CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06708_s0_p0 (6033)

Formula C₃₀H₃₂Cl₃NO

MW 528.95

InChIKey DYLGFOYVTXJFJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.88

logP 9.1517

PSA 23.47

MR 152.61

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.37428

PM7_Total_Energy_ev -5398.56631

PM7_Electronic_Energy_ev -52139.65766

PM7_Dipole_Debye 4.54018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 523.35

PM7_COSMO_Volue_cubic_ang 638.05

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 3.5021442666152462

OPENEYE_Name (1~{R})-2-(dibutylamino)-1-[(9~{Z})-2,7-dichloro-9-[(4-chlorophenyl)methylene]fluoren-4-yl]ethanol

SMILES c1cc(cc2c1-c3c(cc(cc3C(CN(CCCC)CCCC)O)Cl)C2=Cc4ccc(cc4)Cl)Cl

Canonical_SMILES CCCCN(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

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/b25-15-/t29-/m0/s1

AuxInfo 1/0/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)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.3267,-7.0278,0;-1.2424,-4.8263,0;4.6645,-6.2785,0;-.2624,-4.6274,0;4.0022,-5.5293,0;.7177,-4.4285,0;3.34,-4.78,0;1.6977,-4.2296,0;2.9955,-3.0825,0;3.3132,-2.1344,0;2.6777,-4.0307,0;4.2614,-2.4521,0;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;5.7014,-6.6967,0;4.9521,-7.3589,0;5.6579,-7.4025,0;-1.3418,-4.3363,0;-1.1429,-5.3163,0;-1.7324,-4.9257,0;4.2898,-6.6097,0;5.0391,-5.9474,0;-.1629,-5.1174,0;-.3618,-4.1374,0;3.6276,-5.8604,0;4.3769,-5.1981,0;.6182,-3.9385,0;.8171,-4.9185,0;2.9653,-5.1111,0;3.7146,-4.4489,0;1.5982,-3.7396,0;1.7971,-4.7196,0;3.4696,-3.2414,0;2.5214,-2.9237,0;2.8391,-1.9755,0;4.3608,-2.9421,0;

Duplicates DB06708_s0_p0;DB13085_m1_s0_p0;DB13085_m3_s0_p0;DB13085_m4_s0_p0;DB13085_m5_s0_p0;DB13085_m6_s0_p0;DB13085_m7_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p0.sdf

Formula	C₃₀H₃₂Cl₃NO
MW	528.95
InChIKey	DYLGFOYVTXJFJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.88
logP	9.1517
PSA	23.47
MR	152.61
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.37428
PM7_Total_Energy_ev	-5398.56631
PM7_Electronic_Energy_ev	-52139.65766
PM7_Dipole_Debye	4.54018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	523.35
PM7_COSMO_Volue_cubic_ang	638.05
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	3.5021442666152462
OPENEYE_Name	(1~{R})-2-(dibutylamino)-1-[(9~{Z})-2,7-dichloro-9-[(4-chlorophenyl)methylene]fluoren-4-yl]ethanol
SMILES	c1cc(cc2c1-c3c(cc(cc3C(CN(CCCC)CCCC)O)Cl)C2=Cc4ccc(cc4)Cl)Cl
Canonical_SMILES	CCCCN(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
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/b25-15-/t29-/m0/s1
AuxInfo	1/0/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)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.3267,-7.0278,0;-1.2424,-4.8263,0;4.6645,-6.2785,0;-.2624,-4.6274,0;4.0022,-5.5293,0;.7177,-4.4285,0;3.34,-4.78,0;1.6977,-4.2296,0;2.9955,-3.0825,0;3.3132,-2.1344,0;2.6777,-4.0307,0;4.2614,-2.4521,0;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;5.7014,-6.6967,0;4.9521,-7.3589,0;5.6579,-7.4025,0;-1.3418,-4.3363,0;-1.1429,-5.3163,0;-1.7324,-4.9257,0;4.2898,-6.6097,0;5.0391,-5.9474,0;-.1629,-5.1174,0;-.3618,-4.1374,0;3.6276,-5.8604,0;4.3769,-5.1981,0;.6182,-3.9385,0;.8171,-4.9185,0;2.9653,-5.1111,0;3.7146,-4.4489,0;1.5982,-3.7396,0;1.7971,-4.7196,0;3.4696,-3.2414,0;2.5214,-2.9237,0;2.8391,-1.9755,0;4.3608,-2.9421,0;
Duplicates	DB06708_s0_p0;DB13085_m1_s0_p0;DB13085_m3_s0_p0;DB13085_m4_s0_p0;DB13085_m5_s0_p0;DB13085_m6_s0_p0;DB13085_m7_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06708_s0_p0.sdf