CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187791_p7 (2529727)

Formula C₄₀H₇₀N₂O₂S

MW 643.07

InChIKey VJFPHIGHVDYTNL-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 22

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 12.64

logP 8.75

PSA 76.98

MR 202.656

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.56758

PM7_Total_Energy_ev -6985.52011

PM7_Electronic_Energy_ev -93948.95222

PM7_Dipole_Debye 15.00781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.991

PM7_LUMO_Energy_ev -4.875

PM7_COSMO_Area_square_ang 627.67

PM7_COSMO_Volue_cubic_ang 939.2

PM7_Electron_Affinity_ev 4.875

PM7_Ionization_Energy_ev 11.991

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -8.433

PM7_Electronigativity_ev 8.433

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 9.993744940978077

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

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCC[NH2+]CC)C(C)(C)CC(C)(C)C)OCCCC[NH2+]CC

Canonical_SMILES CC[NH2+]CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH2+]CC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C

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

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

AuxInfo 1/1/N:13,14,19,20,21,22,23,24,15,16,17,18,31,32,25,26,27,28,1,2,3,4,33,34,35,36,5,6,29,30,7,8,9,10,11,12,39,40,37,38,41,42,43,44,45/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;;;;;;;;;;;;;;;s25;s26;;;s13;s14;s25;s26;s27;s28;s7s15s16s29;s8s17s18s30;s19s20s21s29;s22s23s24s30;s31s33;s32s34;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;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;-2.4063,9.3732,0;.0281,12.0181,0;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;-2.3945,5.3732,0;.0163,8.0181,0;-2.3915,4.3732,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-2.4033,8.3732,0;.0251,11.0181,0;-2.3974,6.3732,0;.0192,9.0181,0;-2.3886,3.3732,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-2.4004,7.3732,0;.0222,10.0181,0;-2.3856,2.3732,0;.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;-2.9063,9.3717,0;-1.9063,9.3747,0;-2.4077,9.8732,0;.5281,12.0166,0;-.4719,12.0195,0;.0295,12.5181,0;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;-1.8945,5.3747,0;-2.8945,5.3717,0;.5163,8.0166,0;-.4837,8.0195,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-.4867,7.0195,0;.5133,7.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-1.9033,8.3747,0;-2.9033,8.3717,0;-.4749,11.0195,0;.5251,11.0166,0;-1.8974,6.3747,0;-2.8974,6.3717,0;.5192,9.0166,0;-.4808,9.0195,0;-2.8886,3.3717,0;-1.8886,3.3747,0;-.4896,6.0196,0;.5104,6.0166,0;-1.9004,7.3747,0;-.4778,10.0195,0;-2.9004,7.3717,0;.5222,10.0166,0;

Duplicates CHEMBL5187791_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187791_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187791_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187791_p7.sdf

Formula	C₄₀H₇₀N₂O₂S
MW	643.07
InChIKey	VJFPHIGHVDYTNL-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	22
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	12.64
logP	8.75
PSA	76.98
MR	202.656
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.56758
PM7_Total_Energy_ev	-6985.52011
PM7_Electronic_Energy_ev	-93948.95222
PM7_Dipole_Debye	15.00781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.991
PM7_LUMO_Energy_ev	-4.875
PM7_COSMO_Area_square_ang	627.67
PM7_COSMO_Volue_cubic_ang	939.2
PM7_Electron_Affinity_ev	4.875
PM7_Ionization_Energy_ev	11.991
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-8.433
PM7_Electronigativity_ev	8.433
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	9.993744940978077
OPENEYE_Name	ethyl-[4-[2-[2-[4-(ethylammonio)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl]ammonium
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCC[NH2+]CC)C(C)(C)CC(C)(C)C)OCCCC[NH2+]CC
Canonical_SMILES	CC[NH2+]CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH2+]CC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
InChI	1/C40H68N2O2S/c1-13-41-23-15-17-25-43-33-21-19-31(39(9,10)29-37(3,4)5)27-35(33)45-36-28-32(40(11,12)30-38(6,7)8)20-22-34(36)44-26-18-16-24-42-14-2/h19-22,27-28,41-42H,13-18,23-26,29-30H2,1-12H3/p+2/fC40H70N2O2S/h41-42H/q+2
InChI_3D	1S/C40H68N2O2S/c1-13-41-23-15-17-25-43-33-21-19-31(39(9,10)29-37(3,4)5)27-35(33)45-36-28-32(40(11,12)30-38(6,7)8)20-22-34(36)44-26-18-16-24-42-14-2/h19-22,27-28,41-42H,13-18,23-26,29-30H2,1-12H3/p+2
AuxInfo	1/1/N:13,14,19,20,21,22,23,24,15,16,17,18,31,32,25,26,27,28,1,2,3,4,33,34,35,36,5,6,29,30,7,8,9,10,11,12,39,40,37,38,41,42,43,44,45/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;;;;;;;;;;;;;;;s25;s26;;;s13;s14;s25;s26;s27;s28;s7s15s16s29;s8s17s18s30;s19s20s21s29;s22s23s24s30;s31s33;s32s34;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s41;s42;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;-2.4063,9.3732,0;.0281,12.0181,0;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;-2.3945,5.3732,0;.0163,8.0181,0;-2.3915,4.3732,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-2.4033,8.3732,0;.0251,11.0181,0;-2.3974,6.3732,0;.0192,9.0181,0;-2.3886,3.3732,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-2.4004,7.3732,0;.0222,10.0181,0;-2.3856,2.3732,0;.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;-2.9063,9.3717,0;-1.9063,9.3747,0;-2.4077,9.8732,0;.5281,12.0166,0;-.4719,12.0195,0;.0295,12.5181,0;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;-1.8945,5.3747,0;-2.8945,5.3717,0;.5163,8.0166,0;-.4837,8.0195,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-.4867,7.0195,0;.5133,7.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-1.9033,8.3747,0;-2.9033,8.3717,0;-.4749,11.0195,0;.5251,11.0166,0;-1.8974,6.3747,0;-2.8974,6.3717,0;.5192,9.0166,0;-.4808,9.0195,0;-2.8886,3.3717,0;-1.8886,3.3747,0;-.4896,6.0196,0;.5104,6.0166,0;-1.9004,7.3747,0;-.4778,10.0195,0;-2.9004,7.3717,0;.5222,10.0166,0;
Duplicates	CHEMBL5187791_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187791_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187791_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187791_p7.sdf