CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103229_s0_p0_t0 (3334)

Formula C₂₃H₂₈N₆O₂

MW 420.51

InChIKey KKTVXTKJKYRMBP-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.9535

PSA 80.28

MR 135.987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.28107

PM7_Total_Energy_ev -4910.27814

PM7_Electronic_Energy_ev -44526.13832

PM7_Dipole_Debye 4.6254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 433.37

PM7_COSMO_Volue_cubic_ang 508.1

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.651824331145886

OPENEYE_Name 1-[(3~{S})-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3~{H}-1,4-benzodiazepin-3-yl]-3-(m-tolyl)urea

SMILES c1ccc2c(c1)C(=NC(C(=O)N2C)NC(=O)Nc3cccc(c3)C)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C1=N[C@H](NC(=O)Nc2cccc(c2)C)C(=O)N(c2c1cccc2)C

InChI 1/C23H28N6O2/c1-16-7-6-8-17(15-16)24-23(31)26-20-22(30)28(3)19-10-5-4-9-18(19)21(25-20)29-13-11-27(2)12-14-29/h4-10,15,20H,11-14H2,1-3H3,(H2,24,26,31)/f/h24,26H

InChI_3D 1S/C23H28N6O2/c1-16-7-6-8-17(15-16)24-23(31)26-20-22(30)28(3)19-10-5-4-9-18(19)21(25-20)29-13-11-27(2)12-14-29/h4-10,15,20H,11-14H2,1-3H3,(H2,24,26,31)/t20-/m1/s1

AuxInfo 1/1/N:21,23,22,1,2,3,5,7,4,6,18,19,16,17,8,10,12,9,11,20,13,14,15,28,24,29,27,25,26,30,31/E:(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;s10;;;d13s20;s11s14s22;s13s16s17;s18s19s23;s12s15;s15s20;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:;-.2322,.9784,0;9.0146,3.9464,0;.9648,-.2906,0;9.3874,3.0185,0;.5003,1.6662,0;8.019,4.0853,0;7.7793,2.367,0;1.6906,.4013,0;8.7748,2.2281,0;1.4584,1.3796,0;7.3963,3.2963,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.4943,-2.2622,0;1.7596,-2.2813,0;3.5054,-3.2673,0;1.7707,-3.2864,0;3.7246,1.4039,0;9.1517,1.3018,0;1.6379,3.0716,0;2.6629,-5.5342,0;3.5069,.4226,0;2.0794,2.1743,0;2.6215,-1.7742,0;2.6436,-3.7843,0;6.4059,3.4345,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;-.3639,-.3429,0;-.711,1.1223,0;9.3226,4.3403,0;1.081,-.7769,0;9.8826,2.9494,0;.3855,2.1528,0;7.8326,4.5493,0;7.473,1.9717,0;3.6593,-1.7902,0;3.9877,-2.3432,0;1.2681,-2.3731,0;1.5843,-1.8131,0;3.9966,-3.1741,0;3.6833,-3.7345,0;1.603,-3.7574,0;1.2775,-3.204,0;4.1769,1.1908,0;8.6886,1.1134,0;9.6148,1.4902,0;9.3401,.8387,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;6.2181,3.8979,0;4.6128,3.2474,0;

Duplicates CHEMBL103229_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103229_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103229_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103229_s0_p0_t0.sdf

Formula	C₂₃H₂₈N₆O₂
MW	420.51
InChIKey	KKTVXTKJKYRMBP-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.9535
PSA	80.28
MR	135.987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.28107
PM7_Total_Energy_ev	-4910.27814
PM7_Electronic_Energy_ev	-44526.13832
PM7_Dipole_Debye	4.6254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	433.37
PM7_COSMO_Volue_cubic_ang	508.1
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.651824331145886
OPENEYE_Name	1-[(3~{S})-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3~{H}-1,4-benzodiazepin-3-yl]-3-(m-tolyl)urea
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2C)NC(=O)Nc3cccc(c3)C)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C1=N[C@H](NC(=O)Nc2cccc(c2)C)C(=O)N(c2c1cccc2)C
InChI	1/C23H28N6O2/c1-16-7-6-8-17(15-16)24-23(31)26-20-22(30)28(3)19-10-5-4-9-18(19)21(25-20)29-13-11-27(2)12-14-29/h4-10,15,20H,11-14H2,1-3H3,(H2,24,26,31)/f/h24,26H
InChI_3D	1S/C23H28N6O2/c1-16-7-6-8-17(15-16)24-23(31)26-20-22(30)28(3)19-10-5-4-9-18(19)21(25-20)29-13-11-27(2)12-14-29/h4-10,15,20H,11-14H2,1-3H3,(H2,24,26,31)/t20-/m1/s1
AuxInfo	1/1/N:21,23,22,1,2,3,5,7,4,6,18,19,16,17,8,10,12,9,11,20,13,14,15,28,24,29,27,25,26,30,31/E:(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;s10;;;d13s20;s11s14s22;s13s16s17;s18s19s23;s12s15;s15s20;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:;-.2322,.9784,0;9.0146,3.9464,0;.9648,-.2906,0;9.3874,3.0185,0;.5003,1.6662,0;8.019,4.0853,0;7.7793,2.367,0;1.6906,.4013,0;8.7748,2.2281,0;1.4584,1.3796,0;7.3963,3.2963,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.4943,-2.2622,0;1.7596,-2.2813,0;3.5054,-3.2673,0;1.7707,-3.2864,0;3.7246,1.4039,0;9.1517,1.3018,0;1.6379,3.0716,0;2.6629,-5.5342,0;3.5069,.4226,0;2.0794,2.1743,0;2.6215,-1.7742,0;2.6436,-3.7843,0;6.4059,3.4345,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;-.3639,-.3429,0;-.711,1.1223,0;9.3226,4.3403,0;1.081,-.7769,0;9.8826,2.9494,0;.3855,2.1528,0;7.8326,4.5493,0;7.473,1.9717,0;3.6593,-1.7902,0;3.9877,-2.3432,0;1.2681,-2.3731,0;1.5843,-1.8131,0;3.9966,-3.1741,0;3.6833,-3.7345,0;1.603,-3.7574,0;1.2775,-3.204,0;4.1769,1.1908,0;8.6886,1.1134,0;9.6148,1.4902,0;9.3401,.8387,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;6.2181,3.8979,0;4.6128,3.2474,0;
Duplicates	CHEMBL103229_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103229_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103229_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103229_s0_p0_t0.sdf