CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187311_p7 (2529208)

Formula C₃₄H₄₁N₆O₄S

MW 629.8

InChIKey OVBVSKMULHRPLN-WAFCLFCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.84

logP 5.974

PSA 129.98

MR 187.105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.97351

PM7_Total_Energy_ev -7196.95754

PM7_Electronic_Energy_ev -78350.26398

PM7_Dipole_Debye 39.25373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 609.1

PM7_COSMO_Volue_cubic_ang 773.13

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 6.119

PM7_Global_Hardness_ev 3.0595

PM7_Global_Softness_ev 0.32685079261317207

PM7_Chemical_Potential_ev -7.0205

PM7_Electronigativity_ev 7.0205

PM7_Back_Donation_Energy_ev -0.764875

PM7_Electrophilicity_ev 8.054816187285503

OPENEYE_Name 1-(1-allylcyclopropyl)sulfonyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]indole-4-carboxamide

SMILES c1cc(ncc1c2cc(c3c(cn(c3c2)S(=O)(=O)C4(CC4)CC=C)C)C(=O)NCc5c(cc([nH]c5=O)C)C)N6CC[NH+](CC6)C

Canonical_SMILES C=CCC1(CC1)S(=O)(=O)n1cc(c2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH+](CC1)C)C

InChI 1/C34H40N6O4S/c1-6-9-34(10-11-34)45(43,44)40-21-23(3)31-27(32(41)36-20-28-22(2)16-24(4)37-33(28)42)17-26(18-29(31)40)25-7-8-30(35-19-25)39-14-12-38(5)13-15-39/h6-8,16-19,21H,1,9-15,20H2,2-5H3,(H,36,41)(H,37,42)/p+1/fC34H41N6O4S/h36-38H/q+1

InChI_3D 1S/C34H40N6O4S/c1-6-9-34(10-11-34)45(43,44)40-21-23(3)31-27(32(41)36-20-28-22(2)16-24(4)37-33(28)42)17-26(18-29(31)40)25-7-8-30(35-19-25)39-14-12-38(5)13-15-39/h6-8,16-19,21H,1,9-15,20H2,2-5H3,(H,36,41)(H,37,42)/p+1

AuxInfo 1/1/N:19,30,29,31,32,20,1,2,34,22,23,26,27,24,25,14,3,4,5,33,6,15,11,17,8,9,10,16,12,13,7,21,18,28,35,40,37,39,38,36,42,41,43,44,45/E:(10,11)(12,13)(14,15)(43,44)/F:m/E:m/CRV:45.6/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d5;d3s4s8;s3d7;d6s7;d4s7;s2;;s14;d15;d14;s16;;d19;s10;;s22;;;s24;s25;s22s23;s11;s15;s17;;s16;s20s28;s5d13;s6s12;s17s18;s13s24s25;s26s27s32;s21s33;d18;d21;;;s28s36d43d44;s1;s2;s3;s4;s5;s6;s14;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s37;s40;s39;/rC:-1.7328,1.0019,0;-2.6025,1.4956,0;;.868,1.5138,0;-.8719,2.5084,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;-2.6069,2.5008,0;-.8707,-6.2482,0;-.8658,-5.2482,0;-.0002,-4.7473,0;-.0012,-6.7525,0;.8693,-5.2517,0;6.6424,2.6247,0;6.2671,3.5516,0;.8671,-2.2478,0;3.5071,4.9335,0;2.6593,4.4033,0;-3.4812,3.9944,0;-4.3375,2.4857,0;-4.3553,4.4905,0;-5.2116,2.9818,0;3.5436,3.9323,0;3.0028,-1.2636,0;-1.7309,-4.7465,0;-.0061,-7.7525,0;-5.8323,5.6279,0;.0003,-3.7473,0;5.2767,3.69,0;-1.7417,3.0123,0;2.6938,1.3169,0;.8732,-6.2568,0;-3.4766,2.9944,0;-5.2248,3.9867,0;.0008,-2.7473,0;1.7348,-4.7508,0;1.7329,-2.7483,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-1.7306,.5019,0;-3.034,1.2431,0;-.4327,-.2506,0;.868,2.0138,0;-.4393,2.7591,0;3.7858,.5023,0;-1.3046,-6.4967,0;7.1376,2.5555,0;6.3348,2.2305,0;6.5746,3.9458,0;3.3195,5.397,0;3.9961,5.038,0;2.3513,4.0094,0;2.3247,4.7749,0;-2.9883,3.9103,0;-3.3132,4.4653,0;-4.6557,2.1,0;-4.0126,2.1056,0;-4.036,4.8753,0;-4.678,4.8724,0;-5.705,3.0631,0;-5.3783,2.5104,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;-1.48,-4.3139,0;-1.9817,-5.179,0;-2.1634,-4.4956,0;-.5061,-7.75,0;-.0085,-8.2525,0;.4939,-7.755,0;-5.3634,5.8014,0;-6.3012,5.4543,0;-6.0058,6.0968,0;.5003,-3.7476,0;-.4997,-3.7471,0;5.2075,3.1949,0;5.3459,4.1852,0;1.3058,-6.5077,0;-.4321,-2.4971,0;-5.7164,3.8953,0;

Duplicates CHEMBL5187311_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187311_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187311_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187311_p7.sdf

Formula	C₃₄H₄₁N₆O₄S
MW	629.8
InChIKey	OVBVSKMULHRPLN-WAFCLFCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.84
logP	5.974
PSA	129.98
MR	187.105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.97351
PM7_Total_Energy_ev	-7196.95754
PM7_Electronic_Energy_ev	-78350.26398
PM7_Dipole_Debye	39.25373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	609.1
PM7_COSMO_Volue_cubic_ang	773.13
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	6.119
PM7_Global_Hardness_ev	3.0595
PM7_Global_Softness_ev	0.32685079261317207
PM7_Chemical_Potential_ev	-7.0205
PM7_Electronigativity_ev	7.0205
PM7_Back_Donation_Energy_ev	-0.764875
PM7_Electrophilicity_ev	8.054816187285503
OPENEYE_Name	1-(1-allylcyclopropyl)sulfonyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]indole-4-carboxamide
SMILES	c1cc(ncc1c2cc(c3c(cn(c3c2)S(=O)(=O)C4(CC4)CC=C)C)C(=O)NCc5c(cc([nH]c5=O)C)C)N6CC[NH+](CC6)C
Canonical_SMILES	C=CCC1(CC1)S(=O)(=O)n1cc(c2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH+](CC1)C)C
InChI	1/C34H40N6O4S/c1-6-9-34(10-11-34)45(43,44)40-21-23(3)31-27(32(41)36-20-28-22(2)16-24(4)37-33(28)42)17-26(18-29(31)40)25-7-8-30(35-19-25)39-14-12-38(5)13-15-39/h6-8,16-19,21H,1,9-15,20H2,2-5H3,(H,36,41)(H,37,42)/p+1/fC34H41N6O4S/h36-38H/q+1
InChI_3D	1S/C34H40N6O4S/c1-6-9-34(10-11-34)45(43,44)40-21-23(3)31-27(32(41)36-20-28-22(2)16-24(4)37-33(28)42)17-26(18-29(31)40)25-7-8-30(35-19-25)39-14-12-38(5)13-15-39/h6-8,16-19,21H,1,9-15,20H2,2-5H3,(H,36,41)(H,37,42)/p+1
AuxInfo	1/1/N:19,30,29,31,32,20,1,2,34,22,23,26,27,24,25,14,3,4,5,33,6,15,11,17,8,9,10,16,12,13,7,21,18,28,35,40,37,39,38,36,42,41,43,44,45/E:(10,11)(12,13)(14,15)(43,44)/F:m/E:m/CRV:45.6/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d5;d3s4s8;s3d7;d6s7;d4s7;s2;;s14;d15;d14;s16;;d19;s10;;s22;;;s24;s25;s22s23;s11;s15;s17;;s16;s20s28;s5d13;s6s12;s17s18;s13s24s25;s26s27s32;s21s33;d18;d21;;;s28s36d43d44;s1;s2;s3;s4;s5;s6;s14;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s37;s40;s39;/rC:-1.7328,1.0019,0;-2.6025,1.4956,0;;.868,1.5138,0;-.8719,2.5084,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;-2.6069,2.5008,0;-.8707,-6.2482,0;-.8658,-5.2482,0;-.0002,-4.7473,0;-.0012,-6.7525,0;.8693,-5.2517,0;6.6424,2.6247,0;6.2671,3.5516,0;.8671,-2.2478,0;3.5071,4.9335,0;2.6593,4.4033,0;-3.4812,3.9944,0;-4.3375,2.4857,0;-4.3553,4.4905,0;-5.2116,2.9818,0;3.5436,3.9323,0;3.0028,-1.2636,0;-1.7309,-4.7465,0;-.0061,-7.7525,0;-5.8323,5.6279,0;.0003,-3.7473,0;5.2767,3.69,0;-1.7417,3.0123,0;2.6938,1.3169,0;.8732,-6.2568,0;-3.4766,2.9944,0;-5.2248,3.9867,0;.0008,-2.7473,0;1.7348,-4.7508,0;1.7329,-2.7483,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-1.7306,.5019,0;-3.034,1.2431,0;-.4327,-.2506,0;.868,2.0138,0;-.4393,2.7591,0;3.7858,.5023,0;-1.3046,-6.4967,0;7.1376,2.5555,0;6.3348,2.2305,0;6.5746,3.9458,0;3.3195,5.397,0;3.9961,5.038,0;2.3513,4.0094,0;2.3247,4.7749,0;-2.9883,3.9103,0;-3.3132,4.4653,0;-4.6557,2.1,0;-4.0126,2.1056,0;-4.036,4.8753,0;-4.678,4.8724,0;-5.705,3.0631,0;-5.3783,2.5104,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;-1.48,-4.3139,0;-1.9817,-5.179,0;-2.1634,-4.4956,0;-.5061,-7.75,0;-.0085,-8.2525,0;.4939,-7.755,0;-5.3634,5.8014,0;-6.3012,5.4543,0;-6.0058,6.0968,0;.5003,-3.7476,0;-.4997,-3.7471,0;5.2075,3.1949,0;5.3459,4.1852,0;1.3058,-6.5077,0;-.4321,-2.4971,0;-5.7164,3.8953,0;
Duplicates	CHEMBL5187311_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187311_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187311_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187311_p7.sdf