CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107962_p0 (8519)

Formula C₂₆H₃₂ClN₃O

MW 438.01

InChIKey BXKFWSCAQBNCQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.6906

PSA 26.79

MR 138.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.16892

PM7_Total_Energy_ev -4746.02129

PM7_Electronic_Energy_ev -44200.53837

PM7_Dipole_Debye 3.03624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 450.22

PM7_COSMO_Volue_cubic_ang 542.12

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.289622417050419

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-spiro[cyclohexane-1,2'-indoline]-1'-yl-ethanone

SMILES c1ccc2c(c1)CC3(N2C(=O)CN4CCN(CC4)Cc5ccc(cc5)Cl)CCCCC3

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1c2ccccc2CC21CCCCC2

InChI 1/C26H32ClN3O/c27-23-10-8-21(9-11-23)19-28-14-16-29(17-15-28)20-25(31)30-24-7-3-2-6-22(24)18-26(30)12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-20H2

InChI_3D 1S/C26H32ClN3O/c27-23-10-8-21(9-11-23)19-28-14-16-29(17-15-28)20-25(31)30-24-7-3-2-6-22(24)18-26(30)12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-20H2

AuxInfo 1/0/N:15,1,2,16,17,3,6,4,5,7,8,18,19,20,21,22,23,14,25,26,10,9,12,11,13,24,31,28,29,27,30/E:(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;s15;s15;s16;s17;;;s20;s21;s14s18s19;s10;s13;s11s13s24;s20s21s25;s22s23s26;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-5.8026,-7.8713,0;-7.0867,-6.7045,0;-4.4414,-.9778,0;-6.4786,-8.6152,0;-7.7627,-7.4485,0;-3.5581,.5304,0;-6.1101,-6.9197,0;-3.5649,-.4846,0;-7.4621,-8.4076,0;-2.0684,-2.4715,0;-2.5907,.8375,0;;-.5077,-.8672,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-5.0725,-4.4879,0;-3.7886,-5.6545,0;-4.3966,-3.744,0;-3.1126,-4.9106,0;-2.0078,.0085,0;-5.4376,-6.1796,0;-2.7408,-3.2116,0;-2.6016,-.8047,0;-4.7652,-5.4395,0;-3.4133,-3.9517,0;-1.0912,-2.6838,0;-8.1346,-9.1477,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-5.3139,-7.9767,0;-7.2384,-6.2281,0;-4.4454,-1.4778,0;-6.3249,-9.091,0;-8.251,-7.3409,0;-2.7896,1.2962,0;-2.1546,1.082,0;.3843,.3198,0;.3814,-.3233,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-5.5146,-4.7214,0;-5.3789,-4.0928,0;-3.366,-5.9218,0;-3.9788,-6.1169,0;-4.8199,-3.4779,0;-4.209,-3.2805,0;-2.6692,-4.6796,0;-2.8074,-5.3066,0;-5.8077,-5.8433,0;-5.0676,-6.5158,0;-2.3708,-3.5478,0;-3.1109,-2.8753,0;

Duplicates CHEMBL107962_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p0.sdf

Formula	C₂₆H₃₂ClN₃O
MW	438.01
InChIKey	BXKFWSCAQBNCQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.6906
PSA	26.79
MR	138.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.16892
PM7_Total_Energy_ev	-4746.02129
PM7_Electronic_Energy_ev	-44200.53837
PM7_Dipole_Debye	3.03624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	450.22
PM7_COSMO_Volue_cubic_ang	542.12
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.289622417050419
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-spiro[cyclohexane-1,2'-indoline]-1'-yl-ethanone
SMILES	c1ccc2c(c1)CC3(N2C(=O)CN4CCN(CC4)Cc5ccc(cc5)Cl)CCCCC3
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1c2ccccc2CC21CCCCC2
InChI	1/C26H32ClN3O/c27-23-10-8-21(9-11-23)19-28-14-16-29(17-15-28)20-25(31)30-24-7-3-2-6-22(24)18-26(30)12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-20H2
InChI_3D	1S/C26H32ClN3O/c27-23-10-8-21(9-11-23)19-28-14-16-29(17-15-28)20-25(31)30-24-7-3-2-6-22(24)18-26(30)12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-20H2
AuxInfo	1/0/N:15,1,2,16,17,3,6,4,5,7,8,18,19,20,21,22,23,14,25,26,10,9,12,11,13,24,31,28,29,27,30/E:(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;s15;s15;s16;s17;;;s20;s21;s14s18s19;s10;s13;s11s13s24;s20s21s25;s22s23s26;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-5.8026,-7.8713,0;-7.0867,-6.7045,0;-4.4414,-.9778,0;-6.4786,-8.6152,0;-7.7627,-7.4485,0;-3.5581,.5304,0;-6.1101,-6.9197,0;-3.5649,-.4846,0;-7.4621,-8.4076,0;-2.0684,-2.4715,0;-2.5907,.8375,0;;-.5077,-.8672,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-5.0725,-4.4879,0;-3.7886,-5.6545,0;-4.3966,-3.744,0;-3.1126,-4.9106,0;-2.0078,.0085,0;-5.4376,-6.1796,0;-2.7408,-3.2116,0;-2.6016,-.8047,0;-4.7652,-5.4395,0;-3.4133,-3.9517,0;-1.0912,-2.6838,0;-8.1346,-9.1477,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-5.3139,-7.9767,0;-7.2384,-6.2281,0;-4.4454,-1.4778,0;-6.3249,-9.091,0;-8.251,-7.3409,0;-2.7896,1.2962,0;-2.1546,1.082,0;.3843,.3198,0;.3814,-.3233,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-5.5146,-4.7214,0;-5.3789,-4.0928,0;-3.366,-5.9218,0;-3.9788,-6.1169,0;-4.8199,-3.4779,0;-4.209,-3.2805,0;-2.6692,-4.6796,0;-2.8074,-5.3066,0;-5.8077,-5.8433,0;-5.0676,-6.5158,0;-2.3708,-3.5478,0;-3.1109,-2.8753,0;
Duplicates	CHEMBL107962_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p0.sdf