CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188617 (102923)

Formula C₃₁H₃₇NO₂S

MW 487.7

InChIKey ZKFNUGVVUOTVDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.89

logP 8.8519

PSA 47.45

MR 149.167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.45694

PM7_Total_Energy_ev -5261.36133

PM7_Electronic_Energy_ev -56056.89254

PM7_Dipole_Debye 5.42984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 464.6

PM7_COSMO_Volue_cubic_ang 641.47

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.5601743084016393

OPENEYE_Name 3-[(2,6-dibutylphenyl)methyl]-6-methyl-1-(p-tolylsulfonyl)indole

SMILES c1cc(c(c(c1)CCCC)Cc2cn(c3c2ccc(c3)C)S(=O)(=O)c4ccc(cc4)C)CCCC

Canonical_SMILES CCCCc1cccc(c1Cc1cn(c2c1ccc(c2)C)S(=O)(=O)c1ccc(cc1)C)CCCC

InChI 1/C31H37NO2S/c1-5-7-10-25-12-9-13-26(11-8-6-2)30(25)21-27-22-32(31-20-24(4)16-19-29(27)31)35(33,34)28-17-14-23(3)15-18-28/h9,12-20,22H,5-8,10-11,21H2,1-4H3

InChI_3D 1S/C31H37NO2S/c1-5-7-10-25-12-9-13-26(11-8-6-2)30(25)21-27-22-32(31-20-24(4)16-19-29(27)31)35(33,34)28-17-14-23(3)15-18-28/h9,12-20,22H,5-8,10-11,21H2,1-4H3

AuxInfo 1/0/N:23,24,21,22,28,29,30,31,1,26,27,3,4,6,7,5,8,9,2,10,25,11,13,14,15,16,17,20,12,18,19,32,33,34,35/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(25,26)(33,34)/CRV:35.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s7;;;s2;s6d7;s5d10;s3;d4;d11s12;d15s16;s10d12;s8d9;s13;s14;;;s17s18;s15;s16;s23;s24;s26s28;s27s29;s11s19;;;s20s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:3.9329,-4.1267,0;.868,-.4978,0;2.9541,-3.9216,0;4.6042,-3.3855,0;;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;0,1.0058,0;2.6436,-2.9655,0;4.2937,-2.4295,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;3.3118,3.219,0;4.242,6.0821,0;-.8675,1.5032,0;-1.2714,-2.1452,0;7.1884,-3.7024,0;3.0028,-1.2636,0;1.6648,-2.7605,0;4.965,-1.6883,0;-.2927,-2.3503,0;6.4473,-3.031,0;.6861,-2.5554,0;5.7062,-2.3597,0;2.6938,1.3169,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0874,-4.6022,0;.8677,-.9978,0;2.6201,-4.2936,0;5.0932,-3.4902,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;3.7858,.5023,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-1.374,-2.6346,0;-1.1689,-1.6559,0;-1.7608,-2.0427,0;6.8527,-4.073,0;7.5241,-3.3318,0;7.559,-4.0381,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.5623,-3.2498,0;1.7673,-2.2711,0;4.5944,-1.3527,0;5.3007,-1.3178,0;-.1902,-1.8609,0;-.3952,-2.8397,0;6.783,-2.6605,0;6.1116,-3.4016,0;.5835,-3.0448,0;.7886,-2.066,0;5.3705,-2.7303,0;6.0418,-1.9891,0;

Duplicates ChEBI188617

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188617.sdf

Formula	C₃₁H₃₇NO₂S
MW	487.7
InChIKey	ZKFNUGVVUOTVDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.89
logP	8.8519
PSA	47.45
MR	149.167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.45694
PM7_Total_Energy_ev	-5261.36133
PM7_Electronic_Energy_ev	-56056.89254
PM7_Dipole_Debye	5.42984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	464.6
PM7_COSMO_Volue_cubic_ang	641.47
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.5601743084016393
OPENEYE_Name	3-[(2,6-dibutylphenyl)methyl]-6-methyl-1-(p-tolylsulfonyl)indole
SMILES	c1cc(c(c(c1)CCCC)Cc2cn(c3c2ccc(c3)C)S(=O)(=O)c4ccc(cc4)C)CCCC
Canonical_SMILES	CCCCc1cccc(c1Cc1cn(c2c1ccc(c2)C)S(=O)(=O)c1ccc(cc1)C)CCCC
InChI	1/C31H37NO2S/c1-5-7-10-25-12-9-13-26(11-8-6-2)30(25)21-27-22-32(31-20-24(4)16-19-29(27)31)35(33,34)28-17-14-23(3)15-18-28/h9,12-20,22H,5-8,10-11,21H2,1-4H3
InChI_3D	1S/C31H37NO2S/c1-5-7-10-25-12-9-13-26(11-8-6-2)30(25)21-27-22-32(31-20-24(4)16-19-29(27)31)35(33,34)28-17-14-23(3)15-18-28/h9,12-20,22H,5-8,10-11,21H2,1-4H3
AuxInfo	1/0/N:23,24,21,22,28,29,30,31,1,26,27,3,4,6,7,5,8,9,2,10,25,11,13,14,15,16,17,20,12,18,19,32,33,34,35/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(25,26)(33,34)/CRV:35.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s7;;;s2;s6d7;s5d10;s3;d4;d11s12;d15s16;s10d12;s8d9;s13;s14;;;s17s18;s15;s16;s23;s24;s26s28;s27s29;s11s19;;;s20s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:3.9329,-4.1267,0;.868,-.4978,0;2.9541,-3.9216,0;4.6042,-3.3855,0;;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;0,1.0058,0;2.6436,-2.9655,0;4.2937,-2.4295,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;3.3118,3.219,0;4.242,6.0821,0;-.8675,1.5032,0;-1.2714,-2.1452,0;7.1884,-3.7024,0;3.0028,-1.2636,0;1.6648,-2.7605,0;4.965,-1.6883,0;-.2927,-2.3503,0;6.4473,-3.031,0;.6861,-2.5554,0;5.7062,-2.3597,0;2.6938,1.3169,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0874,-4.6022,0;.8677,-.9978,0;2.6201,-4.2936,0;5.0932,-3.4902,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;3.7858,.5023,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-1.374,-2.6346,0;-1.1689,-1.6559,0;-1.7608,-2.0427,0;6.8527,-4.073,0;7.5241,-3.3318,0;7.559,-4.0381,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.5623,-3.2498,0;1.7673,-2.2711,0;4.5944,-1.3527,0;5.3007,-1.3178,0;-.1902,-1.8609,0;-.3952,-2.8397,0;6.783,-2.6605,0;6.1116,-3.4016,0;.5835,-3.0448,0;.7886,-2.066,0;5.3705,-2.7303,0;6.0418,-1.9891,0;
Duplicates	ChEBI188617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188617.sdf