CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107653 (8177)

Formula C₂₄H₁₇N₃O₃

MW 395.42

InChIKey RMAIIHHXXXAWEU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.507

PSA 90.88

MR 119.438

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.2632

PM7_Total_Energy_ev -4620.0408

PM7_Electronic_Energy_ev -38969.07882

PM7_Dipole_Debye 7.27818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.057

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 371.49

PM7_COSMO_Volue_cubic_ang 429.47

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 8.057

PM7_Energy_Gap_ev 6.701

PM7_Global_Hardness_ev 3.3505

PM7_Global_Softness_ev 0.29846291598268915

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.837625

PM7_Electrophilicity_ev 3.305647254141173

OPENEYE_Name 7-(hydroxymethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)CO)C(=O)NC4=O

Canonical_SMILES OCc1ccc2c(c1)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3

InChI 1/C24H17N3O3/c28-10-11-6-7-13-15(9-11)25-20-16(13)18-19(24(30)26-23(18)29)17-14-5-1-3-12-4-2-8-27(21(12)14)22(17)20/h1,3,5-7,9,25,28H,2,4,8,10H2,(H,26,29,30)/f/h26H

InChI_3D 1S/C24H17N3O3/c28-10-11-6-7-13-15(9-11)25-20-16(13)18-19(24(30)26-23(18)29)17-14-5-1-3-12-4-2-8-27(21(12)14)22(17)20/h1,3,5-7,9,25,28H,2,4,8,10H2,(H,26,29,30)

AuxInfo 1/1/N:1,22,4,21,2,5,3,23,6,24,14,13,8,7,15,10,9,12,11,17,16,18,20,19,25,27,26,30,29,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;s22;s14;s15s17;s16s18s23;s19s20;d19;d20;s24;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:;-.5,.866,0;-1.0827,6.4098,0;1,0,0;-.7737,7.3609,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1.5,.866,0;.2045,7.5688,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;-2.1361,2.6831,0;-2.3052,4.2923,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;.5135,8.5198,0;1.0646,5.0086,0;1.309,2.6831,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;.8225,9.4709,0;-.25,-.433,0;-1,.866,0;-1.5717,6.3059,0;1.25,-.433,0;-1.1082,7.7324,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4106,0;2.4132,3.0905,0;2.9698,2.7691,0;.038,8.6744,0;.989,8.3653,0;1.5619,4.9563,0;-3.3025,3.374,0;.488,9.8425,0;

Duplicates CHEMBL107653

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107653.sdf

Formula	C₂₄H₁₇N₃O₃
MW	395.42
InChIKey	RMAIIHHXXXAWEU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.507
PSA	90.88
MR	119.438
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.2632
PM7_Total_Energy_ev	-4620.0408
PM7_Electronic_Energy_ev	-38969.07882
PM7_Dipole_Debye	7.27818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.057
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	371.49
PM7_COSMO_Volue_cubic_ang	429.47
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	8.057
PM7_Energy_Gap_ev	6.701
PM7_Global_Hardness_ev	3.3505
PM7_Global_Softness_ev	0.29846291598268915
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.837625
PM7_Electrophilicity_ev	3.305647254141173
OPENEYE_Name	7-(hydroxymethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)CO)C(=O)NC4=O
Canonical_SMILES	OCc1ccc2c(c1)[nH]c1c2c2c(=O)[nH]c(=O)c2c2c1n1CCCc3c1c2ccc3
InChI	1/C24H17N3O3/c28-10-11-6-7-13-15(9-11)25-20-16(13)18-19(24(30)26-23(18)29)17-14-5-1-3-12-4-2-8-27(21(12)14)22(17)20/h1,3,5-7,9,25,28H,2,4,8,10H2,(H,26,29,30)/f/h26H
InChI_3D	1S/C24H17N3O3/c28-10-11-6-7-13-15(9-11)25-20-16(13)18-19(24(30)26-23(18)29)17-14-5-1-3-12-4-2-8-27(21(12)14)22(17)20/h1,3,5-7,9,25,28H,2,4,8,10H2,(H,26,29,30)
AuxInfo	1/1/N:1,22,4,21,2,5,3,23,6,24,14,13,8,7,15,10,9,12,11,17,16,18,20,19,25,27,26,30,29,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;s22;s14;s15s17;s16s18s23;s19s20;d19;d20;s24;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:;-.5,.866,0;-1.0827,6.4098,0;1,0,0;-.7737,7.3609,0;.8736,6.8256,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1.5,.866,0;.2045,7.5688,0;.5646,5.8746,0;1,1.732,0;.3955,4.2654,0;.5,3.2709,0;-2.1361,2.6831,0;-2.3052,4.2923,0;2.5,.866,0;3,1.732,0;2.5,2.5981,0;.5135,8.5198,0;1.0646,5.0086,0;1.309,2.6831,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;.8225,9.4709,0;-.25,-.433,0;-1,.866,0;-1.5717,6.3059,0;1.25,-.433,0;-1.1082,7.7324,0;1.3627,6.9296,0;2.9698,.695,0;2.4132,.3736,0;3.383,2.0534,0;3.383,1.4106,0;2.4132,3.0905,0;2.9698,2.7691,0;.038,8.6744,0;.989,8.3653,0;1.5619,4.9563,0;-3.3025,3.374,0;.488,9.8425,0;
Duplicates	CHEMBL107653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107653.sdf