CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188645 (102954)

Formula C₃₀H₃₅NO₂S

MW 473.67

InChIKey HWOSGDBWXPFWHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

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 8.6

logP 8.5435

PSA 47.45

MR 144.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.62393

PM7_Total_Energy_ev -5111.22145

PM7_Electronic_Energy_ev -53284.34638

PM7_Dipole_Debye 5.383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 449.47

PM7_COSMO_Volue_cubic_ang 608.66

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.6150909407886394

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

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)C)Cc4c(cccc4CCCC)CCCC

Canonical_SMILES CCCCc1cccc(c1Cc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C)CCCC

InChI 1/C30H35NO2S/c1-4-6-11-24-13-10-14-25(12-7-5-2)29(24)21-26-22-31(30-16-9-8-15-28(26)30)34(32,33)27-19-17-23(3)18-20-27/h8-10,13-20,22H,4-7,11-12,21H2,1-3H3

InChI_3D 1S/C30H35NO2S/c1-4-6-11-24-13-10-14-25(12-7-5-2)29(24)21-26-22-31(30-16-9-8-15-28(26)30)34(32,33)27-19-17-23(3)18-20-27/h8-10,13-20,22H,4-7,11-12,21H2,1-3H3

AuxInfo 1/0/N:22,23,21,27,28,29,30,1,2,3,25,26,5,6,4,9,7,8,10,11,24,12,14,15,16,17,20,13,18,19,31,32,33,34/E:(1,2)(4,5)(6,7)(11,12)(13,14)(17,18)(19,20)(24,25)(32,33)/CRV:34.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;s7d8;s5;d6;d12s13;d15s16;d9s13;s10d11;s14;;;s17s18;s15;s16;s22;s23;s25s27;s26s28;s12s19;;;s20s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;0,1.0058,0;3.9329,-4.1267,0;.868,-.4978,0;4.6042,-3.3855,0;2.9541,-3.9216,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;4.2937,-2.4295,0;2.6435,-2.9655,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;3.3118,3.219,0;4.242,6.0821,0;6.9791,.5351,0;-1.2714,-2.1452,0;3.0028,-1.2636,0;4.965,-1.6883,0;1.6648,-2.7605,0;6.3077,-.2061,0;-.2927,-2.3503,0;5.6364,-.9472,0;.6861,-2.5554,0;2.6938,1.3169,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0874,-4.6022,0;.8677,-.9978,0;5.0932,-3.4902,0;2.6201,-4.2936,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;6.6085,.8707,0;7.3497,.1994,0;7.3148,.9056,0;-1.374,-2.6346,0;-1.1689,-1.6559,0;-1.7608,-2.0427,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.5944,-1.3527,0;5.3356,-2.024,0;1.5623,-3.2498,0;1.7673,-2.2711,0;6.6783,-.5417,0;5.9372,.1296,0;-.1902,-1.8609,0;-.3952,-2.8397,0;5.2658,-.6115,0;6.0069,-1.2829,0;.5835,-3.0448,0;.7886,-2.066,0;

Duplicates ChEBI188645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188645.sdf

Formula	C₃₀H₃₅NO₂S
MW	473.67
InChIKey	HWOSGDBWXPFWHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
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	8.6
logP	8.5435
PSA	47.45
MR	144.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.62393
PM7_Total_Energy_ev	-5111.22145
PM7_Electronic_Energy_ev	-53284.34638
PM7_Dipole_Debye	5.383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	449.47
PM7_COSMO_Volue_cubic_ang	608.66
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.6150909407886394
OPENEYE_Name	3-[(2,6-dibutylphenyl)methyl]-1-(p-tolylsulfonyl)indole
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)C)Cc4c(cccc4CCCC)CCCC
Canonical_SMILES	CCCCc1cccc(c1Cc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C)CCCC
InChI	1/C30H35NO2S/c1-4-6-11-24-13-10-14-25(12-7-5-2)29(24)21-26-22-31(30-16-9-8-15-28(26)30)34(32,33)27-19-17-23(3)18-20-27/h8-10,13-20,22H,4-7,11-12,21H2,1-3H3
InChI_3D	1S/C30H35NO2S/c1-4-6-11-24-13-10-14-25(12-7-5-2)29(24)21-26-22-31(30-16-9-8-15-28(26)30)34(32,33)27-19-17-23(3)18-20-27/h8-10,13-20,22H,4-7,11-12,21H2,1-3H3
AuxInfo	1/0/N:22,23,21,27,28,29,30,1,2,3,25,26,5,6,4,9,7,8,10,11,24,12,14,15,16,17,20,13,18,19,31,32,33,34/E:(1,2)(4,5)(6,7)(11,12)(13,14)(17,18)(19,20)(24,25)(32,33)/CRV:34.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;s7d8;s5;d6;d12s13;d15s16;d9s13;s10d11;s14;;;s17s18;s15;s16;s22;s23;s25s27;s26s28;s12s19;;;s20s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;0,1.0058,0;3.9329,-4.1267,0;.868,-.4978,0;4.6042,-3.3855,0;2.9541,-3.9216,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;3.933,5.131,0;4.2937,-2.4295,0;2.6435,-2.9655,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;3.3118,3.219,0;4.242,6.0821,0;6.9791,.5351,0;-1.2714,-2.1452,0;3.0028,-1.2636,0;4.965,-1.6883,0;1.6648,-2.7605,0;6.3077,-.2061,0;-.2927,-2.3503,0;5.6364,-.9472,0;.6861,-2.5554,0;2.6938,1.3169,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0874,-4.6022,0;.8677,-.9978,0;5.0932,-3.4902,0;2.6201,-4.2936,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;6.6085,.8707,0;7.3497,.1994,0;7.3148,.9056,0;-1.374,-2.6346,0;-1.1689,-1.6559,0;-1.7608,-2.0427,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.5944,-1.3527,0;5.3356,-2.024,0;1.5623,-3.2498,0;1.7673,-2.2711,0;6.6783,-.5417,0;5.9372,.1296,0;-.1902,-1.8609,0;-.3952,-2.8397,0;5.2658,-.6115,0;6.0069,-1.2829,0;.5835,-3.0448,0;.7886,-2.066,0;
Duplicates	ChEBI188645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188645.sdf