CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7626_p7 (3414)

Formula C₂₃H₃₈NO₅

MW 408.56

InChIKey UYLBTGMINJIZAG-WXTKOCIUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.0585

PSA 100.44

MR 113.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.52782

PM7_Total_Energy_ev -4994.8799

PM7_Electronic_Energy_ev -45919.57761

PM7_Dipole_Debye 40.01392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.37

PM7_LUMO_Energy_ev -4.291

PM7_COSMO_Area_square_ang 422.89

PM7_COSMO_Volue_cubic_ang 519.24

PM7_Electron_Affinity_ev 4.291

PM7_Ionization_Energy_ev 11.37

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -7.8305

PM7_Electronigativity_ev 7.8305

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 8.661778535103828

OPENEYE_Name 2-[(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]acetyl]oxyethyl-methyl-ammonium

SMILES C1(=CC(=O)OCC[NH2+]C)CCC2C(C1C)C(CC3C2(CCC(C3(C=O)C)O)C)O

Canonical_SMILES C[NH2+]CCOC(=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/p+1/fC23H38NO5/h24H/q+1

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/p+1/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1

AuxInfo 1/1/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/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;-1.75,.0122,0;4.2347,2.5769,0;-2.2439,.8817,0;.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;-.4273,1.215,0;6.1842,1.4479,0;4.0202,-.0268,0;-5.2198,4.3665,0;-4.2318,2.6276,0;-3.7379,1.7581,0;-4.7258,3.4971,0;5.0009,3.2195,0;-1.7379,1.7442,0;6.3782,-1.1569,0;1.082,2.0793,0;-3.2439,.8886,0;-2.003,-.4191,0;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;-.6018,.7465,0;-.2528,1.6836,0;-.8959,1.3895,0;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;-4.785,4.6135,0;-5.6545,4.1196,0;-5.4667,4.8013,0;-3.7971,2.8746,0;-4.6666,2.3806,0;-4.1726,1.5111,0;-3.3031,2.0051,0;-5.1605,3.2501,0;6.8486,-.9875,0;.9971,2.572,0;-4.2911,3.744,0;

Duplicates ChEBI7626_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p7.sdf

Formula	C₂₃H₃₈NO₅
MW	408.56
InChIKey	UYLBTGMINJIZAG-WXTKOCIUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.0585
PSA	100.44
MR	113.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.52782
PM7_Total_Energy_ev	-4994.8799
PM7_Electronic_Energy_ev	-45919.57761
PM7_Dipole_Debye	40.01392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.37
PM7_LUMO_Energy_ev	-4.291
PM7_COSMO_Area_square_ang	422.89
PM7_COSMO_Volue_cubic_ang	519.24
PM7_Electron_Affinity_ev	4.291
PM7_Ionization_Energy_ev	11.37
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-7.8305
PM7_Electronigativity_ev	7.8305
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	8.661778535103828
OPENEYE_Name	2-[(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]acetyl]oxyethyl-methyl-ammonium
SMILES	C1(=CC(=O)OCC[NH2+]C)CCC2C(C1C)C(CC3C2(CCC(C3(C=O)C)O)C)O
Canonical_SMILES	C[NH2+]CCOC(=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/p+1/fC23H38NO5/h24H/q+1
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/p+1/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1
AuxInfo	1/1/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/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;-1.75,.0122,0;4.2347,2.5769,0;-2.2439,.8817,0;.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;-.4273,1.215,0;6.1842,1.4479,0;4.0202,-.0268,0;-5.2198,4.3665,0;-4.2318,2.6276,0;-3.7379,1.7581,0;-4.7258,3.4971,0;5.0009,3.2195,0;-1.7379,1.7442,0;6.3782,-1.1569,0;1.082,2.0793,0;-3.2439,.8886,0;-2.003,-.4191,0;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;-.6018,.7465,0;-.2528,1.6836,0;-.8959,1.3895,0;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;-4.785,4.6135,0;-5.6545,4.1196,0;-5.4667,4.8013,0;-3.7971,2.8746,0;-4.6666,2.3806,0;-4.1726,1.5111,0;-3.3031,2.0051,0;-5.1605,3.2501,0;6.8486,-.9875,0;.9971,2.572,0;-4.2911,3.744,0;
Duplicates	ChEBI7626_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7626_p7.sdf