CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101528_s0_p0_t0 (1617)

Formula C₂₅H₃₂N₆O₂

MW 448.57

InChIKey HIDXDIXMVZDVNO-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

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 2.49

logP 2.7337

PSA 80.28

MR 145.601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.89767

PM7_Total_Energy_ev -5210.1555

PM7_Electronic_Energy_ev -50239.62397

PM7_Dipole_Debye 4.77151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 450.2

PM7_COSMO_Volue_cubic_ang 551.77

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.6157917557539934

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

SMILES c1ccc2c(c1)C(=NC(C(=O)N2CCC)NC(=O)Nc3cccc(c3)C)N4CCN(CC4)C

Canonical_SMILES CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(c2)C)N=C(c2c1cccc2)N1CCN(CC1)C

InChI 1/C25H32N6O2/c1-4-12-31-21-11-6-5-10-20(21)23(30-15-13-29(3)14-16-30)27-22(24(31)32)28-25(33)26-19-9-7-8-18(2)17-19/h5-11,17,22H,4,12-16H2,1-3H3,(H2,26,28,33)/f/h26,28H

InChI_3D 1S/C25H32N6O2/c1-4-12-31-21-11-6-5-10-20(21)23(30-15-13-29(3)14-16-30)27-22(24(31)32)28-25(33)26-19-9-7-8-18(2)17-19/h5-11,17,22H,4,12-16H2,1-3H3,(H2,26,28,33)/t22-/m1/s1

AuxInfo 1/1/N:22,21,23,24,1,2,3,5,7,4,6,25,18,19,16,17,8,10,12,9,11,20,13,14,15,30,26,31,29,28,27,32,33/E:(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;s10;;;s22;s24;d13s20;s11s14s25;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;s24;s24;s25;s25;s30;s31;/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;.7549,4.8661,0;2.6629,-5.5342,0;1.1964,3.9688,0;1.6379,3.0716,0;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;1.2035,5.0868,0;.3063,4.6453,0;.5342,5.3147,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;6.2181,3.8979,0;4.6128,3.2474,0;

Duplicates CHEMBL101528_s0_p0_t0;CHEMBL318360_p0_t0;CHEMBL319180_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101528_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101528_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101528_s0_p0_t0.sdf

Formula	C₂₅H₃₂N₆O₂
MW	448.57
InChIKey	HIDXDIXMVZDVNO-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
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	2.49
logP	2.7337
PSA	80.28
MR	145.601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.89767
PM7_Total_Energy_ev	-5210.1555
PM7_Electronic_Energy_ev	-50239.62397
PM7_Dipole_Debye	4.77151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	450.2
PM7_COSMO_Volue_cubic_ang	551.77
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.6157917557539934
OPENEYE_Name	1-[(3~{S})-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3~{H}-1,4-benzodiazepin-3-yl]-3-(m-tolyl)urea
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2CCC)NC(=O)Nc3cccc(c3)C)N4CCN(CC4)C
Canonical_SMILES	CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(c2)C)N=C(c2c1cccc2)N1CCN(CC1)C
InChI	1/C25H32N6O2/c1-4-12-31-21-11-6-5-10-20(21)23(30-15-13-29(3)14-16-30)27-22(24(31)32)28-25(33)26-19-9-7-8-18(2)17-19/h5-11,17,22H,4,12-16H2,1-3H3,(H2,26,28,33)/f/h26,28H
InChI_3D	1S/C25H32N6O2/c1-4-12-31-21-11-6-5-10-20(21)23(30-15-13-29(3)14-16-30)27-22(24(31)32)28-25(33)26-19-9-7-8-18(2)17-19/h5-11,17,22H,4,12-16H2,1-3H3,(H2,26,28,33)/t22-/m1/s1
AuxInfo	1/1/N:22,21,23,24,1,2,3,5,7,4,6,25,18,19,16,17,8,10,12,9,11,20,13,14,15,30,26,31,29,28,27,32,33/E:(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;s10;;;s22;s24;d13s20;s11s14s25;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;s24;s24;s25;s25;s30;s31;/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;.7549,4.8661,0;2.6629,-5.5342,0;1.1964,3.9688,0;1.6379,3.0716,0;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;1.2035,5.0868,0;.3063,4.6453,0;.5342,5.3147,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;6.2181,3.8979,0;4.6128,3.2474,0;
Duplicates	CHEMBL101528_s0_p0_t0;CHEMBL318360_p0_t0;CHEMBL319180_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101528_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101528_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101528_s0_p0_t0.sdf