CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181315_s0 (96916)

Formula C₂₃H₂₉N₃O₄

MW 411.5

InChIKey KANZNGGFUBNDNY-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.0304

PSA 71.11

MR 124.317

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.22114

PM7_Total_Energy_ev -4953.13204

PM7_Electronic_Energy_ev -49214.29935

PM7_Dipole_Debye 3.13849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 377.64

PM7_COSMO_Volue_cubic_ang 502.35

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.3938931297709924

OPENEYE_Name (1~{R},2~{R},9~{S},14~{R})-9-(1,1-dimethylallyl)-14-isopropyl-2,11-dimethoxy-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10-tetraene-12,15-dione

SMILES c1ccc2c(c1)C3(C=C(C(=O)N4C3(N2OC)NC(=O)C4C(C)C)OC)C(C=C)(C)C

Canonical_SMILES COC1=C[C@@]2(c3ccccc3N([C@@]32N(C1=O)[C@H](C(C)C)C(=O)N3)OC)C(C=C)(C)C

InChI 1/C23H29N3O4/c1-8-21(4,5)22-13-17(29-6)20(28)25-18(14(2)3)19(27)24-23(22,25)26(30-7)16-12-10-9-11-15(16)22/h8-14,18H,1H2,2-7H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H29N3O4/c1-8-21(4,5)22-13-17(29-6)20(28)25-18(14(2)3)19(27)24-23(22,25)26(30-7)16-12-10-9-11-15(16)22/h8-14,18H,1H2,2-7H3,(H,24,27)/t18-,22-,23-/m1/s1

AuxInfo 1/1/N:11,16,17,18,19,20,21,12,1,2,3,4,7,22,5,6,8,13,10,9,23,14,15,24,26,25,28,27,29,30/E:(2,3)(4,5)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;d11;s10;s5s7;s14;;;;;;;s13s16s17;s12s14s18s19;s10s15;s6s15;s9s13s15;d9;d10;s8s20;s21s25;s1;s2;s3;s4;s7;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.2872,-.4862,0;4.2007,-.8929,0;4.3052,-1.8874,0;2.4135,-3.6776,0;3.4015,1.7968,0;3.0925,.8457,0;3.3917,-3.4697,0;2.4781,-1.0739,0;2.5827,-2.0685,0;5.1417,-4.4697,0;6.1417,-3.4697,0;1.9064,1.616,0;1.1362,.4299,0;5.9233,-.7118,0;.3542,-4.496,0;5.1417,-3.4697,0;2.1143,.6378,0;1.9135,-2.8116,0;1.6691,-2.4752,0;3.4962,-2.4752,0;5.2188,-2.2941,0;2.0068,-4.5912,0;5.0097,-.3051,0;1.3053,-4.187,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.2349,.0111,0;3.8905,1.9007,0;3.0669,2.1684,0;3.427,.4742,0;3.444,-3.967,0;5.6417,-4.4697,0;4.6417,-4.4697,0;5.1417,-4.9697,0;6.1417,-2.9697,0;6.1417,-3.9697,0;6.6417,-3.4697,0;1.4173,1.512,0;2.3955,1.7199,0;1.8024,2.105,0;1.2401,-.0592,0;1.0322,.919,0;.6471,.326,0;6.1266,-.2551,0;5.7199,-1.1686,0;6.38,-.9152,0;.5087,-4.9715,0;.1997,-4.0204,0;-.1213,-4.6505,0;5.1417,-2.9697,0;1.4163,-2.7593,0;

Duplicates ChEBI181315_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181315_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181315_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181315_s0.sdf

Formula	C₂₃H₂₉N₃O₄
MW	411.5
InChIKey	KANZNGGFUBNDNY-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.0304
PSA	71.11
MR	124.317
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.22114
PM7_Total_Energy_ev	-4953.13204
PM7_Electronic_Energy_ev	-49214.29935
PM7_Dipole_Debye	3.13849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	377.64
PM7_COSMO_Volue_cubic_ang	502.35
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.3938931297709924
OPENEYE_Name	(1~{R},2~{R},9~{S},14~{R})-9-(1,1-dimethylallyl)-14-isopropyl-2,11-dimethoxy-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES	c1ccc2c(c1)C3(C=C(C(=O)N4C3(N2OC)NC(=O)C4C(C)C)OC)C(C=C)(C)C
Canonical_SMILES	COC1=C[C@@]2(c3ccccc3N([C@@]32N(C1=O)[C@H](C(C)C)C(=O)N3)OC)C(C=C)(C)C
InChI	1/C23H29N3O4/c1-8-21(4,5)22-13-17(29-6)20(28)25-18(14(2)3)19(27)24-23(22,25)26(30-7)16-12-10-9-11-15(16)22/h8-14,18H,1H2,2-7H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H29N3O4/c1-8-21(4,5)22-13-17(29-6)20(28)25-18(14(2)3)19(27)24-23(22,25)26(30-7)16-12-10-9-11-15(16)22/h8-14,18H,1H2,2-7H3,(H,24,27)/t18-,22-,23-/m1/s1
AuxInfo	1/1/N:11,16,17,18,19,20,21,12,1,2,3,4,7,22,5,6,8,13,10,9,23,14,15,24,26,25,28,27,29,30/E:(2,3)(4,5)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;d11;s10;s5s7;s14;;;;;;;s13s16s17;s12s14s18s19;s10s15;s6s15;s9s13s15;d9;d10;s8s20;s21s25;s1;s2;s3;s4;s7;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.2872,-.4862,0;4.2007,-.8929,0;4.3052,-1.8874,0;2.4135,-3.6776,0;3.4015,1.7968,0;3.0925,.8457,0;3.3917,-3.4697,0;2.4781,-1.0739,0;2.5827,-2.0685,0;5.1417,-4.4697,0;6.1417,-3.4697,0;1.9064,1.616,0;1.1362,.4299,0;5.9233,-.7118,0;.3542,-4.496,0;5.1417,-3.4697,0;2.1143,.6378,0;1.9135,-2.8116,0;1.6691,-2.4752,0;3.4962,-2.4752,0;5.2188,-2.2941,0;2.0068,-4.5912,0;5.0097,-.3051,0;1.3053,-4.187,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.2349,.0111,0;3.8905,1.9007,0;3.0669,2.1684,0;3.427,.4742,0;3.444,-3.967,0;5.6417,-4.4697,0;4.6417,-4.4697,0;5.1417,-4.9697,0;6.1417,-2.9697,0;6.1417,-3.9697,0;6.6417,-3.4697,0;1.4173,1.512,0;2.3955,1.7199,0;1.8024,2.105,0;1.2401,-.0592,0;1.0322,.919,0;.6471,.326,0;6.1266,-.2551,0;5.7199,-1.1686,0;6.38,-.9152,0;.5087,-4.9715,0;.1997,-4.0204,0;-.1213,-4.6505,0;5.1417,-2.9697,0;1.4163,-2.7593,0;
Duplicates	ChEBI181315_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181315_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181315_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181315_s0.sdf