CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181162_s0 (96827)

Formula C₂₈H₄₅NO₈

MW 523.67

InChIKey VMFFESMCXOCOIZ-VJFZREGFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.3

logP 2.7991

PSA 164.39

MR 137.765

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.24648

PM7_Total_Energy_ev -6598.09943

PM7_Electronic_Energy_ev -73428.47926

PM7_Dipole_Debye 2.01617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 448.33

PM7_COSMO_Volue_cubic_ang 658.56

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 10.115

PM7_Global_Hardness_ev 5.0575

PM7_Global_Softness_ev 0.1977261492832427

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.264375

PM7_Electrophilicity_ev 2.5317508897676717

OPENEYE_Name (2~{S})-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},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]butanedioic acid

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NC(C(=O)O)CC(=O)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)CC(=O)O)C)C)O)C

InChI 1/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/f/h29,34,36H

InChI_3D 1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15-,16-,17-,18-,19-,20+,21-,22+,25-,27-,28+/m1/s1

AuxInfo 1/1/N:23,21,22,26,5,4,24,6,7,8,9,10,25,28,12,16,15,11,13,27,17,18,1,2,14,3,19,20,29,35,36,37,30,31,33,32,34/E:(34,35)(36,37)/F:23,21,22,26,5,4,24,6,7,8,9,10,25,28,12,16,15,11,13,27,17,18,1,2,14,3,19,20,29,35,36,37,30,33,31,34,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;s2;s24;s3s25;s15s23s26;s1s27;d1;d2;d3;s2;s3;s16;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s33;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.7605,8.7778,0;-.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;2.8019,5.8952,0;-.116,8.0132,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-1.7449,8.602,0;-.0603,5.6197,0;-.4206,9.7183,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;3.1842,6.2175,0;2.4196,5.573,0;-.4983,7.691,0;.2663,8.3355,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-.7428,10.1006,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI181162_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181162_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181162_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181162_s0.sdf

Formula	C₂₈H₄₅NO₈
MW	523.67
InChIKey	VMFFESMCXOCOIZ-VJFZREGFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.3
logP	2.7991
PSA	164.39
MR	137.765
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.24648
PM7_Total_Energy_ev	-6598.09943
PM7_Electronic_Energy_ev	-73428.47926
PM7_Dipole_Debye	2.01617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	448.33
PM7_COSMO_Volue_cubic_ang	658.56
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	10.115
PM7_Global_Hardness_ev	5.0575
PM7_Global_Softness_ev	0.1977261492832427
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.264375
PM7_Electrophilicity_ev	2.5317508897676717
OPENEYE_Name	(2~{S})-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},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]butanedioic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NC(C(=O)O)CC(=O)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)CC(=O)O)C)C)O)C
InChI	1/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/f/h29,34,36H
InChI_3D	1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/t14-,15-,16-,17-,18-,19-,20+,21-,22+,25-,27-,28+/m1/s1
AuxInfo	1/1/N:23,21,22,26,5,4,24,6,7,8,9,10,25,28,12,16,15,11,13,27,17,18,1,2,14,3,19,20,29,35,36,37,30,31,33,32,34/E:(34,35)(36,37)/F:23,21,22,26,5,4,24,6,7,8,9,10,25,28,12,16,15,11,13,27,17,18,1,2,14,3,19,20,29,35,36,37,30,33,31,34,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;s2;s24;s3s25;s15s23s26;s1s27;d1;d2;d3;s2;s3;s16;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s33;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.7605,8.7778,0;-.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;2.8019,5.8952,0;-.116,8.0132,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-1.7449,8.602,0;-.0603,5.6197,0;-.4206,9.7183,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;3.1842,6.2175,0;2.4196,5.573,0;-.4983,7.691,0;.2663,8.3355,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-.7428,10.1006,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI181162_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181162_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181162_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181162_s0.sdf