CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06708_s0_p7 (6034)

Formula C₃₀H₃₃Cl₃NO

MW 529.96

InChIKey DYLGFOYVTXJFJP-BLQHMKBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.88

logP 7.7346

PSA 24.67

MR 153.868

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.53719

PM7_Total_Energy_ev -5406.14989

PM7_Electronic_Energy_ev -52924.93038

PM7_Dipole_Debye 19.66097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.483

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 519.06

PM7_COSMO_Volue_cubic_ang 639.46

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 11.483

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.6115

PM7_Electronigativity_ev 7.6115

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 7.482233275216324

OPENEYE_Name dibutyl-[(2~{R})-2-[(9~{Z})-2,7-dichloro-9-[(4-chlorophenyl)methylene]fluoren-4-yl]-2-hydroxy-ethyl]ammonium

SMILES c1cc(cc2c1-c3c(cc(cc3C(C[NH+](CCCC)CCCC)O)Cl)C2=Cc4ccc(cc4)Cl)Cl

Canonical_SMILES CCCC[NH+](C[C@@H](c1cc(Cl)cc2c1c1ccc(cc1/C/2=C/c1ccc(cc1)Cl)Cl)O)CCCC

InChI 1/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/p+1/fC30H33Cl3NO/h34H/q+1

InChI_3D 1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/p+1/b25-15-/t29-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,2,3,5,6,4,1,27,28,20,7,8,9,29,14,16,17,18,10,19,12,13,15,30,11,33,34,35,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1;s10;s7d10;d8s11;s2d3;s9d11;s5d6;s4d7;s8d9;s12s13;s14w19;;;s21;s22;s23;s24;s25;s26;;s15s29;s27s28s29;s30;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s31;/rC:1.2916,-1.175,0;3.3252,4.3732,0;4.1948,2.8719,0;.3065,-.9587,0;4.1951,4.877,0;5.0646,3.3757,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.3295,3.3732,0;3.631,-1.1862,0;5.0692,4.3808,0;;4.9434,-.0258,0;2.4666,1.122,0;2.4642,2.872,0;6.4704,-5.3018,0;.7762,-6.5574,0;5.5222,-4.984,0;1.7244,-6.8752,0;4.574,-4.6662,0;2.0422,-5.927,0;3.6259,-4.3485,0;2.3599,-4.9789,0;2.9955,-3.0825,0;3.3132,-2.1344,0;2.6777,-4.0307,0;2.3651,-1.8166,0;5.9345,4.882,0;-.9769,.2139,0;5.9234,.1734,0;1.4445,-1.651,0;2.8915,4.622,0;4.1948,2.3719,0;-.0302,-1.3284,0;4.1929,5.377,0;5.4973,3.125,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;2.0308,3.1214,0;6.6293,-4.8277,0;6.3115,-5.7759,0;6.9445,-5.4607,0;.6174,-7.0315,0;.9351,-6.0834,0;.3022,-6.3986,0;5.3633,-5.4581,0;5.6811,-4.5099,0;2.1985,-7.0341,0;1.5655,-7.3493,0;4.4152,-5.1403,0;4.7329,-4.1922,0;1.5681,-5.7682,0;2.5163,-6.0859,0;3.467,-4.8226,0;3.7848,-3.8744,0;1.8859,-4.82,0;2.834,-5.1378,0;2.5214,-2.9237,0;3.4696,-3.2414,0;3.7873,-2.2933,0;2.2656,-1.3266,0;2.2036,-3.8718,0;

Duplicates DB06708_s0_p7;DB13085_m1_s0_p7;DB13085_m3_s0_p7;DB13085_m4_s0_p7;DB13085_m5_s0_p7;DB13085_m6_s0_p7;DB13085_m7_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p7.sdf

Formula	C₃₀H₃₃Cl₃NO
MW	529.96
InChIKey	DYLGFOYVTXJFJP-BLQHMKBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.88
logP	7.7346
PSA	24.67
MR	153.868
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.53719
PM7_Total_Energy_ev	-5406.14989
PM7_Electronic_Energy_ev	-52924.93038
PM7_Dipole_Debye	19.66097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.483
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	519.06
PM7_COSMO_Volue_cubic_ang	639.46
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	11.483
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.6115
PM7_Electronigativity_ev	7.6115
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	7.482233275216324
OPENEYE_Name	dibutyl-[(2~{R})-2-[(9~{Z})-2,7-dichloro-9-[(4-chlorophenyl)methylene]fluoren-4-yl]-2-hydroxy-ethyl]ammonium
SMILES	c1cc(cc2c1-c3c(cc(cc3C(C[NH+](CCCC)CCCC)O)Cl)C2=Cc4ccc(cc4)Cl)Cl
Canonical_SMILES	CCCC[NH+](C[C@@H](c1cc(Cl)cc2c1c1ccc(cc1/C/2=C/c1ccc(cc1)Cl)Cl)O)CCCC
InChI	1/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/p+1/fC30H33Cl3NO/h34H/q+1
InChI_3D	1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/p+1/b25-15-/t29-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,2,3,5,6,4,1,27,28,20,7,8,9,29,14,16,17,18,10,19,12,13,15,30,11,33,34,35,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1;s10;s7d10;d8s11;s2d3;s9d11;s5d6;s4d7;s8d9;s12s13;s14w19;;;s21;s22;s23;s24;s25;s26;;s15s29;s27s28s29;s30;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s31;/rC:1.2916,-1.175,0;3.3252,4.3732,0;4.1948,2.8719,0;.3065,-.9587,0;4.1951,4.877,0;5.0646,3.3757,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.3295,3.3732,0;3.631,-1.1862,0;5.0692,4.3808,0;;4.9434,-.0258,0;2.4666,1.122,0;2.4642,2.872,0;6.4704,-5.3018,0;.7762,-6.5574,0;5.5222,-4.984,0;1.7244,-6.8752,0;4.574,-4.6662,0;2.0422,-5.927,0;3.6259,-4.3485,0;2.3599,-4.9789,0;2.9955,-3.0825,0;3.3132,-2.1344,0;2.6777,-4.0307,0;2.3651,-1.8166,0;5.9345,4.882,0;-.9769,.2139,0;5.9234,.1734,0;1.4445,-1.651,0;2.8915,4.622,0;4.1948,2.3719,0;-.0302,-1.3284,0;4.1929,5.377,0;5.4973,3.125,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;2.0308,3.1214,0;6.6293,-4.8277,0;6.3115,-5.7759,0;6.9445,-5.4607,0;.6174,-7.0315,0;.9351,-6.0834,0;.3022,-6.3986,0;5.3633,-5.4581,0;5.6811,-4.5099,0;2.1985,-7.0341,0;1.5655,-7.3493,0;4.4152,-5.1403,0;4.7329,-4.1922,0;1.5681,-5.7682,0;2.5163,-6.0859,0;3.467,-4.8226,0;3.7848,-3.8744,0;1.8859,-4.82,0;2.834,-5.1378,0;2.5214,-2.9237,0;3.4696,-3.2414,0;3.7873,-2.2933,0;2.2656,-1.3266,0;2.2036,-3.8718,0;
Duplicates	DB06708_s0_p7;DB13085_m1_s0_p7;DB13085_m3_s0_p7;DB13085_m4_s0_p7;DB13085_m5_s0_p7;DB13085_m6_s0_p7;DB13085_m7_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p7.sdf