CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182387 (97526)

Formula C₂₇H₄₅NO₅

MW 463.66

InChIKey YFAWUWYZXIKWSJ-OTIVJZDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.3751

PSA 106.86

MR 130.024

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.57011

PM7_Total_Energy_ev -5589.5745

PM7_Electronic_Energy_ev -55340.82028

PM7_Dipole_Debye 4.11837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev 0.642

PM7_COSMO_Area_square_ang 472.81

PM7_COSMO_Volue_cubic_ang 602.38

PM7_Electron_Affinity_ev -0.642

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 2.028164196123147

OPENEYE_Name 3-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]propanoic acid

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)NCCC(=O)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCC(=O)O)C)C)C

InChI 1/C27H45NO5/c1-16(4-9-24(31)28-13-11-25(32)33)20-7-8-21-19-6-5-17-14-18(29)10-12-26(17,2)22(19)15-23(30)27(20,21)3/h16-23,29-30H,4-15H2,1-3H3,(H,28,31)(H,32,33)/f/h28,32H

InChI_3D 1S/C27H45NO5/c1-16(4-9-24(31)28-13-11-25(32)33)20-7-8-21-19-6-5-17-14-18(29)10-12-26(17,2)22(19)15-23(30)27(20,21)3/h16-23,29-30H,4-15H2,1-3H3,(H,28,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1

AuxInfo 1/1/N:22,20,21,25,3,4,6,5,23,7,24,8,26,9,10,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,30,31/E:(32,33)/F:22,20,21,25,3,4,6,5,23,7,24,8,26,9,10,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,31,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2;s23;s24;s15s22s25;s1s26;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;/rC:6.3847,6.2994,0;8.5027,9.2173,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;7.7381,8.5728,0;4.8555,5.0105,0;6.9735,7.9283,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;9.4432,8.8774,0;8.3269,10.2017,0;-.5953,-1.6456,0;2.3515,4.366,0;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;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.796,3.4064,0;.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;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;8.0603,8.1905,0;7.4158,8.9551,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3107,0;3.7085,4.0437,0;5.7386,7.4538,0;8.7092,10.524,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI182387

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182387.sdf

Formula	C₂₇H₄₅NO₅
MW	463.66
InChIKey	YFAWUWYZXIKWSJ-OTIVJZDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.3751
PSA	106.86
MR	130.024
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.57011
PM7_Total_Energy_ev	-5589.5745
PM7_Electronic_Energy_ev	-55340.82028
PM7_Dipole_Debye	4.11837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	0.642
PM7_COSMO_Area_square_ang	472.81
PM7_COSMO_Volue_cubic_ang	602.38
PM7_Electron_Affinity_ev	-0.642
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	2.028164196123147
OPENEYE_Name	3-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]propanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)NCCC(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCC(=O)O)C)C)C
InChI	1/C27H45NO5/c1-16(4-9-24(31)28-13-11-25(32)33)20-7-8-21-19-6-5-17-14-18(29)10-12-26(17,2)22(19)15-23(30)27(20,21)3/h16-23,29-30H,4-15H2,1-3H3,(H,28,31)(H,32,33)/f/h28,32H
InChI_3D	1S/C27H45NO5/c1-16(4-9-24(31)28-13-11-25(32)33)20-7-8-21-19-6-5-17-14-18(29)10-12-26(17,2)22(19)15-23(30)27(20,21)3/h16-23,29-30H,4-15H2,1-3H3,(H,28,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
AuxInfo	1/1/N:22,20,21,25,3,4,6,5,23,7,24,8,26,9,10,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,30,31/E:(32,33)/F:22,20,21,25,3,4,6,5,23,7,24,8,26,9,10,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,31,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2;s23;s24;s15s22s25;s1s26;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;/rC:6.3847,6.2994,0;8.5027,9.2173,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;7.7381,8.5728,0;4.8555,5.0105,0;6.9735,7.9283,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;9.4432,8.8774,0;8.3269,10.2017,0;-.5953,-1.6456,0;2.3515,4.366,0;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;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.796,3.4064,0;.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;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;8.0603,8.1905,0;7.4158,8.9551,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3107,0;3.7085,4.0437,0;5.7386,7.4538,0;8.7092,10.524,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI182387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182387.sdf