CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181901 (97267)

Formula C₂₈H₄₆N₂O₇

MW 522.68

InChIKey HAYYIOAHIPQKBA-ARQKVUJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.02

logP 2.4629

PSA 156.19

MR 138.995

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.78086

PM7_Total_Energy_ev -6502.69426

PM7_Electronic_Energy_ev -67054.27973

PM7_Dipole_Debye 4.41382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 500.71

PM7_COSMO_Volue_cubic_ang 659.87

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 10.567

PM7_Global_Hardness_ev 5.2835

PM7_Global_Softness_ev 0.18926847733509983

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.320875

PM7_Electrophilicity_ev 2.026474519731239

OPENEYE_Name 2-[[2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},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]acetyl]amino]acetic acid

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCC(=O)NCC(=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)NCC(=O)NCC(=O)O)C)C)O)C

InChI 1/C28H46N2O7/c1-15(4-7-23(34)29-13-24(35)30-14-25(36)37)18-5-6-19-26-20(12-22(33)28(18,19)3)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,31-33H,4-14H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/f/h29-30,36H

InChI_3D 1S/C28H46N2O7/c1-15(4-7-23(34)29-13-24(35)30-14-25(36)37)18-5-6-19-26-20(12-22(33)28(18,19)3)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,31-33H,4-14H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22+,26+,27+,28-/m1/s1

AuxInfo 1/1/N:23,21,22,27,5,4,24,6,7,8,9,10,25,26,28,12,16,15,11,13,17,18,1,2,3,14,19,20,29,30,35,36,37,31,32,33,34/E:(36,37)/F:23,21,22,27,5,4,24,6,7,8,9,10,25,26,28,12,16,15,11,13,17,18,1,2,3,14,19,20,29,30,35,36,37,31,32,34,33/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;s2;s3;s24;s15s23s27;s1s25;s2s26;d1;d2;d3;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;s27;s28;s29;s30;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.116,8.0132,0;-2.3894,9.3666,0;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;.5285,7.2486,0;-1.7449,8.602,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;-1.1004,7.8374,0;2.4973,7.6003,0;.2239,8.9537,0;-2.0495,10.3071,0;-3.3738,9.1908,0;-.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;.9108,7.5708,0;.1462,6.9264,0;-1.3626,8.9242,0;-2.1272,8.2798,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.003,6.0138,0;-1.2704,7.3672,0;-3.6961,9.5731,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI181901

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181901.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181901.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181901.sdf

Formula	C₂₈H₄₆N₂O₇
MW	522.68
InChIKey	HAYYIOAHIPQKBA-ARQKVUJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.02
logP	2.4629
PSA	156.19
MR	138.995
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.78086
PM7_Total_Energy_ev	-6502.69426
PM7_Electronic_Energy_ev	-67054.27973
PM7_Dipole_Debye	4.41382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	500.71
PM7_COSMO_Volue_cubic_ang	659.87
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	10.567
PM7_Global_Hardness_ev	5.2835
PM7_Global_Softness_ev	0.18926847733509983
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.320875
PM7_Electrophilicity_ev	2.026474519731239
OPENEYE_Name	2-[[2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},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]acetyl]amino]acetic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCC(=O)NCC(=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)NCC(=O)NCC(=O)O)C)C)O)C
InChI	1/C28H46N2O7/c1-15(4-7-23(34)29-13-24(35)30-14-25(36)37)18-5-6-19-26-20(12-22(33)28(18,19)3)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,31-33H,4-14H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/f/h29-30,36H
InChI_3D	1S/C28H46N2O7/c1-15(4-7-23(34)29-13-24(35)30-14-25(36)37)18-5-6-19-26-20(12-22(33)28(18,19)3)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,31-33H,4-14H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22+,26+,27+,28-/m1/s1
AuxInfo	1/1/N:23,21,22,27,5,4,24,6,7,8,9,10,25,26,28,12,16,15,11,13,17,18,1,2,3,14,19,20,29,30,35,36,37,31,32,33,34/E:(36,37)/F:23,21,22,27,5,4,24,6,7,8,9,10,25,26,28,12,16,15,11,13,17,18,1,2,3,14,19,20,29,30,35,36,37,31,32,34,33/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;s2;s3;s24;s15s23s27;s1s25;s2s26;d1;d2;d3;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;s27;s28;s29;s30;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.116,8.0132,0;-2.3894,9.3666,0;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;.5285,7.2486,0;-1.7449,8.602,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;-1.1004,7.8374,0;2.4973,7.6003,0;.2239,8.9537,0;-2.0495,10.3071,0;-3.3738,9.1908,0;-.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;.9108,7.5708,0;.1462,6.9264,0;-1.3626,8.9242,0;-2.1272,8.2798,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.003,6.0138,0;-1.2704,7.3672,0;-3.6961,9.5731,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI181901
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181901.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181901.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181901.sdf