CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195104_p7 (2537779)

Formula C₄₀H₇₀N₂O₂S

MW 643.07

InChIKey JRIVZESZEVJASO-BUXWZBQONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 115

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 116

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 12.61

logP 7.8724

PSA 52.64

MR 202.844

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.97073

PM7_Total_Energy_ev -6985.02245

PM7_Electronic_Energy_ev -93090.30723

PM7_Dipole_Debye 17.66371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.894

PM7_LUMO_Energy_ev -5.218

PM7_COSMO_Area_square_ang 624.13

PM7_COSMO_Volue_cubic_ang 939.89

PM7_Electron_Affinity_ev 5.218

PM7_Ionization_Energy_ev 11.894

PM7_Energy_Gap_ev 6.676

PM7_Global_Hardness_ev 3.338

PM7_Global_Softness_ev 0.2995805871779509

PM7_Chemical_Potential_ev -8.556

PM7_Electronigativity_ev 8.556

PM7_Back_Donation_Energy_ev -0.8345

PM7_Electrophilicity_ev 10.965418813660875

OPENEYE_Name 4-[2-[2-[4-(dimethylammonio)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl-dimethyl-ammonium

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCC[NH+](C)C)C(C)(C)CC(C)(C)C)OCCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH+](C)C)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)C

InChI 1/C40H68N2O2S/c1-37(2,3)29-39(7,8)31-19-21-33(43-25-17-15-23-41(11)12)35(27-31)45-36-28-32(40(9,10)30-38(4,5)6)20-22-34(36)44-26-18-16-24-42(13)14/h19-22,27-28H,15-18,23-26,29-30H2,1-14H3/p+2/fC40H70N2O2S/h41-42H/q+2

InChI_3D 1S/C40H68N2O2S/c1-37(2,3)29-39(7,8)31-19-21-33(43-25-17-15-23-41(11)12)35(27-31)45-36-28-32(40(9,10)30-38(4,5)6)20-22-34(36)44-26-18-16-24-42(13)14/h19-22,27-28H,15-18,23-26,29-30H2,1-14H3/p+2

AuxInfo 1/1/N:17,18,19,20,21,22,13,14,15,16,23,24,25,26,27,28,29,30,1,2,3,4,33,34,35,36,5,6,31,32,7,8,9,10,11,12,39,40,37,38,41,42,43,44,45/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:115nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;;;s27;s28;;;s27;s28;s29;s30;s7s13s14s31;s8s15s16s32;s17s18s19s31;s20s21s22s32;s23s24s33;s25s26s34;s9s35;s10s36;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;-5.5552,-1.3772,0;-6.9223,-1.0152,0;1.0222,10.0151,0;.0251,11.0181,0;-4.3286,.4925,0;.0163,8.0181,0;-3.4641,.995,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-5.1932,-.0101,0;.0192,9.0181,0;-2.5995,1.4976,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-6.0577,-.5126,0;.0222,10.0181,0;-1.735,2.0001,0;.0074,5.0181,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-5.1229,-1.1259,0;-5.9874,-1.6284,0;-5.3039,-1.8094,0;-7.1736,-.5829,0;-6.671,-1.4474,0;-7.3545,-1.2665,0;1.0207,9.5151,0;1.0236,10.5151,0;1.5222,10.0136,0;.5251,11.0166,0;-.4749,11.0195,0;.0266,11.5181,0;-4.0774,.0602,0;-4.5799,.9248,0;.5163,8.0166,0;-.4837,8.0195,0;-3.7154,1.4273,0;-3.2128,.5628,0;.5133,7.0166,0;-.4867,7.0195,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-4.9419,-.4423,0;-5.4445,.4222,0;.5192,9.0166,0;-.4808,9.0195,0;-2.8508,1.9299,0;-2.3483,1.0653,0;.5104,6.0166,0;-.4896,6.0196,0;-6.309,-.0803,0;-.4778,10.0195,0;

Duplicates CHEMBL5195104_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195104_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195104_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195104_p7.sdf

Formula	C₄₀H₇₀N₂O₂S
MW	643.07
InChIKey	JRIVZESZEVJASO-BUXWZBQONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	115
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	116
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	12.61
logP	7.8724
PSA	52.64
MR	202.844
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.97073
PM7_Total_Energy_ev	-6985.02245
PM7_Electronic_Energy_ev	-93090.30723
PM7_Dipole_Debye	17.66371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.894
PM7_LUMO_Energy_ev	-5.218
PM7_COSMO_Area_square_ang	624.13
PM7_COSMO_Volue_cubic_ang	939.89
PM7_Electron_Affinity_ev	5.218
PM7_Ionization_Energy_ev	11.894
PM7_Energy_Gap_ev	6.676
PM7_Global_Hardness_ev	3.338
PM7_Global_Softness_ev	0.2995805871779509
PM7_Chemical_Potential_ev	-8.556
PM7_Electronigativity_ev	8.556
PM7_Back_Donation_Energy_ev	-0.8345
PM7_Electrophilicity_ev	10.965418813660875
OPENEYE_Name	4-[2-[2-[4-(dimethylammonio)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl-dimethyl-ammonium
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCC[NH+](C)C)C(C)(C)CC(C)(C)C)OCCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH+](C)C)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)C
InChI	1/C40H68N2O2S/c1-37(2,3)29-39(7,8)31-19-21-33(43-25-17-15-23-41(11)12)35(27-31)45-36-28-32(40(9,10)30-38(4,5)6)20-22-34(36)44-26-18-16-24-42(13)14/h19-22,27-28H,15-18,23-26,29-30H2,1-14H3/p+2/fC40H70N2O2S/h41-42H/q+2
InChI_3D	1S/C40H68N2O2S/c1-37(2,3)29-39(7,8)31-19-21-33(43-25-17-15-23-41(11)12)35(27-31)45-36-28-32(40(9,10)30-38(4,5)6)20-22-34(36)44-26-18-16-24-42(13)14/h19-22,27-28H,15-18,23-26,29-30H2,1-14H3/p+2
AuxInfo	1/1/N:17,18,19,20,21,22,13,14,15,16,23,24,25,26,27,28,29,30,1,2,3,4,33,34,35,36,5,6,31,32,7,8,9,10,11,12,39,40,37,38,41,42,43,44,45/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:115nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;;;s27;s28;;;s27;s28;s29;s30;s7s13s14s31;s8s15s16s32;s17s18s19s31;s20s21s22s32;s23s24s33;s25s26s34;s9s35;s10s36;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;-5.5552,-1.3772,0;-6.9223,-1.0152,0;1.0222,10.0151,0;.0251,11.0181,0;-4.3286,.4925,0;.0163,8.0181,0;-3.4641,.995,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-5.1932,-.0101,0;.0192,9.0181,0;-2.5995,1.4976,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-6.0577,-.5126,0;.0222,10.0181,0;-1.735,2.0001,0;.0074,5.0181,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-5.1229,-1.1259,0;-5.9874,-1.6284,0;-5.3039,-1.8094,0;-7.1736,-.5829,0;-6.671,-1.4474,0;-7.3545,-1.2665,0;1.0207,9.5151,0;1.0236,10.5151,0;1.5222,10.0136,0;.5251,11.0166,0;-.4749,11.0195,0;.0266,11.5181,0;-4.0774,.0602,0;-4.5799,.9248,0;.5163,8.0166,0;-.4837,8.0195,0;-3.7154,1.4273,0;-3.2128,.5628,0;.5133,7.0166,0;-.4867,7.0195,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-4.9419,-.4423,0;-5.4445,.4222,0;.5192,9.0166,0;-.4808,9.0195,0;-2.8508,1.9299,0;-2.3483,1.0653,0;.5104,6.0166,0;-.4896,6.0196,0;-6.309,-.0803,0;-.4778,10.0195,0;
Duplicates	CHEMBL5195104_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195104_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195104_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195104_p7.sdf