CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4948 (2075)

Formula C₁₉H₁₇N₃O

MW 303.36

InChIKey TXDUTHBFYKGSAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.3177

PSA 39.34

MR 97.6712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.87269

PM7_Total_Energy_ev -3416.22555

PM7_Electronic_Energy_ev -27126.61436

PM7_Dipole_Debye 5.80975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 307.62

PM7_COSMO_Volue_cubic_ang 355.76

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.281330512631837

OPENEYE_Name (1~{S})-21-methyl-3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

SMILES c1ccc2c(c1)c3c([nH]2)C4N(c5ccccc5C(=O)N4CC3)C

Canonical_SMILES O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C

InChI 1/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3

InChI_3D 1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,16,17,9,11,10,12,13,14,18,15,20,21,22,23/rA:40cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;s10;s11;s16;s14;;s12s14;s13s18s19;s15s17s18;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s19;s20;/rC:6.962,4.052,0;;6.0852,4.552,0;.0015,1.0118,0;6.9636,3.0468,0;.8744,-.505,0;5.2207,4.0461,0;.8722,1.5167,0;6.0956,2.5436,0;1.748,.005,0;5.2363,1.0363,0;5.2245,3.0461,0;1.747,1.0164,0;4.3617,1.536,0;2.6229,-.4976,0;5.2513,.0208,0;4.3756,-.4912,0;3.4916,1.0248,0;2.6068,3.2728,0;4.3495,2.5413,0;2.616,1.5228,0;3.496,.0101,0;2.6255,-1.4976,0;7.3941,4.3035,0;-.4332,-.2496,0;6.0824,5.052,0;-.4316,1.2617,0;7.397,2.7975,0;.8756,-1.005,0;4.7865,4.294,0;.8707,2.0167,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;3.4881,1.5248,0;2.1068,3.2701,0;3.1068,3.2754,0;2.6042,3.7728,0;3.915,2.7887,0;

Duplicates ChEBI4948

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4948.sdf

Formula	C₁₉H₁₇N₃O
MW	303.36
InChIKey	TXDUTHBFYKGSAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.3177
PSA	39.34
MR	97.6712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.87269
PM7_Total_Energy_ev	-3416.22555
PM7_Electronic_Energy_ev	-27126.61436
PM7_Dipole_Debye	5.80975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	307.62
PM7_COSMO_Volue_cubic_ang	355.76
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.281330512631837
OPENEYE_Name	(1~{S})-21-methyl-3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILES	c1ccc2c(c1)c3c([nH]2)C4N(c5ccccc5C(=O)N4CC3)C
Canonical_SMILES	O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C
InChI	1/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
InChI_3D	1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,16,17,9,11,10,12,13,14,18,15,20,21,22,23/rA:40cCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;s10;s11;s16;s14;;s12s14;s13s18s19;s15s17s18;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s19;s19;s20;/rC:6.962,4.052,0;;6.0852,4.552,0;.0015,1.0118,0;6.9636,3.0468,0;.8744,-.505,0;5.2207,4.0461,0;.8722,1.5167,0;6.0956,2.5436,0;1.748,.005,0;5.2363,1.0363,0;5.2245,3.0461,0;1.747,1.0164,0;4.3617,1.536,0;2.6229,-.4976,0;5.2513,.0208,0;4.3756,-.4912,0;3.4916,1.0248,0;2.6068,3.2728,0;4.3495,2.5413,0;2.616,1.5228,0;3.496,.0101,0;2.6255,-1.4976,0;7.3941,4.3035,0;-.4332,-.2496,0;6.0824,5.052,0;-.4316,1.2617,0;7.397,2.7975,0;.8756,-1.005,0;4.7865,4.294,0;.8707,2.0167,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;3.4881,1.5248,0;2.1068,3.2701,0;3.1068,3.2754,0;2.6042,3.7728,0;3.915,2.7887,0;
Duplicates	ChEBI4948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4948.sdf