CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190618_p7 (2532864)

Formula C₃₀H₃₂FN₆O₄S

MW 591.68

InChIKey MJVVGQPISJDCKE-JHOIHBRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.03

logP 4.13308

PSA 136.29

MR 164.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.54728

PM7_Total_Energy_ev -7049.79668

PM7_Electronic_Energy_ev -64220.95116

PM7_Dipole_Debye 38.88641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.02

PM7_LUMO_Energy_ev -4.36

PM7_COSMO_Area_square_ang 580.31

PM7_COSMO_Volue_cubic_ang 688.88

PM7_Electron_Affinity_ev 4.36

PM7_Ionization_Energy_ev 11.02

PM7_Energy_Gap_ev 6.66

PM7_Global_Hardness_ev 3.33

PM7_Global_Softness_ev 0.3003003003003003

PM7_Chemical_Potential_ev -7.69

PM7_Electronigativity_ev 7.69

PM7_Back_Donation_Energy_ev -0.8325

PM7_Electrophilicity_ev 8.879294294294294

OPENEYE_Name ~{N}-[1-(4-cyanophenyl)sulfonyl-4-piperidyl]-5-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]pyridine-2-carboxamide

SMILES C(#N)c1ccc(cc1)S(=O)(=O)N2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)F

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)F

InChI 1/C30H31FN6O4S/c31-25-6-1-23(2-7-25)21-35-15-17-36(18-16-35)30(39)24-5-10-28(33-20-24)29(38)34-26-11-13-37(14-12-26)42(40,41)27-8-3-22(19-32)4-9-27/h1-10,20,26H,11-18,21H2,(H,34,38)/p+1/fC30H32FN6O4S/h34-35H/q+1

InChI_3D 1S/C30H31FN6O4S/c31-25-6-1-23(2-7-25)21-35-15-17-36(18-16-35)30(39)24-5-10-28(33-20-24)29(38)34-26-11-13-37(14-12-26)42(40,41)27-8-3-22(19-32)4-9-27/h1-10,20,26H,11-18,21H2,(H,34,38)/p+1

AuxInfo 1/1/N:5,6,2,3,4,7,8,9,10,11,21,22,23,24,27,28,25,26,1,12,30,13,15,14,16,29,17,18,20,19,41,31,32,36,34,33,35,38,37,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(40,41)/F:m/E:m/CRV:42.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;s6;d2;s3;d4;;s1s2d3;s4d12;s5d6;s7d8;s9d10;s11;s14;s18;;;s21;s22;;;s25;s26;s21s22;s15;t1;s12d18;s19s25s26;s27s28s30;s23s24;s20s29;d19;d20;;;s16;s17s35d39d40;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s36;s34;/rC:-11.0294,1.1353,0;-9.4028,.5442,0;-9.7075,2.2522,0;;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-8.0657,1.6639,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;5.5886,2.7664,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;4.9909,1.1216,0;-6.0968,2.0151,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-6.9057,.855,0;-7.2569,2.8239,0;6.9585,6.5356,0;-7.0813,1.8395,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-8.0922,.3374,0;-8.5492,2.8994,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;6.0585,2.5956,0;5.1187,2.9372,0;-2.5981,.9976,0;5.483,1.0331,0;

Duplicates CHEMBL5190618_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190618_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190618_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190618_p7.sdf

Formula	C₃₀H₃₂FN₆O₄S
MW	591.68
InChIKey	MJVVGQPISJDCKE-JHOIHBRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.03
logP	4.13308
PSA	136.29
MR	164.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.54728
PM7_Total_Energy_ev	-7049.79668
PM7_Electronic_Energy_ev	-64220.95116
PM7_Dipole_Debye	38.88641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.02
PM7_LUMO_Energy_ev	-4.36
PM7_COSMO_Area_square_ang	580.31
PM7_COSMO_Volue_cubic_ang	688.88
PM7_Electron_Affinity_ev	4.36
PM7_Ionization_Energy_ev	11.02
PM7_Energy_Gap_ev	6.66
PM7_Global_Hardness_ev	3.33
PM7_Global_Softness_ev	0.3003003003003003
PM7_Chemical_Potential_ev	-7.69
PM7_Electronigativity_ev	7.69
PM7_Back_Donation_Energy_ev	-0.8325
PM7_Electrophilicity_ev	8.879294294294294
OPENEYE_Name	~{N}-[1-(4-cyanophenyl)sulfonyl-4-piperidyl]-5-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)N2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5)F
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)c1ccc(cn1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)F
InChI	1/C30H31FN6O4S/c31-25-6-1-23(2-7-25)21-35-15-17-36(18-16-35)30(39)24-5-10-28(33-20-24)29(38)34-26-11-13-37(14-12-26)42(40,41)27-8-3-22(19-32)4-9-27/h1-10,20,26H,11-18,21H2,(H,34,38)/p+1/fC30H32FN6O4S/h34-35H/q+1
InChI_3D	1S/C30H31FN6O4S/c31-25-6-1-23(2-7-25)21-35-15-17-36(18-16-35)30(39)24-5-10-28(33-20-24)29(38)34-26-11-13-37(14-12-26)42(40,41)27-8-3-22(19-32)4-9-27/h1-10,20,26H,11-18,21H2,(H,34,38)/p+1
AuxInfo	1/1/N:5,6,2,3,4,7,8,9,10,11,21,22,23,24,27,28,25,26,1,12,30,13,15,14,16,29,17,18,20,19,41,31,32,36,34,33,35,38,37,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(40,41)/F:m/E:m/CRV:42.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;s6;d2;s3;d4;;s1s2d3;s4d12;s5d6;s7d8;s9d10;s11;s14;s18;;;s21;s22;;;s25;s26;s21s22;s15;t1;s12d18;s19s25s26;s27s28s30;s23s24;s20s29;d19;d20;;;s16;s17s35d39d40;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s36;s34;/rC:-11.0294,1.1353,0;-9.4028,.5442,0;-9.7075,2.2522,0;;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;-10.0449,1.3109,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-8.0657,1.6639,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;5.5886,2.7664,0;-12.0138,.9597,0;0,2.0104,0;3.2485,.119,0;4.9909,1.1216,0;-6.0968,2.0151,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-6.9057,.855,0;-7.2569,2.8239,0;6.9585,6.5356,0;-7.0813,1.8395,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-8.0922,.3374,0;-8.5492,2.8994,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;6.0585,2.5956,0;5.1187,2.9372,0;-2.5981,.9976,0;5.483,1.0331,0;
Duplicates	CHEMBL5190618_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190618_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190618_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190618_p7.sdf