CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181106_s0 (96792)

Formula C₃₃H₄₉NO₅

MW 539.75

InChIKey CEMZGPKUKMFNNF-XEXYUZHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 11

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 2

XLogP3 0

XLogP 5.17

logP 5.5963

PSA 106.86

MR 154.511

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.26842

PM7_Total_Energy_ev -6379.6019

PM7_Electronic_Energy_ev -71494.74717

PM7_Dipole_Debye 2.31892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 500.6

PM7_COSMO_Volue_cubic_ang 696.01

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.716

PM7_Global_Hardness_ev 4.858

PM7_Global_Softness_ev 0.20584602717167558

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.2145

PM7_Electrophilicity_ev 2.2455991148620833

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[(3~{R},5~{R},7~{R},8~{R},9~{R},10~{S},13~{R},14~{R},17~{R})-3,7-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]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@H](CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C)O)C

InChI 1/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/f/h34,38H

InChI_3D 1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23+,24+,25+,26+,27-,28+,30-,32-,33+/m0/s1

AuxInfo 1/1/N:28,26,27,1,2,3,4,5,31,11,9,30,12,10,14,13,29,15,16,33,6,19,22,21,17,18,32,23,7,20,8,24,25,34,38,39,35,36,37/E:(5,6)(7,8)(38,39)/F:28,26,27,1,2,3,4,5,31,11,9,30,12,10,14,13,29,15,16,33,6,19,22,21,17,18,32,23,7,20,8,24,25,34,38,39,35,37,36/E:(5,6)(7,8)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;;s10;s12;;;s9;s10;s15s16;s17s18;s11;s12s15;s16s20;s14s18s19;s13s17s21;s24;s25;;s6;s7;s30;s8s29;s21s28s31;s7s32;d7;d8;s8;s22;s23;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s37;s38;s39;/rC:-2.0562,10.315,0;-1.0722,10.4937,0;-2.3988,9.3755,0;-.4244,9.7251,0;-1.751,8.6069,0;-.7605,8.7778,0;2.1574,6.6598,0;-.2361,6.6041,0;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;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;-.116,8.0132,0;2.8019,5.8952,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-1.1766,6.9441,0;-.0603,5.6197,0;-.5953,-1.6456,0;4.0711,-1.643,0;-2.3784,10.6973,0;-.9029,10.9642,0;-2.8912,9.2883,0;.0676,9.8145,0;-1.9224,8.1372,0;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;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.2663,8.3355,0;-.4983,7.691,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-.4426,5.2975,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI181106_s0;ChEBI181108_s0;ChEBI181172;ChEBI182883

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181106_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181106_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181106_s0.sdf

Formula	C₃₃H₄₉NO₅
MW	539.75
InChIKey	CEMZGPKUKMFNNF-XEXYUZHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	11
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	2
XLogP3	0
XLogP	5.17
logP	5.5963
PSA	106.86
MR	154.511
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.26842
PM7_Total_Energy_ev	-6379.6019
PM7_Electronic_Energy_ev	-71494.74717
PM7_Dipole_Debye	2.31892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	500.6
PM7_COSMO_Volue_cubic_ang	696.01
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.716
PM7_Global_Hardness_ev	4.858
PM7_Global_Softness_ev	0.20584602717167558
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.2145
PM7_Electrophilicity_ev	2.2455991148620833
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[(3~{R},5~{R},7~{R},8~{R},9~{R},10~{S},13~{R},14~{R},17~{R})-3,7-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]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@H](CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C)O)C
InChI	1/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/f/h34,38H
InChI_3D	1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23+,24+,25+,26+,27-,28+,30-,32-,33+/m0/s1
AuxInfo	1/1/N:28,26,27,1,2,3,4,5,31,11,9,30,12,10,14,13,29,15,16,33,6,19,22,21,17,18,32,23,7,20,8,24,25,34,38,39,35,36,37/E:(5,6)(7,8)(38,39)/F:28,26,27,1,2,3,4,5,31,11,9,30,12,10,14,13,29,15,16,33,6,19,22,21,17,18,32,23,7,20,8,24,25,34,38,39,35,37,36/E:(5,6)(7,8)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;;s10;s12;;;s9;s10;s15s16;s17s18;s11;s12s15;s16s20;s14s18s19;s13s17s21;s24;s25;;s6;s7;s30;s8s29;s21s28s31;s7s32;d7;d8;s8;s22;s23;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s37;s38;s39;/rC:-2.0562,10.315,0;-1.0722,10.4937,0;-2.3988,9.3755,0;-.4244,9.7251,0;-1.751,8.6069,0;-.7605,8.7778,0;2.1574,6.6598,0;-.2361,6.6041,0;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;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;-.116,8.0132,0;2.8019,5.8952,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-1.1766,6.9441,0;-.0603,5.6197,0;-.5953,-1.6456,0;4.0711,-1.643,0;-2.3784,10.6973,0;-.9029,10.9642,0;-2.8912,9.2883,0;.0676,9.8145,0;-1.9224,8.1372,0;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;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.2663,8.3355,0;-.4983,7.691,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-.4426,5.2975,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI181106_s0;ChEBI181108_s0;ChEBI181172;ChEBI182883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181106_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181106_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181106_s0.sdf