CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12832 (10603)

Formula C₃₅H₄₅Cl₂NO₆

MW 646.65

InChIKey HFVNWDWLWUCIHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 5.4154

PSA 104.14

MR 174.312

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.42624

PM7_Total_Energy_ev -7398.73468

PM7_Electronic_Energy_ev -85978.28618

PM7_Dipole_Debye 4.97937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 557.89

PM7_COSMO_Volue_cubic_ang 780.22

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.4800413088065634

OPENEYE_Name [2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

SMILES c1cc(ccc1CCCC(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC54C)O)C)O)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)CCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCCl

InChI 1/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3

InChI_3D 1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1

AuxInfo 1/0/N:26,27,31,28,30,1,2,14,3,4,15,7,16,9,17,34,35,32,33,8,18,29,5,10,6,11,19,20,22,12,13,21,23,25,24,43,44,36,37,40,38,39,41,42/E:(6,7)(9,10)(16,17)(18,19)(36,37)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;;s10;s14;;s16;;s15;s16s19;s19;s18s21;s9s10s21;s12s17;s18s20s24;s23;s25;s5;s12;s13;s28s30;;;s32;s33;s6s32s33;d11;d12;d13;s22;s24;s13s29;s34;s35;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;/rC:2.3352,10.3566,0;3.9667,10.9469,0;1.9932,11.3018,0;3.6247,11.8921,0;3.3202,10.1839,0;2.6362,12.0744,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.6605,9.2436,0;6.0059,5.3067,0;4.3409,7.3629,0;4.0007,8.3032,0;1.3115,13.1902,0;2.9402,13.7795,0;.327,13.3657,0;3.5845,14.5443,0;2.296,13.0147,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6657,6.247,0;-.6574,13.5413,0;4.2287,15.3092,0;2.0137,9.9737,0;4.4588,10.8584,0;1.5007,11.3881,0;3.948,12.2736,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1306,9.4137,0;3.1903,9.0734,0;5.5357,5.1366,0;6.4761,5.4768,0;3.8708,7.1928,0;4.8111,7.533,0;4.4709,8.4733,0;3.5305,8.1331,0;1.3993,13.6825,0;1.2238,12.698,0;3.3226,13.4574,0;2.5578,14.1016,0;.4148,13.858,0;.2393,12.8735,0;3.9669,14.2222,0;3.2021,14.8665,0;1.5057,4.2509,0;4.7442,4.2627,0;

Duplicates DB12832

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12832.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12832.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12832.sdf

Formula	C₃₅H₄₅Cl₂NO₆
MW	646.65
InChIKey	HFVNWDWLWUCIHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	5.4154
PSA	104.14
MR	174.312
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.42624
PM7_Total_Energy_ev	-7398.73468
PM7_Electronic_Energy_ev	-85978.28618
PM7_Dipole_Debye	4.97937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	557.89
PM7_COSMO_Volue_cubic_ang	780.22
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.4800413088065634
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILES	c1cc(ccc1CCCC(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC54C)O)C)O)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)CCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCCl
InChI	1/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3
InChI_3D	1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1
AuxInfo	1/0/N:26,27,31,28,30,1,2,14,3,4,15,7,16,9,17,34,35,32,33,8,18,29,5,10,6,11,19,20,22,12,13,21,23,25,24,43,44,36,37,40,38,39,41,42/E:(6,7)(9,10)(16,17)(18,19)(36,37)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;;s10;s14;;s16;;s15;s16s19;s19;s18s21;s9s10s21;s12s17;s18s20s24;s23;s25;s5;s12;s13;s28s30;;;s32;s33;s6s32s33;d11;d12;d13;s22;s24;s13s29;s34;s35;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;/rC:2.3352,10.3566,0;3.9667,10.9469,0;1.9932,11.3018,0;3.6247,11.8921,0;3.3202,10.1839,0;2.6362,12.0744,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.6605,9.2436,0;6.0059,5.3067,0;4.3409,7.3629,0;4.0007,8.3032,0;1.3115,13.1902,0;2.9402,13.7795,0;.327,13.3657,0;3.5845,14.5443,0;2.296,13.0147,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6657,6.247,0;-.6574,13.5413,0;4.2287,15.3092,0;2.0137,9.9737,0;4.4588,10.8584,0;1.5007,11.3881,0;3.948,12.2736,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1306,9.4137,0;3.1903,9.0734,0;5.5357,5.1366,0;6.4761,5.4768,0;3.8708,7.1928,0;4.8111,7.533,0;4.4709,8.4733,0;3.5305,8.1331,0;1.3993,13.6825,0;1.2238,12.698,0;3.3226,13.4574,0;2.5578,14.1016,0;.4148,13.858,0;.2393,12.8735,0;3.9669,14.2222,0;3.2021,14.8665,0;1.5057,4.2509,0;4.7442,4.2627,0;
Duplicates	DB12832
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12832.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12832.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12832.sdf