CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3454_p7 (1273)

Formula C₂₄H₄₀NO₄

MW 406.58

InChIKey GMHWATCMBXIANN-JYQAPFRHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.039

PSA 68.04

MR 116.947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.46076

PM7_Total_Energy_ev -4849.75914

PM7_Electronic_Energy_ev -45141.11097

PM7_Dipole_Debye 36.46357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.499

PM7_LUMO_Energy_ev -4.287

PM7_COSMO_Area_square_ang 432.9

PM7_COSMO_Volue_cubic_ang 529.89

PM7_Electron_Affinity_ev 4.287

PM7_Ionization_Energy_ev 11.499

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -7.893

PM7_Electronigativity_ev 7.893

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 8.638304076539102

OPENEYE_Name 2-[(2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},7~{S},8~{a}~{R},10~{a}~{S})-7-hydroxy-1,4~{b},8,8-tetramethyl-10-oxo-1,3,4,4~{a},5,6,7,8~{a},9,10~{a}-decahydrophenanthren-2-ylidene]acetyl]oxyethyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](CCOC(=O)/C=C/1CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C

InChI 1/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/fC24H40NO4/h25H/q+1

InChI_3D 1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1

AuxInfo 1/1/N:17,19,20,18,21,22,5,7,8,9,23,24,3,6,10,1,13,2,12,14,4,11,16,15,25,26,28,27,29/E:(2,3)(5,6)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s3;s1;s2;s5;;s8;s1;s2s10;s6;s7s11;s8;s9s12s13;s12s14;s10;s15;s16;s16;;;;s23;s21s22s23;d2;d4;s14;s4s24;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s25;/rC:;2.0203,1.7335,0;-1,.007,0;-1.4939,.8764,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;.5098,.866,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;5.0414,-.0275,0;3.0202,-.024,0;4.5383,.8534,0;.6898,1.8497,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-3.1063,3.9858,0;-4.4698,4.3613,0;-3.4818,2.6224,0;-2.9879,1.7529,0;-3.9758,3.4918,0;1.5231,2.6011,0;-.9879,1.739,0;6.3782,-1.1569,0;-2.4939,.8834,0;-1.253,-.4243,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4995,1.9011,0;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;.0412,1.0405,0;2.0098,.8577,0;3.0288,.8539,0;1.5078,-.0117,0;5.4257,.2923,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;4.0188,-.5268,0;4.0216,.4732,0;4.5202,-.0281,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;-2.8593,3.5511,0;-3.3533,4.4205,0;-2.6716,4.2328,0;-4.035,4.6083,0;-4.9045,4.1143,0;-4.7168,4.7961,0;-3.0471,2.8693,0;-3.9166,2.3754,0;-3.4226,1.5059,0;-2.5531,1.9999,0;6.8486,-.9875,0;-4.4106,3.2449,0;

Duplicates ChEBI3454_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3454_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3454_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3454_p7.sdf

Formula	C₂₄H₄₀NO₄
MW	406.58
InChIKey	GMHWATCMBXIANN-JYQAPFRHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.039
PSA	68.04
MR	116.947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.46076
PM7_Total_Energy_ev	-4849.75914
PM7_Electronic_Energy_ev	-45141.11097
PM7_Dipole_Debye	36.46357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.499
PM7_LUMO_Energy_ev	-4.287
PM7_COSMO_Area_square_ang	432.9
PM7_COSMO_Volue_cubic_ang	529.89
PM7_Electron_Affinity_ev	4.287
PM7_Ionization_Energy_ev	11.499
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-7.893
PM7_Electronigativity_ev	7.893
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	8.638304076539102
OPENEYE_Name	2-[(2~{E})-2-[(1~{R},4~{a}~{S},4~{b}~{R},7~{S},8~{a}~{R},10~{a}~{S})-7-hydroxy-1,4~{b},8,8-tetramethyl-10-oxo-1,3,4,4~{a},5,6,7,8~{a},9,10~{a}-decahydrophenanthren-2-ylidene]acetyl]oxyethyl-dimethyl-ammonium
SMILES	C1(=CC(=O)OCC[NH+](C)C)CCC2C(C1C)C(=O)CC3C2(CCC(C3(C)C)O)C
Canonical_SMILES	C[NH+](CCOC(=O)/C=C/1CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C
InChI	1/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/fC24H40NO4/h25H/q+1
InChI_3D	1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1
AuxInfo	1/1/N:17,19,20,18,21,22,5,7,8,9,23,24,3,6,10,1,13,2,12,14,4,11,16,15,25,26,28,27,29/E:(2,3)(5,6)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s3;s1;s2;s5;;s8;s1;s2s10;s6;s7s11;s8;s9s12s13;s12s14;s10;s15;s16;s16;;;;s23;s21s22s23;d2;d4;s14;s4s24;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s25;/rC:;2.0203,1.7335,0;-1,.007,0;-1.4939,.8764,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;.5098,.866,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;5.0414,-.0275,0;3.0202,-.024,0;4.5383,.8534,0;.6898,1.8497,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-3.1063,3.9858,0;-4.4698,4.3613,0;-3.4818,2.6224,0;-2.9879,1.7529,0;-3.9758,3.4918,0;1.5231,2.6011,0;-.9879,1.739,0;6.3782,-1.1569,0;-2.4939,.8834,0;-1.253,-.4243,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4995,1.9011,0;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;.0412,1.0405,0;2.0098,.8577,0;3.0288,.8539,0;1.5078,-.0117,0;5.4257,.2923,0;.198,1.9397,0;1.1817,1.7596,0;.7798,2.3415,0;4.0188,-.5268,0;4.0216,.4732,0;4.5202,-.0281,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;-2.8593,3.5511,0;-3.3533,4.4205,0;-2.6716,4.2328,0;-4.035,4.6083,0;-4.9045,4.1143,0;-4.7168,4.7961,0;-3.0471,2.8693,0;-3.9166,2.3754,0;-3.4226,1.5059,0;-2.5531,1.9999,0;6.8486,-.9875,0;-4.4106,3.2449,0;
Duplicates	ChEBI3454_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3454_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3454_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3454_p7.sdf