CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107962_p7 (8520)

Formula C₂₆H₃₃ClN₃O

MW 439.02

InChIKey BXKFWSCAQBNCQC-IFIAVZKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.9048

PSA 27.99

MR 139.405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.33832

PM7_Total_Energy_ev -4753.60059

PM7_Electronic_Energy_ev -44473.76687

PM7_Dipole_Debye 8.00994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.625

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 454.75

PM7_COSMO_Volue_cubic_ang 544.35

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 11.625

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -7.674

PM7_Electronigativity_ev 7.674

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 7.452578587699317

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

SMILES c1ccc2c(c1)CC3(N2C(=O)C[NH+]4CCN(CC4)Cc5ccc(cc5)Cl)CCCCC3

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC26H33ClN3O/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-4.9536,-8.9788,0;-3.2198,-9.0438,0;-4.4414,-.9778,0;-4.9913,-9.9833,0;-3.2575,-10.0483,0;-3.5581,.5304,0;-4.068,-8.5142,0;-3.5649,-.4846,0;-4.1434,-10.5231,0;-2.0684,-2.4715,0;-2.5907,.8375,0;;-.5077,-.8672,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-3.1076,-6.0508,0;-4.8412,-5.9858,0;-3.0699,-5.0464,0;-4.8035,-4.9814,0;-2.0078,.0085,0;-4.0306,-7.5149,0;-2.7408,-3.2116,0;-2.6016,-.8047,0;-3.9931,-6.5156,0;-3.9177,-4.5068,0;-1.0912,-2.6838,0;-4.1809,-11.5224,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-5.3765,-8.7121,0;-2.7781,-8.8096,0;-4.4454,-1.4778,0;-5.4341,-10.2156,0;-2.8334,-10.3131,0;-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;-2.9552,-6.5271,0;-2.6122,-5.983,0;-5.3301,-5.881,0;-5.0288,-6.4492,0;-2.5813,-5.1526,0;-2.8796,-4.5841,0;-4.9586,-4.5061,0;-5.2987,-5.0507,0;-3.5309,-7.5336,0;-4.5302,-7.4961,0;-3.1109,-2.8753,0;-2.3708,-3.5478,0;-4.2253,-4.1126,0;

Duplicates CHEMBL107962_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p7.sdf

Formula	C₂₆H₃₃ClN₃O
MW	439.02
InChIKey	BXKFWSCAQBNCQC-IFIAVZKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.9048
PSA	27.99
MR	139.405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.33832
PM7_Total_Energy_ev	-4753.60059
PM7_Electronic_Energy_ev	-44473.76687
PM7_Dipole_Debye	8.00994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.625
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	454.75
PM7_COSMO_Volue_cubic_ang	544.35
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	11.625
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-7.674
PM7_Electronigativity_ev	7.674
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	7.452578587699317
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-spiro[cyclohexane-1,2'-indoline]-1'-yl-ethanone
SMILES	c1ccc2c(c1)CC3(N2C(=O)C[NH+]4CCN(CC4)Cc5ccc(cc5)Cl)CCCCC3
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC26H33ClN3O/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-4.9536,-8.9788,0;-3.2198,-9.0438,0;-4.4414,-.9778,0;-4.9913,-9.9833,0;-3.2575,-10.0483,0;-3.5581,.5304,0;-4.068,-8.5142,0;-3.5649,-.4846,0;-4.1434,-10.5231,0;-2.0684,-2.4715,0;-2.5907,.8375,0;;-.5077,-.8672,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-3.1076,-6.0508,0;-4.8412,-5.9858,0;-3.0699,-5.0464,0;-4.8035,-4.9814,0;-2.0078,.0085,0;-4.0306,-7.5149,0;-2.7408,-3.2116,0;-2.6016,-.8047,0;-3.9931,-6.5156,0;-3.9177,-4.5068,0;-1.0912,-2.6838,0;-4.1809,-11.5224,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-5.3765,-8.7121,0;-2.7781,-8.8096,0;-4.4454,-1.4778,0;-5.4341,-10.2156,0;-2.8334,-10.3131,0;-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;-2.9552,-6.5271,0;-2.6122,-5.983,0;-5.3301,-5.881,0;-5.0288,-6.4492,0;-2.5813,-5.1526,0;-2.8796,-4.5841,0;-4.9586,-4.5061,0;-5.2987,-5.0507,0;-3.5309,-7.5336,0;-4.5302,-7.4961,0;-3.1109,-2.8753,0;-2.3708,-3.5478,0;-4.2253,-4.1126,0;
Duplicates	CHEMBL107962_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107962_p7.sdf