CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177572_t0 (93834)

Formula C₂₇H₃₅ClN₂O₅

MW 503.04

InChIKey NNFGKFKPLQYECP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.45

logP 6.9359

PSA 97.55

MR 137.105

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.66865

PM7_Total_Energy_ev -5902.02059

PM7_Electronic_Energy_ev -55501.46897

PM7_Dipole_Debye 7.29649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 485.72

PM7_COSMO_Volue_cubic_ang 597.73

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 3.4585724499247426

OPENEYE_Name [(2~{R},3~{Z},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-2-chloro-10,13-dimethyl-3-(4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

SMILES c1cc(ccc1[N+](=O)[O-])ON=C2CC3CCC4C5CCC(C5(CCC4C3(CC2Cl)C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](Cl)/C(=NOc1ccc(cc1)[N](=O)O)/C2

InChI 1/C27H35ClN2O5/c1-16(31)34-25-11-10-21-20-9-4-17-14-24(29-35-19-7-5-18(6-8-19)30(32)33)23(28)15-27(17,3)22(20)12-13-26(21,25)2/h5-8,17,20-23,25H,4,9-15H2,1-3H3

InChI_3D 1S/C27H36ClN2O5/c1-16(31)34-25-11-10-21-20-9-4-17-14-24(29-35-19-7-5-18(6-8-19)30(32)33)23(28)15-27(17,3)22(20)12-13-26(21,25)2/h5-8,17,20-23,25H,4,9-15H2,1-3H3,(H,32,33)/b29-24-/t17-,20-,21-,22-,23+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:25,26,27,10,1,2,3,4,11,12,14,13,15,9,16,8,18,5,6,19,20,21,17,7,22,23,24,35,28,29,31,30,32,34,33/E:(5,6)(7,8)(32,33)/CRV:30.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s10;;;s12;s13;;s7s16;s9s10;s11;s12s19;s13s19;s14;s15s20s22;s16s18s21;s8;s23;s24;w7;s5;s29;d8;d29;s6s28;s8s22;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-3.4731,-2.0103,0;-2.6034,-3.5115,0;-2.6033,-1.5064,0;-1.7336,-3.0077,0;-3.4687,-3.0103,0;-1.7291,-2.0025,0;;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.4152,5.4823,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;-4.334,-3.5115,0;-4.3325,-4.5115,0;3.7863,6.071,0;-5.2008,-3.0128,0;-.8638,-1.5013,0;4.0908,4.366,0;-.3457,1.9439,0;-3.9068,-1.7615,0;-2.6034,-4.0115,0;-2.6055,-1.0064,0;-1.3009,-3.2583,0;1.1888,-.8812,0;.5468,-.881,0;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;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;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;5.3273,5.9745,0;5.5031,4.9901,0;5.9074,5.5702,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;

Duplicates ChEBI177572_t0;ChEBI177572_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177572_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177572_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177572_t0.sdf

Formula	C₂₇H₃₅ClN₂O₅
MW	503.04
InChIKey	NNFGKFKPLQYECP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.45
logP	6.9359
PSA	97.55
MR	137.105
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.66865
PM7_Total_Energy_ev	-5902.02059
PM7_Electronic_Energy_ev	-55501.46897
PM7_Dipole_Debye	7.29649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	485.72
PM7_COSMO_Volue_cubic_ang	597.73
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	3.4585724499247426
OPENEYE_Name	[(2~{R},3~{Z},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-2-chloro-10,13-dimethyl-3-(4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	c1cc(ccc1[N+](=O)[O-])ON=C2CC3CCC4C5CCC(C5(CCC4C3(CC2Cl)C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](Cl)/C(=NOc1ccc(cc1)[N](=O)O)/C2
InChI	1/C27H35ClN2O5/c1-16(31)34-25-11-10-21-20-9-4-17-14-24(29-35-19-7-5-18(6-8-19)30(32)33)23(28)15-27(17,3)22(20)12-13-26(21,25)2/h5-8,17,20-23,25H,4,9-15H2,1-3H3
InChI_3D	1S/C27H36ClN2O5/c1-16(31)34-25-11-10-21-20-9-4-17-14-24(29-35-19-7-5-18(6-8-19)30(32)33)23(28)15-27(17,3)22(20)12-13-26(21,25)2/h5-8,17,20-23,25H,4,9-15H2,1-3H3,(H,32,33)/b29-24-/t17-,20-,21-,22-,23+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:25,26,27,10,1,2,3,4,11,12,14,13,15,9,16,8,18,5,6,19,20,21,17,7,22,23,24,35,28,29,31,30,32,34,33/E:(5,6)(7,8)(32,33)/CRV:30.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s10;;;s12;s13;;s7s16;s9s10;s11;s12s19;s13s19;s14;s15s20s22;s16s18s21;s8;s23;s24;w7;s5;s29;d8;d29;s6s28;s8s22;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-3.4731,-2.0103,0;-2.6034,-3.5115,0;-2.6033,-1.5064,0;-1.7336,-3.0077,0;-3.4687,-3.0103,0;-1.7291,-2.0025,0;;4.4308,5.3064,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.4152,5.4823,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;-4.334,-3.5115,0;-4.3325,-4.5115,0;3.7863,6.071,0;-5.2008,-3.0128,0;-.8638,-1.5013,0;4.0908,4.366,0;-.3457,1.9439,0;-3.9068,-1.7615,0;-2.6034,-4.0115,0;-2.6055,-1.0064,0;-1.3009,-3.2583,0;1.1888,-.8812,0;.5468,-.881,0;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;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;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;5.3273,5.9745,0;5.5031,4.9901,0;5.9074,5.5702,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;
Duplicates	ChEBI177572_t0;ChEBI177572_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177572_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177572_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177572_t0.sdf