CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181521_p0 (97045)

Formula C₂₄H₂₁N₅O₄

MW 443.46

InChIKey YYLAARMDRFESOL-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 60

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.2401

PSA 107.77

MR 129.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.33158

PM7_Total_Energy_ev -5342.06971

PM7_Electronic_Energy_ev -51686.61998

PM7_Dipole_Debye 4.25004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 379.24

PM7_COSMO_Volue_cubic_ang 486.37

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.0654672824045086

OPENEYE_Name (1~{S},2~{S},3~{S},12~{S},14~{S},27~{S})-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.1^{2,5}.0^{6,11}.0^{15,24}.0^{17,22}.0^{12,27}]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

SMILES c1ccc2c(c1)c(=O)n3c(n2)C4(NC(=O)C3CC5(c6ccccc6N7C5N4C(C7=O)C)O)C

Canonical_SMILES O=C1N2c3ccccc3[C@@]3([C@H]2N([C@H]1C)[C@]1(C)NC(=O)[C@H](C3)n2c1nc1ccccc1c2=O)O

InChI 1/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17-,22+,23-,24-/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,7,8,17,19,9,10,11,12,18,15,16,13,14,20,22,21,25,26,28,27,29,31,32,30,33/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;;;s15s17;s16;;s10s17s20;s14;s19;s22;s11d14;s15s22;s12s16s20;s13s14s18;s19s20s22;d13;d15;d16;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s26;s33;/rC:;4.4411,-8.0967,0;-.5,-.866,0;5.4356,-8.2012,0;1,0,0;4.0343,-7.1831,0;0,-1.7321,0;6.0234,-7.3922,0;1.5,-.866,0;4.6221,-6.3741,0;1,-1.7321,0;5.6166,-6.4786,0;2.5,-.866,0;2.5,-2.5981,0;1.9824,-4.5299,0;6.8894,-5.0651,0;3.4483,-5.1371,0;2.9483,-4.2711,0;6.6815,-4.0869,0;5.2802,-4.896,0;4.4142,-5.396,0;1.5341,-2.8569,0;6.6815,-2.3369,0;.6102,-3.2396,0;1.5,-2.5981,0;1.2753,-3.8228,0;6.0234,-5.5651,0;3,-1.7321,0;5.687,-3.9824,0;3,0,0;1.7235,-5.4959,0;7.803,-5.4718,0;5.3278,-5.8027,0;-.25,.433,0;4.1472,-8.5012,0;-1,-.866,0;5.639,-8.658,0;1.25,.433,0;3.5371,-7.1309,0;-.25,-2.1651,0;6.5206,-7.4444,0;3.4483,-5.6371,0;2.9653,-5.2665,0;3.444,-4.2058,0;7.1788,-4.0347,0;4.9361,-4.5333,0;6.1815,-2.3369,0;6.6815,-1.8369,0;7.1815,-2.3369,0;.8015,-3.7015,0;.4189,-2.7776,0;.1483,-3.4309,0;.7923,-3.9522,0;5.38,-6.3,0;

Duplicates ChEBI181521_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p0.sdf

Formula	C₂₄H₂₁N₅O₄
MW	443.46
InChIKey	YYLAARMDRFESOL-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	60
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.2401
PSA	107.77
MR	129.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.33158
PM7_Total_Energy_ev	-5342.06971
PM7_Electronic_Energy_ev	-51686.61998
PM7_Dipole_Debye	4.25004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	379.24
PM7_COSMO_Volue_cubic_ang	486.37
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.0654672824045086
OPENEYE_Name	(1~{S},2~{S},3~{S},12~{S},14~{S},27~{S})-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.1^{2,5}.0^{6,11}.0^{15,24}.0^{17,22}.0^{12,27}]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
SMILES	c1ccc2c(c1)c(=O)n3c(n2)C4(NC(=O)C3CC5(c6ccccc6N7C5N4C(C7=O)C)O)C
Canonical_SMILES	O=C1N2c3ccccc3[C@@]3([C@H]2N([C@H]1C)[C@]1(C)NC(=O)[C@H](C3)n2c1nc1ccccc1c2=O)O
InChI	1/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17-,22+,23-,24-/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,7,8,17,19,9,10,11,12,18,15,16,13,14,20,22,21,25,26,28,27,29,31,32,30,33/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;;;s15s17;s16;;s10s17s20;s14;s19;s22;s11d14;s15s22;s12s16s20;s13s14s18;s19s20s22;d13;d15;d16;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s26;s33;/rC:;4.4411,-8.0967,0;-.5,-.866,0;5.4356,-8.2012,0;1,0,0;4.0343,-7.1831,0;0,-1.7321,0;6.0234,-7.3922,0;1.5,-.866,0;4.6221,-6.3741,0;1,-1.7321,0;5.6166,-6.4786,0;2.5,-.866,0;2.5,-2.5981,0;1.9824,-4.5299,0;6.8894,-5.0651,0;3.4483,-5.1371,0;2.9483,-4.2711,0;6.6815,-4.0869,0;5.2802,-4.896,0;4.4142,-5.396,0;1.5341,-2.8569,0;6.6815,-2.3369,0;.6102,-3.2396,0;1.5,-2.5981,0;1.2753,-3.8228,0;6.0234,-5.5651,0;3,-1.7321,0;5.687,-3.9824,0;3,0,0;1.7235,-5.4959,0;7.803,-5.4718,0;5.3278,-5.8027,0;-.25,.433,0;4.1472,-8.5012,0;-1,-.866,0;5.639,-8.658,0;1.25,.433,0;3.5371,-7.1309,0;-.25,-2.1651,0;6.5206,-7.4444,0;3.4483,-5.6371,0;2.9653,-5.2665,0;3.444,-4.2058,0;7.1788,-4.0347,0;4.9361,-4.5333,0;6.1815,-2.3369,0;6.6815,-1.8369,0;7.1815,-2.3369,0;.8015,-3.7015,0;.4189,-2.7776,0;.1483,-3.4309,0;.7923,-3.9522,0;5.38,-6.3,0;
Duplicates	ChEBI181521_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p0.sdf