CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181250_s0 (96871)

Formula C₃₃H₄₉NO₇

MW 571.75

InChIKey UTTBUMIEHWNKLK-UBCBWWJGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 2.93

logP 4.2727

PSA 147.32

MR 157.696

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.53633

PM7_Total_Energy_ev -6970.27871

PM7_Electronic_Energy_ev -74313.70686

PM7_Dipole_Debye 9.07143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 563.6

PM7_COSMO_Volue_cubic_ang 726.22

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.493492299682122

OPENEYE_Name (2~{S})-3-(4-hydroxyphenyl)-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-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 c1cc(ccc1CC(C(=O)O)NC(=O)CCC(C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C)C)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)C)O)C

InChI 1/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/f/h34,40H

InChI_3D 1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20-,22-,23-,24-,25-,26+,27-,28+,30-,32+,33+/m1/s1

AuxInfo 1/1/N:28,26,27,31,1,2,3,4,10,9,30,11,12,29,13,14,15,33,5,17,6,21,20,16,18,32,22,23,7,19,8,24,25,34,37,39,40,41,35,36,38/E:(5,6)(7,8)(40,41)/F:28,26,27,31,1,2,3,4,10,9,30,11,12,29,13,14,15,33,5,17,6,21,20,16,18,32,22,23,7,19,8,24,25,34,37,39,40,41,35,38,36/E:(5,6)(7,8)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s11;;;;s9;s13s14;s15;s16s18;s10;s11s13;s14s19;s15;s12s17s18;s16s20s23;s24;s25;;s5;s7;s30;s8s29;s20s28s31;s7s32;d7;d8;s6;s8;s21;s22;s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s40;s41;/rC:-1.7444,8.5991,0;-.4178,9.7173,0;-2.3923,9.3677,0;-1.0657,10.4859,0;-.7605,8.7778,0;-2.0562,10.315,0;2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;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;-2.7007,11.0796,0;-.0603,5.6197,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-1.9137,8.1287,0;.0745,9.8045,0;-2.8842,9.2784,0;-.8943,10.9556,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;5.1777,4.6282,0;4.5332,5.3928,0;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;-3.1929,10.9917,0;-.4426,5.2975,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI181250_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181250_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181250_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181250_s0.sdf

Formula	C₃₃H₄₉NO₇
MW	571.75
InChIKey	UTTBUMIEHWNKLK-UBCBWWJGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	2.93
logP	4.2727
PSA	147.32
MR	157.696
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.53633
PM7_Total_Energy_ev	-6970.27871
PM7_Electronic_Energy_ev	-74313.70686
PM7_Dipole_Debye	9.07143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	563.6
PM7_COSMO_Volue_cubic_ang	726.22
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.493492299682122
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-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	c1cc(ccc1CC(C(=O)O)NC(=O)CCC(C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)C)O)C
InChI	1/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/f/h34,40H
InChI_3D	1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20-,22-,23-,24-,25-,26+,27-,28+,30-,32+,33+/m1/s1
AuxInfo	1/1/N:28,26,27,31,1,2,3,4,10,9,30,11,12,29,13,14,15,33,5,17,6,21,20,16,18,32,22,23,7,19,8,24,25,34,37,39,40,41,35,36,38/E:(5,6)(7,8)(40,41)/F:28,26,27,31,1,2,3,4,10,9,30,11,12,29,13,14,15,33,5,17,6,21,20,16,18,32,22,23,7,19,8,24,25,34,37,39,40,41,35,38,36/E:(5,6)(7,8)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s11;;;;s9;s13s14;s15;s16s18;s10;s11s13;s14s19;s15;s12s17s18;s16s20s23;s24;s25;;s5;s7;s30;s8s29;s20s28s31;s7s32;d7;d8;s6;s8;s21;s22;s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s40;s41;/rC:-1.7444,8.5991,0;-.4178,9.7173,0;-2.3923,9.3677,0;-1.0657,10.4859,0;-.7605,8.7778,0;-2.0562,10.315,0;2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;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;-2.7007,11.0796,0;-.0603,5.6197,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-1.9137,8.1287,0;.0745,9.8045,0;-2.8842,9.2784,0;-.8943,10.9556,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;5.1777,4.6282,0;4.5332,5.3928,0;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;-3.1929,10.9917,0;-.4426,5.2975,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI181250_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181250_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181250_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181250_s0.sdf