CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15585 (12526)

Formula C₃₀H₃₉NO₂

MW 445.64

InChIKey HFDGABTZPISMDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 6.4473

PSA 29.54

MR 136.107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.54277

PM7_Total_Energy_ev -4988.03453

PM7_Electronic_Energy_ev -52473.07266

PM7_Dipole_Debye 5.90482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.783

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 448.89

PM7_COSMO_Volue_cubic_ang 572.03

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 7.783

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.0275

PM7_Electronigativity_ev 4.0275

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 2.159600086539742

OPENEYE_Name (6~{R},8~{S},11~{R},13~{S},14~{S},17~{R})-11-[4-(dimethylamino)phenyl]-6,13-dimethyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-3-one

SMILES c1cc(ccc1C2C3=C4C(=CC(=O)CC4)C(CC3C5CCC6(C5(C2)C)CCCO6)C)N(C)C

Canonical_SMILES O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3C[C@H](C2=C1)C)CC[C@]14CCCO1)C)c1ccc(cc1)N(C)C

InChI 1/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3

InChI_3D 1S/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27+,29+,30+/m1/s1

AuxInfo 1/0/N:27,28,29,30,14,1,2,3,4,13,12,15,16,17,20,19,7,18,22,5,6,11,9,8,23,21,24,10,25,26,31,32,33/E:(3,4)(6,7)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s9;s11s12;;;s14;s15;;;s14;s5s10s18;s8s19;s10s19;s15s23;s18s24;s16s17s25;s22;s25;;;s6s29s30;d11;s20s26;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.2876,3.6191,0;2.9189,4.2098,0;.9453,4.5642,0;2.5766,5.1549,0;2.2726,3.4466,0;1.5881,5.3369,0;.867,-.5064,0;1.7495,-.0047,0;1.7497,1.0009,0;2.6161,1.5062,0;;.8773,1.5129,0;.0051,1.0097,0;6.3314,4.0897,0;5.3074,1.1885,0;6.2825,3.0815,0;5.8974,2.0004,0;3.4855,3.0055,0;3.4871,-.0053,0;5.3875,4.4478,0;2.6131,2.5064,0;2.6153,-.505,0;3.4836,1.0031,0;4.3531,1.4987,0;4.3531,2.5023,0;5.3086,2.8163,0;3.7372,-1.8481,0;4.4569,3.4969,0;1.8917,7.0422,0;.2631,6.4524,0;1.2476,6.2772,0;-.8685,-.4956,0;4.7556,3.6606,0;.9661,3.2361,0;3.411,4.1215,0;.4528,4.6504,0;2.8998,5.5365,0;.8641,-1.0064,0;.5569,1.8968,0;1.2005,1.8944,0;-.4876,.9246,0;-.165,1.4799,0;6.4589,4.5732,0;6.8255,4.0134,0;5.7404,.9385,0;5.104,.7317,0;6.7817,3.1096,0;6.3627,2.588,0;6.2697,2.3342,0;6.2686,1.6654,0;3.1654,3.3896,0;3.8079,3.3877,0;3.9794,.0821,0;3.6577,-.4753,0;4.967,4.7184,0;5.6127,4.8942,0;2.1208,2.4192,0;2.2934,-.8876,0;3.4855,1.5031,0;4.404,1.0013,0;4.1209,-1.5275,0;3.3535,-2.1686,0;4.0578,-2.2318,0;3.9597,3.5488,0;4.9542,3.445,0;4.5089,3.9942,0;1.5092,7.3642,0;2.2741,6.7202,0;2.2137,7.4247,0;.3507,6.9447,0;-.2292,6.5401,0;.1755,5.9602,0;

Duplicates DB15585

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15585.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15585.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15585.sdf

Formula	C₃₀H₃₉NO₂
MW	445.64
InChIKey	HFDGABTZPISMDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	6.4473
PSA	29.54
MR	136.107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.54277
PM7_Total_Energy_ev	-4988.03453
PM7_Electronic_Energy_ev	-52473.07266
PM7_Dipole_Debye	5.90482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.783
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	448.89
PM7_COSMO_Volue_cubic_ang	572.03
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	7.783
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.0275
PM7_Electronigativity_ev	4.0275
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	2.159600086539742
OPENEYE_Name	(6~{R},8~{S},11~{R},13~{S},14~{S},17~{R})-11-[4-(dimethylamino)phenyl]-6,13-dimethyl-spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-3-one
SMILES	c1cc(ccc1C2C3=C4C(=CC(=O)CC4)C(CC3C5CCC6(C5(C2)C)CCCO6)C)N(C)C
Canonical_SMILES	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3C[C@H](C2=C1)C)CC[C@]14CCCO1)C)c1ccc(cc1)N(C)C
InChI	1/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3
InChI_3D	1S/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27+,29+,30+/m1/s1
AuxInfo	1/0/N:27,28,29,30,14,1,2,3,4,13,12,15,16,17,20,19,7,18,22,5,6,11,9,8,23,21,24,10,25,26,31,32,33/E:(3,4)(6,7)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s9;s11s12;;;s14;s15;;;s14;s5s10s18;s8s19;s10s19;s15s23;s18s24;s16s17s25;s22;s25;;;s6s29s30;d11;s20s26;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.2876,3.6191,0;2.9189,4.2098,0;.9453,4.5642,0;2.5766,5.1549,0;2.2726,3.4466,0;1.5881,5.3369,0;.867,-.5064,0;1.7495,-.0047,0;1.7497,1.0009,0;2.6161,1.5062,0;;.8773,1.5129,0;.0051,1.0097,0;6.3314,4.0897,0;5.3074,1.1885,0;6.2825,3.0815,0;5.8974,2.0004,0;3.4855,3.0055,0;3.4871,-.0053,0;5.3875,4.4478,0;2.6131,2.5064,0;2.6153,-.505,0;3.4836,1.0031,0;4.3531,1.4987,0;4.3531,2.5023,0;5.3086,2.8163,0;3.7372,-1.8481,0;4.4569,3.4969,0;1.8917,7.0422,0;.2631,6.4524,0;1.2476,6.2772,0;-.8685,-.4956,0;4.7556,3.6606,0;.9661,3.2361,0;3.411,4.1215,0;.4528,4.6504,0;2.8998,5.5365,0;.8641,-1.0064,0;.5569,1.8968,0;1.2005,1.8944,0;-.4876,.9246,0;-.165,1.4799,0;6.4589,4.5732,0;6.8255,4.0134,0;5.7404,.9385,0;5.104,.7317,0;6.7817,3.1096,0;6.3627,2.588,0;6.2697,2.3342,0;6.2686,1.6654,0;3.1654,3.3896,0;3.8079,3.3877,0;3.9794,.0821,0;3.6577,-.4753,0;4.967,4.7184,0;5.6127,4.8942,0;2.1208,2.4192,0;2.2934,-.8876,0;3.4855,1.5031,0;4.404,1.0013,0;4.1209,-1.5275,0;3.3535,-2.1686,0;4.0578,-2.2318,0;3.9597,3.5488,0;4.9542,3.445,0;4.5089,3.9942,0;1.5092,7.3642,0;2.2741,6.7202,0;2.2137,7.4247,0;.3507,6.9447,0;-.2292,6.5401,0;.1755,5.9602,0;
Duplicates	DB15585
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15585.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15585.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15585.sdf