CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188172_p7 (2530125)

Formula C₂₈H₄₁N₅O₂S

MW 511.72

InChIKey ORSDCSQLAWJLDP-XTWZRCRBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 5.3368

PSA 83.32

MR 160.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 318.74612

PM7_Total_Energy_ev -5675.71276

PM7_Electronic_Energy_ev -55454.83556

PM7_Dipole_Debye 47.66564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.155

PM7_LUMO_Energy_ev -5.86

PM7_COSMO_Area_square_ang 536.05

PM7_COSMO_Volue_cubic_ang 638.07

PM7_Electron_Affinity_ev 5.86

PM7_Ionization_Energy_ev 13.155

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -9.5075

PM7_Electronigativity_ev 9.5075

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 12.39102895819054

OPENEYE_Name 3-[[4-(4-ethylpiperazin-4-ium-1-yl)piperidin-1-ium-1-yl]methyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine

SMILES c1cc(ccc1c2cc3c(c[nH]c3nc2)C[NH+]4CCC(CC4)N5CC[NH+](CC5)CC)S(=O)(=O)C(C)C

Canonical_SMILES CC[N@@H+]1CCN(CC1)[C@@H]1CC[N@H+](CC1)Cc1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C

InChI 1/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)/p+2/fC28H41N5O2S/h30-32H/q+2

InChI_3D 1S/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)/p+2

AuxInfo 1/1/N:23,24,25,27,1,2,3,4,14,15,16,17,20,21,18,19,5,6,7,26,28,9,10,11,22,12,8,13,29,30,33,32,31,34,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(34,35)/F:m/E:m/CRV:36.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5d6s9;d7s8;s3d4;s8;;;s14;s15;;;s18;s19;s14s15;;;;s11;s23;s24s25;s6d13;s7s13;s18s19s22;s16s17s26;s20s21s27;;;s12s28d34d35;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s32;s33;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;2.1705,5.0073,0;3.7779,5.6603,0;2.5489,4.076,0;4.1563,4.7291,0;4.301,7.6687,0;2.6496,8.2,0;4.6089,8.6255,0;2.9574,9.1568,0;2.787,5.7947,0;6.2693,10.8338,0;-5.2139,3.9958,0;-4.8439,2.6309,0;3.0029,2.2678,0;5.4218,10.303,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.3229,7.4606,0;3.5437,3.9322,0;3.9386,9.3742,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;1.836,5.3789,0;1.7468,4.7419,0;4.2667,5.7657,0;3.7586,6.16,0;2.0598,3.9721,0;2.5653,3.5763,0;4.493,4.3595,0;4.5793,4.9957,0;4.319,7.169,0;4.7963,7.6001,0;2.2072,8.433,0;2.3436,7.8045,0;5.0506,8.3912,0;4.9171,9.0192,0;2.9366,9.6563,0;2.462,9.224,0;2.3453,6.029,0;6.5347,10.41,0;6.0039,11.2576,0;6.693,11.0992,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;2.5273,2.4224,0;3.4784,2.1133,0;5.1564,10.7268,0;5.6871,9.8793,0;-4.0977,3.9321,0;2.8483,-.7881,0;3.9861,3.6992,0;3.749,9.8369,0;

Duplicates CHEMBL5188172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p7.sdf

Formula	C₂₈H₄₁N₅O₂S
MW	511.72
InChIKey	ORSDCSQLAWJLDP-XTWZRCRBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	5.3368
PSA	83.32
MR	160.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	318.74612
PM7_Total_Energy_ev	-5675.71276
PM7_Electronic_Energy_ev	-55454.83556
PM7_Dipole_Debye	47.66564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.155
PM7_LUMO_Energy_ev	-5.86
PM7_COSMO_Area_square_ang	536.05
PM7_COSMO_Volue_cubic_ang	638.07
PM7_Electron_Affinity_ev	5.86
PM7_Ionization_Energy_ev	13.155
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-9.5075
PM7_Electronigativity_ev	9.5075
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	12.39102895819054
OPENEYE_Name	3-[[4-(4-ethylpiperazin-4-ium-1-yl)piperidin-1-ium-1-yl]methyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc(ccc1c2cc3c(c[nH]c3nc2)C[NH+]4CCC(CC4)N5CC[NH+](CC5)CC)S(=O)(=O)C(C)C
Canonical_SMILES	CC[N@@H+]1CCN(CC1)[C@@H]1CC[N@H+](CC1)Cc1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C
InChI	1/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)/p+2/fC28H41N5O2S/h30-32H/q+2
InChI_3D	1S/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)/p+2
AuxInfo	1/1/N:23,24,25,27,1,2,3,4,14,15,16,17,20,21,18,19,5,6,7,26,28,9,10,11,22,12,8,13,29,30,33,32,31,34,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(34,35)/F:m/E:m/CRV:36.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5d6s9;d7s8;s3d4;s8;;;s14;s15;;;s18;s19;s14s15;;;;s11;s23;s24s25;s6d13;s7s13;s18s19s22;s16s17s26;s20s21s27;;;s12s28d34d35;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s32;s33;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;2.1705,5.0073,0;3.7779,5.6603,0;2.5489,4.076,0;4.1563,4.7291,0;4.301,7.6687,0;2.6496,8.2,0;4.6089,8.6255,0;2.9574,9.1568,0;2.787,5.7947,0;6.2693,10.8338,0;-5.2139,3.9958,0;-4.8439,2.6309,0;3.0029,2.2678,0;5.4218,10.303,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.3229,7.4606,0;3.5437,3.9322,0;3.9386,9.3742,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;1.836,5.3789,0;1.7468,4.7419,0;4.2667,5.7657,0;3.7586,6.16,0;2.0598,3.9721,0;2.5653,3.5763,0;4.493,4.3595,0;4.5793,4.9957,0;4.319,7.169,0;4.7963,7.6001,0;2.2072,8.433,0;2.3436,7.8045,0;5.0506,8.3912,0;4.9171,9.0192,0;2.9366,9.6563,0;2.462,9.224,0;2.3453,6.029,0;6.5347,10.41,0;6.0039,11.2576,0;6.693,11.0992,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;2.5273,2.4224,0;3.4784,2.1133,0;5.1564,10.7268,0;5.6871,9.8793,0;-4.0977,3.9321,0;2.8483,-.7881,0;3.9861,3.6992,0;3.749,9.8369,0;
Duplicates	CHEMBL5188172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p7.sdf