CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106877_p0 (7299)

Formula C₃₁H₃₇Cl₂N₅O₂

MW 582.57

InChIKey KIZBDFRCUJNMND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 5.4228

PSA 71.68

MR 171.997

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.28519

PM7_Total_Energy_ev -6362.16144

PM7_Electronic_Energy_ev -63846.53643

PM7_Dipole_Debye 6.9051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 572.5

PM7_COSMO_Volue_cubic_ang 696.63

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.6676752395360563

OPENEYE_Name 1-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1~{H}-pyrrol-3-ylmethyl)-4-piperidyl]amino]ethanone

SMILES c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4cc[nH]c4)C(=O)c5cc(cc(c5)C)C)Cl)Cl

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)CNC1CCN(CC1)Cc1c[nH]cc1

InChI 1/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3

InChI_3D 1S/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/t29-/m0/s1

AuxInfo 1/0/N:28,29,1,2,3,19,20,8,21,22,23,24,7,4,5,6,9,31,30,25,13,14,12,11,10,27,15,16,26,18,17,39,40,32,36,35,33,34,38,37/E:(1,2)(6,7)(9,10)(14,15)(21,22)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;d4s5;s1d6;s3d9;s4d7;d5s7;s2;s6d15;s10;;;;s19;s20;;s23;;s11s25;s19s20;s13;s14;s12;s18;s8s9;s17s23s25;s18s24s26;s21s22s30;s27s31;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;/rC:-1.7692,-6.5839,0;-1.7764,-7.5839,0;-.8109,4.5981,0;-5.6211,-2.7425,0;-4.2925,-1.6265,0;-.0341,-6.5915,0;-5.9231,-1.0339,0;-.5006,5.5486,0;.811,4.5981,0;-4.6358,-2.5713,0;-.9024,-6.0851,0;0,4.0104,0;-6.2665,-1.9787,0;-4.9344,-.853,0;-.9081,-8.0902,0;-.0325,-7.5966,0;-3.5122,-3.9129,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1869,-2.7999,0;-1.1969,-2.6264,0;-1.8873,-4.5087,0;-.8973,-4.3351,0;;-7.2509,-2.1542,0;-4.5928,.0868,0;0,3.0104,0;.7807,-2.281,0;.4998,5.5533,0;-2.5273,-3.7402,0;-.5473,-3.3931,0;0,2.0104,0;1.1236,-1.3417,0;-3.8552,-4.8523,0;1.0798,-3.9871,0;-.9154,-9.0902,0;.8313,-8.1004,0;-2.2011,-6.332,0;-2.2109,-7.8313,0;-1.2865,4.4436,0;-5.7918,-3.2125,0;-3.7998,-1.5409,0;.3993,-6.3421,0;-6.2458,-.652,0;-.7951,5.9527,0;1.2865,4.4435,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6794,-2.7135,0;-2.1869,-2.2999,0;-1.3684,-2.1567,0;-.7646,-2.3751,0;-1.7172,-4.9788,0;-2.321,-4.7575,0;-.4054,-4.4243,0;-.321,-.3833,0;-7.1632,-2.6464,0;-7.3387,-1.662,0;-7.7432,-2.242,0;-4.1229,-.084,0;-5.0627,.2576,0;-4.422,.5567,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.7926,5.9586,0;1.6161,-1.2553,0;

Duplicates CHEMBL106877_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p0.sdf

Formula	C₃₁H₃₇Cl₂N₅O₂
MW	582.57
InChIKey	KIZBDFRCUJNMND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	5.4228
PSA	71.68
MR	171.997
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.28519
PM7_Total_Energy_ev	-6362.16144
PM7_Electronic_Energy_ev	-63846.53643
PM7_Dipole_Debye	6.9051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	572.5
PM7_COSMO_Volue_cubic_ang	696.63
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.6676752395360563
OPENEYE_Name	1-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1~{H}-pyrrol-3-ylmethyl)-4-piperidyl]amino]ethanone
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4cc[nH]c4)C(=O)c5cc(cc(c5)C)C)Cl)Cl
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)CNC1CCN(CC1)Cc1c[nH]cc1
InChI	1/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3
InChI_3D	1S/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/t29-/m0/s1
AuxInfo	1/0/N:28,29,1,2,3,19,20,8,21,22,23,24,7,4,5,6,9,31,30,25,13,14,12,11,10,27,15,16,26,18,17,39,40,32,36,35,33,34,38,37/E:(1,2)(6,7)(9,10)(14,15)(21,22)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;d4s5;s1d6;s3d9;s4d7;d5s7;s2;s6d15;s10;;;;s19;s20;;s23;;s11s25;s19s20;s13;s14;s12;s18;s8s9;s17s23s25;s18s24s26;s21s22s30;s27s31;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;/rC:-1.7692,-6.5839,0;-1.7764,-7.5839,0;-.8109,4.5981,0;-5.6211,-2.7425,0;-4.2925,-1.6265,0;-.0341,-6.5915,0;-5.9231,-1.0339,0;-.5006,5.5486,0;.811,4.5981,0;-4.6358,-2.5713,0;-.9024,-6.0851,0;0,4.0104,0;-6.2665,-1.9787,0;-4.9344,-.853,0;-.9081,-8.0902,0;-.0325,-7.5966,0;-3.5122,-3.9129,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1869,-2.7999,0;-1.1969,-2.6264,0;-1.8873,-4.5087,0;-.8973,-4.3351,0;;-7.2509,-2.1542,0;-4.5928,.0868,0;0,3.0104,0;.7807,-2.281,0;.4998,5.5533,0;-2.5273,-3.7402,0;-.5473,-3.3931,0;0,2.0104,0;1.1236,-1.3417,0;-3.8552,-4.8523,0;1.0798,-3.9871,0;-.9154,-9.0902,0;.8313,-8.1004,0;-2.2011,-6.332,0;-2.2109,-7.8313,0;-1.2865,4.4436,0;-5.7918,-3.2125,0;-3.7998,-1.5409,0;.3993,-6.3421,0;-6.2458,-.652,0;-.7951,5.9527,0;1.2865,4.4435,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6794,-2.7135,0;-2.1869,-2.2999,0;-1.3684,-2.1567,0;-.7646,-2.3751,0;-1.7172,-4.9788,0;-2.321,-4.7575,0;-.4054,-4.4243,0;-.321,-.3833,0;-7.1632,-2.6464,0;-7.3387,-1.662,0;-7.7432,-2.242,0;-4.1229,-.084,0;-5.0627,.2576,0;-4.422,.5567,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.7926,5.9586,0;1.6161,-1.2553,0;
Duplicates	CHEMBL106877_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p0.sdf