CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102537_s0_p0_t0 (2681)

Formula C₂₂H₂₆N₆O₂

MW 406.49

InChIKey HMHLSSRHOIJRNX-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.0022

PSA 89.07

MR 131.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.78092

PM7_Total_Energy_ev -4760.50859

PM7_Electronic_Energy_ev -41720.77421

PM7_Dipole_Debye 4.41313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 422.4

PM7_COSMO_Volue_cubic_ang 484.61

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.6933520395236887

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

SMILES c1ccc2c(c1)C(=NC(C(=O)N2C)NC(=O)Nc3cccc(c3)C)N4CCNCC4

Canonical_SMILES Cc1cccc(c1)NC(=O)N[C@H]1N=C(N2CCNCC2)c2c(N(C1=O)C)cccc2

InChI 1/C22H26N6O2/c1-15-6-5-7-16(14-15)24-22(30)26-19-21(29)27(2)18-9-4-3-8-17(18)20(25-19)28-12-10-23-11-13-28/h3-9,14,19,23H,10-13H2,1-2H3,(H2,24,26,30)/f/h24,26H

InChI_3D 1S/C22H26N6O2/c1-15-6-5-7-16(14-15)24-22(30)26-19-21(29)27(2)18-9-4-3-8-17(18)20(25-19)28-12-10-23-11-13-28/h3-9,14,19,23H,10-13H2,1-2H3,(H2,24,26,30)/t19-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,5,7,4,6,16,17,18,19,8,10,12,9,11,20,13,14,15,24,27,23,28,25,26,29,30/E:(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;s10;;d13s20;s16s17;s11s14s22;s13s18s19;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;s24;s27;s28;/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;1.7708,-3.2963,0;3.5055,-3.2771,0;1.7597,-2.2912,0;3.4944,-2.2721,0;3.7246,1.4039,0;9.1517,1.3018,0;1.6379,3.0716,0;3.5069,.4226,0;2.6436,-3.7843,0;2.0794,2.1743,0;2.6215,-1.7742,0;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;1.6058,-3.7683,0;1.2774,-3.2153,0;3.997,-3.1854,0;3.6808,-3.7454,0;1.2685,-2.3844,0;1.5817,-1.824,0;3.662,-1.8011,0;3.9876,-2.3545,0;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;2.6491,-4.2842,0;6.2181,3.8979,0;4.6128,3.2474,0;

Duplicates CHEMBL102537_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102537_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102537_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102537_s0_p0_t0.sdf

Formula	C₂₂H₂₆N₆O₂
MW	406.49
InChIKey	HMHLSSRHOIJRNX-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.0022
PSA	89.07
MR	131.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.78092
PM7_Total_Energy_ev	-4760.50859
PM7_Electronic_Energy_ev	-41720.77421
PM7_Dipole_Debye	4.41313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	422.4
PM7_COSMO_Volue_cubic_ang	484.61
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.6933520395236887
OPENEYE_Name	1-[(3~{S})-1-methyl-2-oxo-5-piperazin-1-yl-3~{H}-1,4-benzodiazepin-3-yl]-3-(m-tolyl)urea
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2C)NC(=O)Nc3cccc(c3)C)N4CCNCC4
Canonical_SMILES	Cc1cccc(c1)NC(=O)N[C@H]1N=C(N2CCNCC2)c2c(N(C1=O)C)cccc2
InChI	1/C22H26N6O2/c1-15-6-5-7-16(14-15)24-22(30)26-19-21(29)27(2)18-9-4-3-8-17(18)20(25-19)28-12-10-23-11-13-28/h3-9,14,19,23H,10-13H2,1-2H3,(H2,24,26,30)/f/h24,26H
InChI_3D	1S/C22H26N6O2/c1-15-6-5-7-16(14-15)24-22(30)26-19-21(29)27(2)18-9-4-3-8-17(18)20(25-19)28-12-10-23-11-13-28/h3-9,14,19,23H,10-13H2,1-2H3,(H2,24,26,30)/t19-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,5,7,4,6,16,17,18,19,8,10,12,9,11,20,13,14,15,24,27,23,28,25,26,29,30/E:(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;s10;;d13s20;s16s17;s11s14s22;s13s18s19;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;s24;s27;s28;/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;1.7708,-3.2963,0;3.5055,-3.2771,0;1.7597,-2.2912,0;3.4944,-2.2721,0;3.7246,1.4039,0;9.1517,1.3018,0;1.6379,3.0716,0;3.5069,.4226,0;2.6436,-3.7843,0;2.0794,2.1743,0;2.6215,-1.7742,0;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;1.6058,-3.7683,0;1.2774,-3.2153,0;3.997,-3.1854,0;3.6808,-3.7454,0;1.2685,-2.3844,0;1.5817,-1.824,0;3.662,-1.8011,0;3.9876,-2.3545,0;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;2.6491,-4.2842,0;6.2181,3.8979,0;4.6128,3.2474,0;
Duplicates	CHEMBL102537_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102537_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102537_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102537_s0_p0_t0.sdf