CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185289_p7 (2527061)

Formula C₃₂H₄₃ClN₆O

MW 563.18

InChIKey LXNARGLLHIUZGK-SSTSVDBONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 83

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.13

logP 3.9869

PSA 66.14

MR 174.701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 354.84416

PM7_Total_Energy_ev -6175.61953

PM7_Electronic_Energy_ev -62680.86563

PM7_Dipole_Debye 52.82269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.98

PM7_LUMO_Energy_ev -5.815

PM7_COSMO_Area_square_ang 606.65

PM7_COSMO_Volue_cubic_ang 714.25

PM7_Electron_Affinity_ev 5.815

PM7_Ionization_Energy_ev 11.98

PM7_Energy_Gap_ev 6.165

PM7_Global_Hardness_ev 3.0825

PM7_Global_Softness_ev 0.32441200324412

PM7_Chemical_Potential_ev -8.8975

PM7_Electronigativity_ev 8.8975

PM7_Back_Donation_Energy_ev -0.770625

PM7_Electrophilicity_ev 12.841120235198701

OPENEYE_Name 2-[[(2~{S})-2-[[5-(4-chloro-2-methyl-phenyl)pyridine-2-carbonyl]amino]-8-(4-methylpiperazin-4-ium-1-yl)tetralin-5-yl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)NCC[NH+](C)C)CC3)C)Cl

Canonical_SMILES C[NH+](CCNc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CC[N@H+](CC1)C)C

InChI 1/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/p+2/fC32H43ClN6O/h36-38H/q+2

InChI_3D 1S/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/p+2/t25-/m0/s1

AuxInfo 1/1/N:27,29,30,28,2,5,21,1,20,6,4,3,31,32,24,25,22,23,7,19,8,13,9,16,26,10,12,11,15,17,14,18,40,36,33,37,38,35,34,39/E:(2,3)(15,16)(17,18)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s7d10;s3d11;s4d12;s5d7;s6;s17;s11;s12;s20;;;s22;s23;s19s21;s13;;;;;s31;s8d17;s14s22s23;s24s25s28;s15s31;s18s26;s29s30s32;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s35;s38;/rC:2.5981,.4975,0;;-6.7735,.1294,0;-7.4222,.898,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.447,1.249,0;-6.0947,2.0184,0;1.7284,-1.0038,0;-5.7827,.3012,0;-7.08,1.8382,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.4589,1.42,0;-5.7542,2.9586,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;-7.649,5.7635,0;-6.3692,6.3653,0;-7.3862,3.5429,0;-7.0472,4.4837,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-7.7252,2.6022,0;-2.5995,1.4976,0;-6.7082,5.4245,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-6.9445,-.3404,0;-7.9144,.8104,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.4593,.92,0;-3.9663,1.3338,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-7.8185,5.2931,0;-7.4795,6.2339,0;-8.1194,5.933,0;-6.8396,6.5348,0;-5.8988,6.1958,0;-6.1997,6.8357,0;-7.8566,3.7124,0;-6.9158,3.3734,0;-7.5176,4.6532,0;-6.5768,4.3142,0;-8.2174,2.5138,0;-2.5981,.9976,0;-3.357,-3.0724,0;-6.2378,5.255,0;

Duplicates CHEMBL5185289_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p7.sdf

Formula	C₃₂H₄₃ClN₆O
MW	563.18
InChIKey	LXNARGLLHIUZGK-SSTSVDBONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	83
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.13
logP	3.9869
PSA	66.14
MR	174.701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	354.84416
PM7_Total_Energy_ev	-6175.61953
PM7_Electronic_Energy_ev	-62680.86563
PM7_Dipole_Debye	52.82269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.98
PM7_LUMO_Energy_ev	-5.815
PM7_COSMO_Area_square_ang	606.65
PM7_COSMO_Volue_cubic_ang	714.25
PM7_Electron_Affinity_ev	5.815
PM7_Ionization_Energy_ev	11.98
PM7_Energy_Gap_ev	6.165
PM7_Global_Hardness_ev	3.0825
PM7_Global_Softness_ev	0.32441200324412
PM7_Chemical_Potential_ev	-8.8975
PM7_Electronigativity_ev	8.8975
PM7_Back_Donation_Energy_ev	-0.770625
PM7_Electrophilicity_ev	12.841120235198701
OPENEYE_Name	2-[[(2~{S})-2-[[5-(4-chloro-2-methyl-phenyl)pyridine-2-carbonyl]amino]-8-(4-methylpiperazin-4-ium-1-yl)tetralin-5-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)NCC[NH+](C)C)CC3)C)Cl
Canonical_SMILES	C[NH+](CCNc1ccc(c2c1CC[C@@H](C2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)N1CC[N@H+](CC1)C)C
InChI	1/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/p+2/fC32H43ClN6O/h36-38H/q+2
InChI_3D	1S/C32H41ClN6O/c1-22-19-24(33)6-8-26(22)23-5-10-30(35-21-23)32(40)36-25-7-9-27-28(20-25)31(39-17-15-38(4)16-18-39)12-11-29(27)34-13-14-37(2)3/h5-6,8,10-12,19,21,25,34H,7,9,13-18,20H2,1-4H3,(H,36,40)/p+2/t25-/m0/s1
AuxInfo	1/1/N:27,29,30,28,2,5,21,1,20,6,4,3,31,32,24,25,22,23,7,19,8,13,9,16,26,10,12,11,15,17,14,18,40,36,33,37,38,35,34,39/E:(2,3)(15,16)(17,18)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s7d10;s3d11;s4d12;s5d7;s6;s17;s11;s12;s20;;;s22;s23;s19s21;s13;;;;;s31;s8d17;s14s22s23;s24s25s28;s15s31;s18s26;s29s30s32;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s35;s38;/rC:2.5981,.4975,0;;-6.7735,.1294,0;-7.4222,.898,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.447,1.249,0;-6.0947,2.0184,0;1.7284,-1.0038,0;-5.7827,.3012,0;-7.08,1.8382,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.4589,1.42,0;-5.7542,2.9586,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;-7.649,5.7635,0;-6.3692,6.3653,0;-7.3862,3.5429,0;-7.0472,4.4837,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-7.7252,2.6022,0;-2.5995,1.4976,0;-6.7082,5.4245,0;-1.7379,3.0001,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-6.9445,-.3404,0;-7.9144,.8104,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.4593,.92,0;-3.9663,1.3338,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-7.8185,5.2931,0;-7.4795,6.2339,0;-8.1194,5.933,0;-6.8396,6.5348,0;-5.8988,6.1958,0;-6.1997,6.8357,0;-7.8566,3.7124,0;-6.9158,3.3734,0;-7.5176,4.6532,0;-6.5768,4.3142,0;-8.2174,2.5138,0;-2.5981,.9976,0;-3.357,-3.0724,0;-6.2378,5.255,0;
Duplicates	CHEMBL5185289_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185289_p7.sdf