CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15075 (12218)

Formula C₃₅H₄₈Cl₅NO₄

MW 724.03

InChIKey ZJUUIXYKTPSIOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.78

logP 12.1491

PSA 57.65

MR 188.491

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.38544

PM7_Total_Energy_ev -7649.9102

PM7_Electronic_Energy_ev -82197.45743

PM7_Dipole_Debye 2.91005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -1.765

PM7_COSMO_Area_square_ang 661.44

PM7_COSMO_Volue_cubic_ang 847.53

PM7_Electron_Affinity_ev 1.765

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -5.6135

PM7_Electronigativity_ev 5.6135

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 4.093982363258412

OPENEYE_Name [3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridyl] [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] carbonate

SMILES c1(c(c(nc(c1Cl)OC)C(Cl)(Cl)Cl)Cl)OC(=O)OC2CC3=CCC4C(C3(CC2)C)CCC5(C4CCC5C(C)CCCC(C)C)C

Canonical_SMILES COc1nc(c(c(c1Cl)OC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)Cl)C(Cl)(Cl)Cl

InChI 1/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3

InChI_3D 1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1

AuxInfo 1/0/N:27,28,26,24,25,29,30,32,31,6,9,13,11,14,12,15,16,10,34,33,7,21,17,20,19,18,2,3,1,4,5,8,22,23,35,41,42,43,44,45,36,37,39,40,38/E:(1,2)(38,39,40)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s6;s7;;;s11;;s14;s12;s9;s12s17;s11s17;s13;s10s14;s7s15s18;s16s19s20;s22;s23;;;;;;s30;s30;s20s26s31;s27s28s32;s4;d4s5;d8;s1s8;s5s29;s8s21;s2;s3;s35;s35;s35;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0514,-1.3159,0;-3.7101,-2.2558,0;-.866,-1.5,0;-5.0405,-1.138,0;-2.7247,-2.4352,0;-8.0106,-.6022,0;-5.9908,-3.629,0;-8.6624,-1.3739,0;-3.0295,-4.1441,0;-4.0204,-3.9733,0;-6.9868,-3.4491,0;-5.6888,-1.9058,0;-5.3453,-2.8557,0;-6.6785,-1.7275,0;-8.3236,-2.3284,0;-2.3816,-3.375,0;-4.357,-3.0257,0;-7.3302,-2.4991,0;-3.3729,-3.2036,0;-7.6728,-1.5596,0;-9.3231,-4.0787,0;-7.322,-8.0781,0;-9.322,-8.0787,0;1.7379,3.0001,0;-8.3226,-6.0784,0;-8.3229,-5.0784,0;-8.3223,-7.0784,0;-8.3231,-4.0784,0;-8.322,-8.0784,0;-1.735,2.0001,0;0,2.0104,0;-1.7321,-1,0;0,-1,0;1.735,2.0001,0;-.866,-2.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;-3.7292,-.9336,0;-5.4728,-.8866,0;-4.868,-.6687,0;-2.723,-1.9352,0;-2.2322,-2.349,0;-8.3926,-.2796,0;-7.688,-.2202,0;-5.5577,-3.8788,0;-6.1627,-4.0985,0;-9.097,-1.6211,0;-8.982,-.9893,0;-2.5964,-4.3941,0;-3.1995,-4.6143,0;-4.0204,-4.4733,0;-4.5132,-4.0582,0;-6.9885,-3.9491,0;-7.4794,-3.5345,0;-6.0113,-2.2878,0;-5.0243,-2.4723,0;-6.4656,-1.2751,0;-8.8163,-2.4133,0;-2.0605,-3.7583,0;-3.284,-2.7115,0;-3.4618,-3.6956,0;-2.8809,-3.2925,0;-7.203,-1.3883,0;-8.1425,-1.7308,0;-7.844,-1.0898,0;-9.323,-4.5787,0;-9.3233,-3.5787,0;-9.8231,-4.0788,0;-7.3222,-7.5781,0;-7.3219,-8.5781,0;-6.822,-8.078,0;-9.3222,-7.5787,0;-9.3219,-8.5787,0;-9.822,-8.0788,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-8.8226,-6.0785,0;-7.8226,-6.0783,0;-8.8229,-5.0785,0;-7.8229,-5.0783,0;-7.8223,-7.0783,0;-8.8223,-7.0785,0;-7.8231,-4.0783,0;-8.3219,-8.5784,0;

Duplicates DB15075

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15075.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15075.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15075.sdf

Formula	C₃₅H₄₈Cl₅NO₄
MW	724.03
InChIKey	ZJUUIXYKTPSIOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.78
logP	12.1491
PSA	57.65
MR	188.491
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.38544
PM7_Total_Energy_ev	-7649.9102
PM7_Electronic_Energy_ev	-82197.45743
PM7_Dipole_Debye	2.91005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-1.765
PM7_COSMO_Area_square_ang	661.44
PM7_COSMO_Volue_cubic_ang	847.53
PM7_Electron_Affinity_ev	1.765
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-5.6135
PM7_Electronigativity_ev	5.6135
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	4.093982363258412
OPENEYE_Name	[3,5-dichloro-2-methoxy-6-(trichloromethyl)-4-pyridyl] [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] carbonate
SMILES	c1(c(c(nc(c1Cl)OC)C(Cl)(Cl)Cl)Cl)OC(=O)OC2CC3=CCC4C(C3(CC2)C)CCC5(C4CCC5C(C)CCCC(C)C)C
Canonical_SMILES	COc1nc(c(c(c1Cl)OC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)Cl)C(Cl)(Cl)Cl
InChI	1/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3
InChI_3D	1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1
AuxInfo	1/0/N:27,28,26,24,25,29,30,32,31,6,9,13,11,14,12,15,16,10,34,33,7,21,17,20,19,18,2,3,1,4,5,8,22,23,35,41,42,43,44,45,36,37,39,40,38/E:(1,2)(38,39,40)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s6;s7;;;s11;;s14;s12;s9;s12s17;s11s17;s13;s10s14;s7s15s18;s16s19s20;s22;s23;;;;;;s30;s30;s20s26s31;s27s28s32;s4;d4s5;d8;s1s8;s5s29;s8s21;s2;s3;s35;s35;s35;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0514,-1.3159,0;-3.7101,-2.2558,0;-.866,-1.5,0;-5.0405,-1.138,0;-2.7247,-2.4352,0;-8.0106,-.6022,0;-5.9908,-3.629,0;-8.6624,-1.3739,0;-3.0295,-4.1441,0;-4.0204,-3.9733,0;-6.9868,-3.4491,0;-5.6888,-1.9058,0;-5.3453,-2.8557,0;-6.6785,-1.7275,0;-8.3236,-2.3284,0;-2.3816,-3.375,0;-4.357,-3.0257,0;-7.3302,-2.4991,0;-3.3729,-3.2036,0;-7.6728,-1.5596,0;-9.3231,-4.0787,0;-7.322,-8.0781,0;-9.322,-8.0787,0;1.7379,3.0001,0;-8.3226,-6.0784,0;-8.3229,-5.0784,0;-8.3223,-7.0784,0;-8.3231,-4.0784,0;-8.322,-8.0784,0;-1.735,2.0001,0;0,2.0104,0;-1.7321,-1,0;0,-1,0;1.735,2.0001,0;-.866,-2.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;-3.7292,-.9336,0;-5.4728,-.8866,0;-4.868,-.6687,0;-2.723,-1.9352,0;-2.2322,-2.349,0;-8.3926,-.2796,0;-7.688,-.2202,0;-5.5577,-3.8788,0;-6.1627,-4.0985,0;-9.097,-1.6211,0;-8.982,-.9893,0;-2.5964,-4.3941,0;-3.1995,-4.6143,0;-4.0204,-4.4733,0;-4.5132,-4.0582,0;-6.9885,-3.9491,0;-7.4794,-3.5345,0;-6.0113,-2.2878,0;-5.0243,-2.4723,0;-6.4656,-1.2751,0;-8.8163,-2.4133,0;-2.0605,-3.7583,0;-3.284,-2.7115,0;-3.4618,-3.6956,0;-2.8809,-3.2925,0;-7.203,-1.3883,0;-8.1425,-1.7308,0;-7.844,-1.0898,0;-9.323,-4.5787,0;-9.3233,-3.5787,0;-9.8231,-4.0788,0;-7.3222,-7.5781,0;-7.3219,-8.5781,0;-6.822,-8.078,0;-9.3222,-7.5787,0;-9.3219,-8.5787,0;-9.822,-8.0788,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-8.8226,-6.0785,0;-7.8226,-6.0783,0;-8.8229,-5.0785,0;-7.8229,-5.0783,0;-7.8223,-7.0783,0;-8.8223,-7.0785,0;-7.8231,-4.0783,0;-8.3219,-8.5784,0;
Duplicates	DB15075
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15075.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15075.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15075.sdf