CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196327_s0_p7 (2539097)

Formula C₃₁H₄₁N₈O₄S

MW 621.78

InChIKey UCGNLIKAXIRMNP-WIDRPPIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.77

logP 6.38

PSA 206.94

MR 175.498

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.23555

PM7_Total_Energy_ev -7204.0016

PM7_Electronic_Energy_ev -82140.05029

PM7_Dipole_Debye 12.60145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.905

PM7_LUMO_Energy_ev -4.067

PM7_COSMO_Area_square_ang 555.79

PM7_COSMO_Volue_cubic_ang 756.18

PM7_Electron_Affinity_ev 4.067

PM7_Ionization_Energy_ev 10.905

PM7_Energy_Gap_ev 6.838

PM7_Global_Hardness_ev 3.419

PM7_Global_Softness_ev 0.2924831822170225

PM7_Chemical_Potential_ev -7.486

PM7_Electronigativity_ev 7.486

PM7_Back_Donation_Energy_ev -0.85475

PM7_Electrophilicity_ev 8.195407429072828

OPENEYE_Name [amino-[3-[(2~{S})-2-[[3-(6-amino-3-pyridyl)phenyl]sulfonylamino]-3-[4-(~{tert}-butylcarbamoylamino)-1-piperidyl]-3-oxo-propyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=[NH2+])N)c4ccc(nc4)N

Canonical_SMILES O=C(NC(C)(C)C)N[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)c1ccc(nc1)N)Cc1cccc(c1)C(=[NH2])N

InChI 1/C31H40N8O4S/c1-31(2,3)37-30(41)36-24-12-14-39(15-13-24)29(40)26(17-20-6-4-8-22(16-20)28(33)34)38-44(42,43)25-9-5-7-21(18-25)23-10-11-27(32)35-19-23/h4-11,16,18-19,24,26,38H,12-15,17H2,1-3H3,(H2,32,35)(H3,33,34)(H2,36,37,41)/p+1/fC31H41N8O4S/h36-37H,32-34H2/q+1

InChI_3D 1S/C31H41N8O4S/c1-31(2,3)37-30(41)36-24-12-14-39(15-13-24)29(40)26(17-20-6-4-8-22(16-20)28(33)34)38-44(42,43)25-9-5-7-21(18-25)23-10-11-27(32)35-19-23/h4-11,16,18-19,24,26,38H,12-15,17,33-34H2,1-3H3,(H2,32,35)(H2,36,37,41)/t26-/m0/s1

AuxInfo 1/1/N:26,27,28,2,1,6,3,5,7,4,8,21,22,23,24,10,29,9,11,15,12,14,13,25,16,30,17,18,19,20,31,35,33,36,32,37,38,39,34,40,41,42,43,44/E:(1,2,3)(12,13)(14,15)(33,34)(42,43)/F:m/E:m/CRV:44.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;s1;d4;;;;s3d9;s4d11s12;s5d10;d6s10;d7s9;s8;s14;;;;;s21;s22;s21s22;;;;s15;s19s29;s26s27s28;s11d17;d18;s19s23s24;s17;s18;s20s25;s20s31;s30;d19;d20;;;s16s39d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s33;s35;s35;s36;s36;s37;s38;s39;s33;/rC:3.4678,-.0038,0;4.242,-6.6252,0;2.6003,.4937,0;;3.7395,-7.4898,0;3.7394,-5.7546,0;3.4678,-1.009,0;-.8675,.4975,0;1.7328,-1.009,0;2.2369,-6.6221,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.7395,-7.4927,0;2.7343,-5.7487,0;2.6003,-1.5167,0;-.8675,1.5027,0;2.2407,-8.3594,0;1.2343,-3.1506,0;-4.0572,-3.9313,0;-1.2786,-2.2831,0;-1.2786,-4.0181,0;-.2734,-2.2831,0;-.2734,-4.0181,0;-1.7761,-3.1506,0;-6.7025,-3.8875,0;-5.4202,-3.291,0;-6.1061,-5.1698,0;2.2343,-4.8827,0;1.7343,-4.0167,0;-5.7632,-4.2304,0;0,2.0104,0;2.742,-9.2247,0;.2343,-3.1506,0;-1.735,2.0001,0;1.2407,-8.3609,0;-3.1178,-4.2742,0;-4.8238,-4.5733,0;2.6003,-3.5167,0;1.7343,-2.2846,0;-4.2298,-2.9463,0;3.6003,-2.5167,0;1.6003,-2.5167,0;2.6003,-2.5167,0;3.9004,.2469,0;4.742,-6.6259,0;2.6003,.9937,0;0,-.5,0;3.9895,-7.9228,0;3.9907,-5.3224,0;3.9015,-1.2577,0;-1.3001,.2469,0;1.2991,-1.2577,0;1.7369,-6.6236,0;1.3012,1.7514,0;-1.7488,-2.113,0;-1.1923,-1.7906,0;-1.1923,-4.5106,0;-1.7488,-4.1882,0;-.3612,-1.7909,0;.1957,-2.1103,0;.1957,-4.191,0;-.3612,-4.5104,0;-2.1595,-2.8296,0;-6.874,-4.3572,0;-6.5311,-3.4178,0;-7.1722,-3.716,0;-4.9506,-3.4625,0;-5.8899,-3.1196,0;-5.2488,-2.8214,0;-5.6364,-5.3412,0;-6.5758,-4.9983,0;-6.2776,-5.6394,0;1.8013,-5.1327,0;2.6673,-4.6327,0;1.3013,-4.2667,0;2.4926,-9.6581,0;-2.1673,1.7489,0;-1.7365,2.5001,0;.9901,-7.9282,0;.9913,-8.7942,0;-3.0314,-4.7667,0;-4.7375,-5.0658,0;3.0333,-3.7667,0;3.242,-9.224,0;

Duplicates CHEMBL5196327_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196327_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196327_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196327_s0_p7.sdf

Formula	C₃₁H₄₁N₈O₄S
MW	621.78
InChIKey	UCGNLIKAXIRMNP-WIDRPPIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.77
logP	6.38
PSA	206.94
MR	175.498
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.23555
PM7_Total_Energy_ev	-7204.0016
PM7_Electronic_Energy_ev	-82140.05029
PM7_Dipole_Debye	12.60145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.905
PM7_LUMO_Energy_ev	-4.067
PM7_COSMO_Area_square_ang	555.79
PM7_COSMO_Volue_cubic_ang	756.18
PM7_Electron_Affinity_ev	4.067
PM7_Ionization_Energy_ev	10.905
PM7_Energy_Gap_ev	6.838
PM7_Global_Hardness_ev	3.419
PM7_Global_Softness_ev	0.2924831822170225
PM7_Chemical_Potential_ev	-7.486
PM7_Electronigativity_ev	7.486
PM7_Back_Donation_Energy_ev	-0.85475
PM7_Electrophilicity_ev	8.195407429072828
OPENEYE_Name	[amino-[3-[(2~{S})-2-[[3-(6-amino-3-pyridyl)phenyl]sulfonylamino]-3-[4-(~{tert}-butylcarbamoylamino)-1-piperidyl]-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=[NH2+])N)c4ccc(nc4)N
Canonical_SMILES	O=C(NC(C)(C)C)N[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)c1ccc(nc1)N)Cc1cccc(c1)C(=[NH2])N
InChI	1/C31H40N8O4S/c1-31(2,3)37-30(41)36-24-12-14-39(15-13-24)29(40)26(17-20-6-4-8-22(16-20)28(33)34)38-44(42,43)25-9-5-7-21(18-25)23-10-11-27(32)35-19-23/h4-11,16,18-19,24,26,38H,12-15,17H2,1-3H3,(H2,32,35)(H3,33,34)(H2,36,37,41)/p+1/fC31H41N8O4S/h36-37H,32-34H2/q+1
InChI_3D	1S/C31H41N8O4S/c1-31(2,3)37-30(41)36-24-12-14-39(15-13-24)29(40)26(17-20-6-4-8-22(16-20)28(33)34)38-44(42,43)25-9-5-7-21(18-25)23-10-11-27(32)35-19-23/h4-11,16,18-19,24,26,38H,12-15,17,33-34H2,1-3H3,(H2,32,35)(H2,36,37,41)/t26-/m0/s1
AuxInfo	1/1/N:26,27,28,2,1,6,3,5,7,4,8,21,22,23,24,10,29,9,11,15,12,14,13,25,16,30,17,18,19,20,31,35,33,36,32,37,38,39,34,40,41,42,43,44/E:(1,2,3)(12,13)(14,15)(33,34)(42,43)/F:m/E:m/CRV:44.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;s1;d4;;;;s3d9;s4d11s12;s5d10;d6s10;d7s9;s8;s14;;;;;s21;s22;s21s22;;;;s15;s19s29;s26s27s28;s11d17;d18;s19s23s24;s17;s18;s20s25;s20s31;s30;d19;d20;;;s16s39d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s33;s35;s35;s36;s36;s37;s38;s39;s33;/rC:3.4678,-.0038,0;4.242,-6.6252,0;2.6003,.4937,0;;3.7395,-7.4898,0;3.7394,-5.7546,0;3.4678,-1.009,0;-.8675,.4975,0;1.7328,-1.009,0;2.2369,-6.6221,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.7395,-7.4927,0;2.7343,-5.7487,0;2.6003,-1.5167,0;-.8675,1.5027,0;2.2407,-8.3594,0;1.2343,-3.1506,0;-4.0572,-3.9313,0;-1.2786,-2.2831,0;-1.2786,-4.0181,0;-.2734,-2.2831,0;-.2734,-4.0181,0;-1.7761,-3.1506,0;-6.7025,-3.8875,0;-5.4202,-3.291,0;-6.1061,-5.1698,0;2.2343,-4.8827,0;1.7343,-4.0167,0;-5.7632,-4.2304,0;0,2.0104,0;2.742,-9.2247,0;.2343,-3.1506,0;-1.735,2.0001,0;1.2407,-8.3609,0;-3.1178,-4.2742,0;-4.8238,-4.5733,0;2.6003,-3.5167,0;1.7343,-2.2846,0;-4.2298,-2.9463,0;3.6003,-2.5167,0;1.6003,-2.5167,0;2.6003,-2.5167,0;3.9004,.2469,0;4.742,-6.6259,0;2.6003,.9937,0;0,-.5,0;3.9895,-7.9228,0;3.9907,-5.3224,0;3.9015,-1.2577,0;-1.3001,.2469,0;1.2991,-1.2577,0;1.7369,-6.6236,0;1.3012,1.7514,0;-1.7488,-2.113,0;-1.1923,-1.7906,0;-1.1923,-4.5106,0;-1.7488,-4.1882,0;-.3612,-1.7909,0;.1957,-2.1103,0;.1957,-4.191,0;-.3612,-4.5104,0;-2.1595,-2.8296,0;-6.874,-4.3572,0;-6.5311,-3.4178,0;-7.1722,-3.716,0;-4.9506,-3.4625,0;-5.8899,-3.1196,0;-5.2488,-2.8214,0;-5.6364,-5.3412,0;-6.5758,-4.9983,0;-6.2776,-5.6394,0;1.8013,-5.1327,0;2.6673,-4.6327,0;1.3013,-4.2667,0;2.4926,-9.6581,0;-2.1673,1.7489,0;-1.7365,2.5001,0;.9901,-7.9282,0;.9913,-8.7942,0;-3.0314,-4.7667,0;-4.7375,-5.0658,0;3.0333,-3.7667,0;3.242,-9.224,0;
Duplicates	CHEMBL5196327_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196327_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196327_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196327_s0_p7.sdf