CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4650_p7 (1861)

Formula C₂₆H₃₆NO₄

MW 426.57

InChIKey OIJXLIIMXHRJJH-FKFRSFSXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.5397

PSA 63.36

MR 123.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.14072

PM7_Total_Energy_ev -5039.55713

PM7_Electronic_Energy_ev -52847.76096

PM7_Dipole_Debye 11.85463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -3.339

PM7_COSMO_Area_square_ang 395.7

PM7_COSMO_Volue_cubic_ang 522.44

PM7_Electron_Affinity_ev 3.339

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -7.259

PM7_Electronigativity_ev 7.259

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 6.72105625

OPENEYE_Name (1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-(1-hydroxy-1-methyl-ethyl)-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol

SMILES c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C)O)OC)O

Canonical_SMILES CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[N@H+](CC1)CC1CC1)ccc2O

InChI 1/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/fC26H36NO4/h27H/q+1

InChI_3D 1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/t18-,19-,22-,24-,25+,26-/m1/s1

AuxInfo 1/1/N:22,23,24,8,9,1,2,10,11,12,14,7,13,25,15,3,6,16,17,4,5,18,26,20,19,21,27,29,30,31,28/E:(1,2)(4,5)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;s15;s16s22s23;s14s17s25;s5s18;s6;s26;s21s24;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s27;/rC:-1.167,3.0638,0;-1.9103,3.7327,0;-.216,3.3732,0;-.0085,4.3514,0;-.7518,5.0202,0;-1.7028,4.7109,0;1.2739,2.8956,0;;1,0,0;2.5515,5.2124,0;2.3432,6.1905,0;-.0085,4.3514,0;2.5515,5.2124,0;-.0081,3.3514,0;.5,.8682,0;2.3432,6.1905,0;2.0168,3.5649,0;.6491,5.8298,0;.8574,4.8517,0;1.8086,4.543,0;1.392,6.4992,0;4.0568,7.2516,0;5.0915,6.2875,0;.9755,8.4553,0;-.2663,1.5107,0;4.0921,6.2522,0;.8581,2.8517,0;-.3454,5.9339,0;-2.4462,5.3797,0;4.1274,5.2528,0;1.1838,7.4772,0;-1.2707,2.5747,0;-2.3858,3.578,0;1.0393,2.454,0;1.668,2.5879,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;2.8166,4.7885,0;3.015,5.3999,0;2.8429,6.2081,0;2.4126,6.6857,0;-.1796,4.8212,0;-.5008,4.2644,0;2.8166,4.7885,0;3.015,5.3999,0;-.5005,3.438,0;-.1789,2.8815,0;.8831,1.1895,0;2.4126,6.6857,0;2.4924,3.4106,0;.4944,6.3052,0;3.5572,7.2339,0;4.5565,7.2692,0;4.0392,7.7513,0;5.0739,6.7871,0;5.1091,5.7878,0;5.5912,6.3051,0;.4865,8.3512,0;1.4645,8.5594,0;.8714,8.9443,0;-.5875,1.1276,0;-.6494,1.832,0;-2.3424,5.8689,0;4.5689,5.0182,0;1.1796,2.4688,0;

Duplicates ChEBI4650_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p7.sdf

Formula	C₂₆H₃₆NO₄
MW	426.57
InChIKey	OIJXLIIMXHRJJH-FKFRSFSXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.5397
PSA	63.36
MR	123.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.14072
PM7_Total_Energy_ev	-5039.55713
PM7_Electronic_Energy_ev	-52847.76096
PM7_Dipole_Debye	11.85463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-3.339
PM7_COSMO_Area_square_ang	395.7
PM7_COSMO_Volue_cubic_ang	522.44
PM7_Electron_Affinity_ev	3.339
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-7.259
PM7_Electronigativity_ev	7.259
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	6.72105625
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-(1-hydroxy-1-methyl-ethyl)-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C)O)OC)O
Canonical_SMILES	CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[N@H+](CC1)CC1CC1)ccc2O
InChI	1/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/fC26H36NO4/h27H/q+1
InChI_3D	1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/t18-,19-,22-,24-,25+,26-/m1/s1
AuxInfo	1/1/N:22,23,24,8,9,1,2,10,11,12,14,7,13,25,15,3,6,16,17,4,5,18,26,20,19,21,27,29,30,31,28/E:(1,2)(4,5)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;s15;s16s22s23;s14s17s25;s5s18;s6;s26;s21s24;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s27;/rC:-1.167,3.0638,0;-1.9103,3.7327,0;-.216,3.3732,0;-.0085,4.3514,0;-.7518,5.0202,0;-1.7028,4.7109,0;1.2739,2.8956,0;;1,0,0;2.5515,5.2124,0;2.3432,6.1905,0;-.0085,4.3514,0;2.5515,5.2124,0;-.0081,3.3514,0;.5,.8682,0;2.3432,6.1905,0;2.0168,3.5649,0;.6491,5.8298,0;.8574,4.8517,0;1.8086,4.543,0;1.392,6.4992,0;4.0568,7.2516,0;5.0915,6.2875,0;.9755,8.4553,0;-.2663,1.5107,0;4.0921,6.2522,0;.8581,2.8517,0;-.3454,5.9339,0;-2.4462,5.3797,0;4.1274,5.2528,0;1.1838,7.4772,0;-1.2707,2.5747,0;-2.3858,3.578,0;1.0393,2.454,0;1.668,2.5879,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;2.8166,4.7885,0;3.015,5.3999,0;2.8429,6.2081,0;2.4126,6.6857,0;-.1796,4.8212,0;-.5008,4.2644,0;2.8166,4.7885,0;3.015,5.3999,0;-.5005,3.438,0;-.1789,2.8815,0;.8831,1.1895,0;2.4126,6.6857,0;2.4924,3.4106,0;.4944,6.3052,0;3.5572,7.2339,0;4.5565,7.2692,0;4.0392,7.7513,0;5.0739,6.7871,0;5.1091,5.7878,0;5.5912,6.3051,0;.4865,8.3512,0;1.4645,8.5594,0;.8714,8.9443,0;-.5875,1.1276,0;-.6494,1.832,0;-2.3424,5.8689,0;4.5689,5.0182,0;1.1796,2.4688,0;
Duplicates	ChEBI4650_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p7.sdf