CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7626_p0 (3413)

Formula C₂₃H₃₇NO₅

MW 407.55

InChIKey UYLBTGMINJIZAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.4756

PSA 95.86

MR 111.949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.59098

PM7_Total_Energy_ev -4988.01296

PM7_Electronic_Energy_ev -45546.72094

PM7_Dipole_Debye 5.19072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 419

PM7_COSMO_Volue_cubic_ang 513.18

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 2.2855676260549664

OPENEYE_Name 2-(methylamino)ethyl (2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},7~{S},8~{R},8~{a}~{R},10~{S},10~{a}~{S})-8-formyl-7,10-dihydroxy-1,4~{b},8-trimethyl-3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydro-1~{H}-phenanthren-2-ylidene]acetate

SMILES C1(=CC(=O)OCCNC)CCC2C(C1C)C(CC3C2(CCC(C3(C=O)C)O)C)O

Canonical_SMILES CNCCOC(=O)/C=C/1CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C=O)O

InChI 1/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3

InChI_3D 1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1

AuxInfo 1/0/N:18,20,19,21,5,6,7,8,22,23,2,9,3,10,1,11,15,12,14,4,13,17,16,24,25,28,27,26,29/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s2;s1;s5;;s7;;s1;s6;s9;s10s11;s7;s9s13;s3s12s14;s8s11s12;s10;s16;s17;;;s22;s21s22;d3;d4;s14;s15;s4s23;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:;-1.75,.0122,0;4.2347,2.5769,0;-2.256,-.8504,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;3.0288,1.7326,0;.5098,.866,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;5.0414,-.0275,0;2.0203,1.7335,0;4.5383,.8534,0;3.0202,-.024,0;-1.1301,1.4768,0;6.1842,1.4479,0;4.0202,-.0268,0;-5.7378,1.772,0;-4.2439,.8956,0;-3.7499,.0261,0;-4.7378,1.765,0;5.0009,3.2195,0;-1.762,-1.7198,0;6.3782,-1.1569,0;.3782,2.3386,0;-3.2559,-.8434,0;-1.9969,.4469,0;3.7649,2.748,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4995,1.9011,0;.5998,1.3578,0;2.2613,.4177,0;3.0288,.8539,0;1.2574,.4289,0;5.4257,.2923,0;2.1083,2.2257,0;-1.3047,1.0082,0;-.9556,1.9454,0;-1.5987,1.6513,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;4.0216,.4732,0;4.0188,-.5268,0;4.5202,-.0281,0;-5.7343,2.272,0;-5.7413,1.272,0;-6.2378,1.7755,0;-3.8091,1.1425,0;-4.6786,.6486,0;-4.1846,-.2209,0;-3.3152,.2731,0;-4.4848,2.1963,0;6.8486,-.9875,0;.2934,2.8313,0;

Duplicates ChEBI7626_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p0.sdf

Formula	C₂₃H₃₇NO₅
MW	407.55
InChIKey	UYLBTGMINJIZAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.4756
PSA	95.86
MR	111.949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.59098
PM7_Total_Energy_ev	-4988.01296
PM7_Electronic_Energy_ev	-45546.72094
PM7_Dipole_Debye	5.19072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	419
PM7_COSMO_Volue_cubic_ang	513.18
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	2.2855676260549664
OPENEYE_Name	2-(methylamino)ethyl (2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},7~{S},8~{R},8~{a}~{R},10~{S},10~{a}~{S})-8-formyl-7,10-dihydroxy-1,4~{b},8-trimethyl-3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydro-1~{H}-phenanthren-2-ylidene]acetate
SMILES	C1(=CC(=O)OCCNC)CCC2C(C1C)C(CC3C2(CCC(C3(C=O)C)O)C)O
Canonical_SMILES	CNCCOC(=O)/C=C/1CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C=O)O
InChI	1/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3
InChI_3D	1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1
AuxInfo	1/0/N:18,20,19,21,5,6,7,8,22,23,2,9,3,10,1,11,15,12,14,4,13,17,16,24,25,28,27,26,29/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s2;s1;s5;;s7;;s1;s6;s9;s10s11;s7;s9s13;s3s12s14;s8s11s12;s10;s16;s17;;;s22;s21s22;d3;d4;s14;s15;s4s23;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:;-1.75,.0122,0;4.2347,2.5769,0;-2.256,-.8504,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;3.0288,1.7326,0;.5098,.866,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;5.0414,-.0275,0;2.0203,1.7335,0;4.5383,.8534,0;3.0202,-.024,0;-1.1301,1.4768,0;6.1842,1.4479,0;4.0202,-.0268,0;-5.7378,1.772,0;-4.2439,.8956,0;-3.7499,.0261,0;-4.7378,1.765,0;5.0009,3.2195,0;-1.762,-1.7198,0;6.3782,-1.1569,0;.3782,2.3386,0;-3.2559,-.8434,0;-1.9969,.4469,0;3.7649,2.748,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4995,1.9011,0;.5998,1.3578,0;2.2613,.4177,0;3.0288,.8539,0;1.2574,.4289,0;5.4257,.2923,0;2.1083,2.2257,0;-1.3047,1.0082,0;-.9556,1.9454,0;-1.5987,1.6513,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;4.0216,.4732,0;4.0188,-.5268,0;4.5202,-.0281,0;-5.7343,2.272,0;-5.7413,1.272,0;-6.2378,1.7755,0;-3.8091,1.1425,0;-4.6786,.6486,0;-4.1846,-.2209,0;-3.3152,.2731,0;-4.4848,2.1963,0;6.8486,-.9875,0;.2934,2.8313,0;
Duplicates	ChEBI7626_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p0.sdf