CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181521_p7 (97046)

Formula C₂₄H₂₂N₅O₄

MW 444.47

InChIKey YYLAARMDRFESOL-NOQCUEFYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 61

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.4543

PSA 108.97

MR 130.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.40713

PM7_Total_Energy_ev -5348.75746

PM7_Electronic_Energy_ev -52322.02206

PM7_Dipole_Debye 6.27132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.228

PM7_LUMO_Energy_ev -4.475

PM7_COSMO_Area_square_ang 378.49

PM7_COSMO_Volue_cubic_ang 488.6

PM7_Electron_Affinity_ev 4.475

PM7_Ionization_Energy_ev 12.228

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -8.3515

PM7_Electronigativity_ev 8.3515

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 8.996201760608797

OPENEYE_Name (1~{S},2~{S},3~{S},12~{S},14~{S},27~{R})-12-hydroxy-1,3-dimethyl-5,15,23,25-tetraza-2-azoniaheptacyclo[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(c6ccccc6N7C5[NH+]4C(C7=O)C)O)C

Canonical_SMILES O=C1N[C@]2(C)c3n([C@H]1C[C@]1([C@H]4[N@@H+]2[C@@H](C)C(=O)N4c2c1cccc2)O)c(=O)c1c(n3)cccc1

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)/p+1/fC24H22N5O4/h26,29H/q+1

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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;8.4219,-3.904,0;.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;6.6815,-3.5869,0;4.9361,-4.5333,0;8.3696,-3.4068,0;8.9192,-3.8517,0;8.4742,-4.4013,0;.8015,-3.7015,0;.4189,-2.7776,0;.1483,-3.4309,0;.7923,-3.9522,0;5.38,-6.3,0;5.5078,-3.5156,0;

Duplicates ChEBI181521_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p7.sdf

Formula	C₂₄H₂₂N₅O₄
MW	444.47
InChIKey	YYLAARMDRFESOL-NOQCUEFYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	61
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.4543
PSA	108.97
MR	130.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.40713
PM7_Total_Energy_ev	-5348.75746
PM7_Electronic_Energy_ev	-52322.02206
PM7_Dipole_Debye	6.27132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.228
PM7_LUMO_Energy_ev	-4.475
PM7_COSMO_Area_square_ang	378.49
PM7_COSMO_Volue_cubic_ang	488.6
PM7_Electron_Affinity_ev	4.475
PM7_Ionization_Energy_ev	12.228
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-8.3515
PM7_Electronigativity_ev	8.3515
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	8.996201760608797
OPENEYE_Name	(1~{S},2~{S},3~{S},12~{S},14~{S},27~{R})-12-hydroxy-1,3-dimethyl-5,15,23,25-tetraza-2-azoniaheptacyclo[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(c6ccccc6N7C5[NH+]4C(C7=O)C)O)C
Canonical_SMILES	O=C1N[C@]2(C)c3n([C@H]1C[C@]1([C@H]4[N@@H+]2[C@@H](C)C(=O)N4c2c1cccc2)O)c(=O)c1c(n3)cccc1
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)/p+1/fC24H22N5O4/h26,29H/q+1
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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;8.4219,-3.904,0;.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;6.6815,-3.5869,0;4.9361,-4.5333,0;8.3696,-3.4068,0;8.9192,-3.8517,0;8.4742,-4.4013,0;.8015,-3.7015,0;.4189,-2.7776,0;.1483,-3.4309,0;.7923,-3.9522,0;5.38,-6.3,0;5.5078,-3.5156,0;
Duplicates	ChEBI181521_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181521_p7.sdf