CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181137_s0 (96812)

Formula C₂₉H₄₇NO₇

MW 521.69

InChIKey MHOZNCAVRHAOKT-SMQQLWIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 4.2184

PSA 144.16

MR 141.41

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.05308

PM7_Total_Energy_ev -6452.75201

PM7_Electronic_Energy_ev -68341.80581

PM7_Dipole_Debye 2.51704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 485.85

PM7_COSMO_Volue_cubic_ang 657.1

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 2.262816735415439

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]pentanedioic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NC(C(=O)O)CCC(=O)O

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)CCC(=O)O)C)C)O)C

InChI 1/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/f/h30,34,36H

InChI_3D 1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18+,19+,20+,21+,22-,23+,26-,28-,29+/m0/s1

AuxInfo 1/1/N:23,21,22,26,6,4,27,24,25,7,5,9,8,10,11,29,14,17,16,12,13,28,18,1,2,15,3,19,20,30,36,37,31,32,34,33,35/E:(34,35)(36,37)/F:23,21,22,26,6,4,27,24,25,7,5,9,8,10,11,29,14,17,16,12,13,28,18,1,2,15,3,19,20,30,36,37,31,34,32,35,33/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s7;;;s4;s5;s10s11;s12s13;s6;s7s10;s11s15;s9s13s14;s8s12s16;s19;s20;;s1;s2;s24;s25;s3s27;s16s23s26;s1s28;d1;d2;d3;s2;s3;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-1.405,9.5425,0;-.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;2.8019,5.8952,0;-.7605,8.7778,0;3.4464,5.1306,0;-.116,8.0132,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-2.3894,9.3666,0;-.0603,5.6197,0;-1.065,10.4829,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;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;3.1842,6.2175,0;2.4196,5.573,0;-1.1428,8.4556,0;-.3782,9.1001,0;3.8287,5.4528,0;3.0641,4.8083,0;-.4983,7.691,0;.2663,8.3355,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-1.3873,10.8652,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI181137_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181137_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181137_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181137_s0.sdf

Formula	C₂₉H₄₇NO₇
MW	521.69
InChIKey	MHOZNCAVRHAOKT-SMQQLWIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	4.2184
PSA	144.16
MR	141.41
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.05308
PM7_Total_Energy_ev	-6452.75201
PM7_Electronic_Energy_ev	-68341.80581
PM7_Dipole_Debye	2.51704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	485.85
PM7_COSMO_Volue_cubic_ang	657.1
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	2.262816735415439
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]pentanedioic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NC(C(=O)O)CCC(=O)O
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)CCC(=O)O)C)C)O)C
InChI	1/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/f/h30,34,36H
InChI_3D	1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18+,19+,20+,21+,22-,23+,26-,28-,29+/m0/s1
AuxInfo	1/1/N:23,21,22,26,6,4,27,24,25,7,5,9,8,10,11,29,14,17,16,12,13,28,18,1,2,15,3,19,20,30,36,37,31,32,34,33,35/E:(34,35)(36,37)/F:23,21,22,26,6,4,27,24,25,7,5,9,8,10,11,29,14,17,16,12,13,28,18,1,2,15,3,19,20,30,36,37,31,34,32,35,33/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s7;;;s4;s5;s10s11;s12s13;s6;s7s10;s11s15;s9s13s14;s8s12s16;s19;s20;;s1;s2;s24;s25;s3s27;s16s23s26;s1s28;d1;d2;d3;s2;s3;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-1.405,9.5425,0;-.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;2.8019,5.8952,0;-.7605,8.7778,0;3.4464,5.1306,0;-.116,8.0132,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-2.3894,9.3666,0;-.0603,5.6197,0;-1.065,10.4829,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;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;3.1842,6.2175,0;2.4196,5.573,0;-1.1428,8.4556,0;-.3782,9.1001,0;3.8287,5.4528,0;3.0641,4.8083,0;-.4983,7.691,0;.2663,8.3355,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-1.3873,10.8652,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI181137_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181137_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181137_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181137_s0.sdf