,.9242,0;2.5827,.3364,0;4.3052,.5175,0;3.2872,1.9187,0;.4819,.5352,0;-.0181,1.4013,0;.5465,3.1389,0;1.5646,1.7377,0;1.3555,3.7267,0;2.2691,3.32,0;1.6691,.7431,0;2.3736,2.3255,0;4.5984,3.9419,0;-1.5,-2.5981,0;6.0278,.6985,0;3.7894,3.3541,0;2.4781,-.6581,0;.6511,2.1444,0;4.4098,-.4771,0;2.1646,4.3145,0;-.5,-2.5981,0;5.1143,1.1052,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.4081,2.4039,0;3.7859,1.8838,0;.6364,.0597,0;.0252,.3319,0;-.4226,1.1074,0;-.3526,1.7728,0;.0659,3.0011,0;.3273,3.5883,0;1.9976,1.4877,0;1.0617,4.1312,0;1.8646,3.0261,0;4.3045,4.3464,0;4.8923,3.5374,0;5.0029,4.2358,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.2312,1.1553,0;6.4846,.4951,0;5.8244,.2417,0;3.4955,3.7586,0;4.0833,2.9496,0;2.8497,-.9927,0;

Duplicates ChEBI6511_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6511_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6511_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6511_s0_p0_t0.sdf

Formula	C₂₂H₂₆N₂O₄
MW	382.46
InChIKey	YKTXUUJZENEUGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.5169
PSA	63.33
MR	110.392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.07103
PM7_Total_Energy_ev	-4605.23986
PM7_Electronic_Energy_ev	-41643.10641
PM7_Dipole_Debye	2.34992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	364.7
PM7_COSMO_Volue_cubic_ang	449.17
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.312
PM7_Electronigativity_ev	4.312
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.3143320886233507
OPENEYE_Name	methyl (1~{R},12~{S},13~{R},15~{S},17~{S},20~{R})-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.0^{1,9}.0^{2,7}.0^{13,15}.0^{17,20}]icosa-2(7),3,5,9-tetraene-10-carboxylate
SMILES	c1cc(cc2c1C34C(=C(CC5(C3N(CC4)CC6C5O6)CC)C(=O)OC)N2)OC
Canonical_SMILES	COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4C[C@H]1[C@@H]3O1)CC)C(=O)OC
InChI	1/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3
InChI_3D	1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1
AuxInfo	1/0/N:19,20,21,22,2,1,11,12,3,10,13,6,7,4,5,15,8,16,9,14,18,17,23,24,25,27,28,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s7;;s11;;;s13;s15;s4s8s11s14;s10s14s16;;;;s18s19;s5s8;s12s13s14;d9;s15s16;s6s20;s9s21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;3.3917,.9242,0;2.5827,.3364,0;4.3052,.5175,0;3.2872,1.9187,0;.4819,.5352,0;-.0181,1.4013,0;.5465,3.1389,0;1.5646,1.7377,0;1.3555,3.7267,0;2.2691,3.32,0;1.6691,.7431,0;2.3736,2.3255,0;4.5984,3.9419,0;-1.5,-2.5981,0;6.0278,.6985,0;3.7894,3.3541,0;2.4781,-.6581,0;.6511,2.1444,0;4.4098,-.4771,0;2.1646,4.3145,0;-.5,-2.5981,0;5.1143,1.1052,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.4081,2.4039,0;3.7859,1.8838,0;.6364,.0597,0;.0252,.3319,0;-.4226,1.1074,0;-.3526,1.7728,0;.0659,3.0011,0;.3273,3.5883,0;1.9976,1.4877,0;1.0617,4.1312,0;1.8646,3.0261,0;4.3045,4.3464,0;4.8923,3.5374,0;5.0029,4.2358,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.2312,1.1553,0;6.4846,.4951,0;5.8244,.2417,0;3.4955,3.7586,0;4.0833,2.9496,0;2.8497,-.9927,0;
Duplicates	ChEBI6511_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6511_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6511_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6511_s0_p0_t0.sdf