CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05185_t1 (5362)

Formula C₂₇H₄₅NO

MW 399.66

InChIKey NFILGOLDDCLITJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.04

logP 8.3679

PSA 29.43

MR 127.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.94904

PM7_Total_Energy_ev -4405.0805

PM7_Electronic_Energy_ev -44705.54184

PM7_Dipole_Debye 4.75119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 439.53

PM7_COSMO_Volue_cubic_ang 557.3

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.2218637281292057

OPENEYE_Name (5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene

SMILES C1=C(CCC2(C1CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)N=O

Canonical_SMILES O=NC1=C[C@H]2[C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3[C@@H](CCCC(C)C)C)C

InChI 1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-20,22-25H,6-16H2,1-5H3

InChI_3D 1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-20,22-25H,6-16H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,4,6,10,8,5,9,7,11,1,27,26,2,3,12,15,14,13,16,17,28,29/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;s23;s23;s15s20s24;s21s22s25;s3;d28;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;-.8653,-.5013,0;-.8638,-1.5013,0;.8677,-.9977,0;2.1698,.2505,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.7735,8.211,0;5.418,7.4464,0;5.478,8.1509,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;4.5933,6.0973,0;5.3579,6.7418,0;3.7085,4.0437,0;3.9488,6.8619,0;

Duplicates DB05185_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05185_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05185_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05185_t1.sdf

Formula	C₂₇H₄₅NO
MW	399.66
InChIKey	NFILGOLDDCLITJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.04
logP	8.3679
PSA	29.43
MR	127.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.94904
PM7_Total_Energy_ev	-4405.0805
PM7_Electronic_Energy_ev	-44705.54184
PM7_Dipole_Debye	4.75119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	439.53
PM7_COSMO_Volue_cubic_ang	557.3
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.2218637281292057
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-3-nitroso-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1=C(CCC2(C1CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)N=O
Canonical_SMILES	O=NC1=C[C@H]2[C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3[C@@H](CCCC(C)C)C)C
InChI	1/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-20,22-25H,6-16H2,1-5H3
InChI_3D	1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-20,22-25H,6-16H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,4,6,10,8,5,9,7,11,1,27,26,2,3,12,15,14,13,16,17,28,29/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;s23;s23;s15s20s24;s21s22s25;s3;d28;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;-.8653,-.5013,0;-.8638,-1.5013,0;.8677,-.9977,0;2.1698,.2505,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.7735,8.211,0;5.418,7.4464,0;5.478,8.1509,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;4.5933,6.0973,0;5.3579,6.7418,0;3.7085,4.0437,0;3.9488,6.8619,0;
Duplicates	DB05185_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05185_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05185_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05185_t1.sdf