CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181954 (97285)

Formula C₂₈H₄₇NO₄

MW 461.68

InChIKey JRXQPFBKHYDFPV-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 5.4927

PSA 75.63

MR 133.183

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.58972

PM7_Total_Energy_ev -5443.78362

PM7_Electronic_Energy_ev -56777.19102

PM7_Dipole_Debye 2.88529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev 0.881

PM7_COSMO_Area_square_ang 462.68

PM7_COSMO_Volue_cubic_ang 621.74

PM7_Electron_Affinity_ev -0.881

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 10.762

PM7_Global_Hardness_ev 5.381

PM7_Global_Softness_ev 0.1858390633711206

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.34525

PM7_Electrophilicity_ev 1.881620516632596

OPENEYE_Name ethyl 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)NCC(=O)OCC

Canonical_SMILES CCOC(=O)CNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C

InChI 1/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/f/h29H

InChI_3D 1S/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1

AuxInfo 1/1/N:22,23,20,21,27,26,3,4,7,5,24,8,6,10,9,11,25,28,12,17,13,16,14,15,1,2,18,19,29,32,30,31,33/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;s3s11;s4;s5s13;s6s13;s7;s8s11;s10s12s15;s9s14s16;s18;s19;;;s1;s2;s24;s22;s16s23s26;s1s25;d1;d2;s17;s2s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;9.0915,10.8462,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;8.3269,10.2017,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;8.6785,8.2329,0;-.5953,-1.6456,0;7.5623,9.5573,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;8.7692,11.2285,0;9.4137,10.4639,0;9.4738,11.1685,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;8.6491,9.8194,0;8.0046,10.584,0;3.7085,4.0437,0;5.7386,7.4538,0;-1.0876,-1.7334,0;

Duplicates ChEBI181954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181954.sdf

Formula	C₂₈H₄₇NO₄
MW	461.68
InChIKey	JRXQPFBKHYDFPV-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	5.4927
PSA	75.63
MR	133.183
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.58972
PM7_Total_Energy_ev	-5443.78362
PM7_Electronic_Energy_ev	-56777.19102
PM7_Dipole_Debye	2.88529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	0.881
PM7_COSMO_Area_square_ang	462.68
PM7_COSMO_Volue_cubic_ang	621.74
PM7_Electron_Affinity_ev	-0.881
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	10.762
PM7_Global_Hardness_ev	5.381
PM7_Global_Softness_ev	0.1858390633711206
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.34525
PM7_Electrophilicity_ev	1.881620516632596
OPENEYE_Name	ethyl 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)NCC(=O)OCC
Canonical_SMILES	CCOC(=O)CNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/f/h29H
InChI_3D	1S/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
AuxInfo	1/1/N:22,23,20,21,27,26,3,4,7,5,24,8,6,10,9,11,25,28,12,17,13,16,14,15,1,2,18,19,29,32,30,31,33/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;s3s11;s4;s5s13;s6s13;s7;s8s11;s10s12s15;s9s14s16;s18;s19;;;s1;s2;s24;s22;s16s23s26;s1s25;d1;d2;s17;s2s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;9.0915,10.8462,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;8.3269,10.2017,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;8.6785,8.2329,0;-.5953,-1.6456,0;7.5623,9.5573,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;8.7692,11.2285,0;9.4137,10.4639,0;9.4738,11.1685,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;8.6491,9.8194,0;8.0046,10.584,0;3.7085,4.0437,0;5.7386,7.4538,0;-1.0876,-1.7334,0;
Duplicates	ChEBI181954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181954.sdf