CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42319 (13113)

Formula C₂₀H₂₅NO₅

MW 359.42

InChIKey AWARIMYXKAIIGO-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.872

PSA 99.35

MR 97.1826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.16607

PM7_Total_Energy_ev -4456.13288

PM7_Electronic_Energy_ev -36174.58986

PM7_Dipole_Debye 1.68418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 364.06

PM7_COSMO_Volue_cubic_ang 425.88

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.761159802306425

OPENEYE_Name 2-[(~{E})-[(8~{R},9~{S},13~{S},14~{S},17~{S})-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7~{H}-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid

SMILES c1cc(cc2c1C3CCC4(C(C3CC2=NOCC(=O)O)CCC4O)C)O

Canonical_SMILES OC(=O)CO/N=C/1C[C@@H]2[C@@H](c3c1cc(O)cc3)CC[C@]1([C@H]2CC[C@@H]1O)C

InChI 1/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1

AuxInfo 1/1/N:19,2,1,11,12,10,13,3,9,20,6,5,14,15,4,16,7,17,8,18,21,23,25,22,24,26/E:(24,25)/F:19,2,1,11,12,10,13,3,9,20,6,5,14,15,4,16,7,17,8,18,21,23,25,24,22,26/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s7;;;s11;s10;s5s10;s9s14;s11s15;s12;s13s16s17;s18;s8;w7;d8;s6;s8;s17;s20s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s23;s24;s25;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;3.4693,-3.999,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.4694,-2.999,0;2.6036,-1.4989,0;2.6032,-4.4989,0;-.8653,-.5013,0;4.3352,-4.4991,0;6.3461,4.3663,0;3.4695,-1.999,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9694,-2.9989,0;3.9694,-2.9991,0;-.8646,-1.0013,0;4.3352,-4.9991,0;6.176,4.8365,0;

Duplicates ChEBI42319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42319.sdf

Formula	C₂₀H₂₅NO₅
MW	359.42
InChIKey	AWARIMYXKAIIGO-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.872
PSA	99.35
MR	97.1826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.16607
PM7_Total_Energy_ev	-4456.13288
PM7_Electronic_Energy_ev	-36174.58986
PM7_Dipole_Debye	1.68418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	364.06
PM7_COSMO_Volue_cubic_ang	425.88
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.761159802306425
OPENEYE_Name	2-[(~{E})-[(8~{R},9~{S},13~{S},14~{S},17~{S})-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7~{H}-cyclopenta[a]phenanthren-6-ylidene]amino]oxyacetic acid
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2=NOCC(=O)O)CCC4O)C)O
Canonical_SMILES	OC(=O)CO/N=C/1C[C@@H]2[C@@H](c3c1cc(O)cc3)CC[C@]1([C@H]2CC[C@@H]1O)C
InChI	1/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1
AuxInfo	1/1/N:19,2,1,11,12,10,13,3,9,20,6,5,14,15,4,16,7,17,8,18,21,23,25,22,24,26/E:(24,25)/F:19,2,1,11,12,10,13,3,9,20,6,5,14,15,4,16,7,17,8,18,21,23,25,24,22,26/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s7;;;s11;s10;s5s10;s9s14;s11s15;s12;s13s16s17;s18;s8;w7;d8;s6;s8;s17;s20s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s23;s24;s25;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;3.4693,-3.999,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.4694,-2.999,0;2.6036,-1.4989,0;2.6032,-4.4989,0;-.8653,-.5013,0;4.3352,-4.4991,0;6.3461,4.3663,0;3.4695,-1.999,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9694,-2.9989,0;3.9694,-2.9991,0;-.8646,-1.0013,0;4.3352,-4.9991,0;6.176,4.8365,0;
Duplicates	ChEBI42319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42319.sdf