CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188884_p7 (103163)

Formula C₂₈H₃₈N₃O₄

MW 480.63

InChIKey DYVLXWPZFQQUIU-XOFKFCHMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.4975

PSA 75.47

MR 145.722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.49593

PM7_Total_Energy_ev -5684.66045

PM7_Electronic_Energy_ev -60201.42589

PM7_Dipole_Debye 16.63474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 439.39

PM7_COSMO_Volue_cubic_ang 586.9

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 6.504

PM7_Global_Hardness_ev 3.252

PM7_Global_Softness_ev 0.3075030750307503

PM7_Chemical_Potential_ev -7.037

PM7_Electronigativity_ev 7.037

PM7_Back_Donation_Energy_ev -0.813

PM7_Electrophilicity_ev 7.613679120541206

OPENEYE_Name (1~{S},3~{R},6~{R},7~{R},9~{S},11~{R})-6-hydroxy-4',4',6,10,10,13-hexamethyl-spiro[13-aza-3-azoniatetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane-11,8'-9,10-dihydro-[1,4]dioxepino[2,3-g]indole]-14-one

SMILES c1cc2c(c3c1C4(CC56C[NH+]7CCC(C7(C(=O)N5C)CC6C4(C)C)(C)O)CN3)OC=CC(O2)(C)C

Canonical_SMILES CN1C(=O)[C@]23C[C@@H]4[C@]1(C[N@H+]2CC[C@@]3(C)O)C[C@]1(C4(C)C)CNc2c1ccc1c2OC=CC(O1)(C)C

InChI 1/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/p+1/fC28H38N3O4/h31H/q+1

InChI_3D 1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/p+1/t19-,25+,26-,27+,28-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,28,1,2,10,7,13,8,11,12,14,15,3,5,16,4,6,9,18,21,22,17,20,19,29,30,31,32,35,33,34/E:(1,2)(3,4)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;;;;;s10;;;s11;s3s12s14;s7;s9s11;s12s15s16;s16s17;s10s19;s18;s18;s21;s21;s22;;s4s14;s9s20s28;s13s15s19;d9;s6s8;s5s18;s22;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s35;s31;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;.5,-3.9227,0;1.401,-3.4888,0;2.8675,-.085,0;1.3894,2.0594,0;2.5074,1.6092,0;.7556,1.1499,0;.7202,1.3162,0;2.5827,.3364,0;.5511,1.1933,0;3.4855,1.8171,0;1.6691,.7431,0;-.401,-3.4888,0;2.1984,.6581,0;.8601,2.1444,0;3.9855,2.6831,0;2.3029,1.6526,0;-.7904,-5.1949,0;-2.151,-3.4888,0;2.3868,3.3949,0;4.2946,3.6342,0;4.0147,1.2888,0;4.5148,-.6203,0;2.4781,-.6581,0;3.8457,.1229,0;1.2202,.4502,0;2.5585,-1.0361,0;1.6235,-2.5139,0;-.6235,-2.5139,0;2.6119,2.6037,0;-.25,.433,0;-1,-.866,0;.5,-4.4227,0;1.7919,-3.8006,0;.9848,2.3533,0;1.6394,2.4924,0;2.0123,1.6788,0;2.4899,2.1089,0;.6011,.6744,0;.2665,1.2538,0;.3157,1.0223,0;.3857,1.6878,0;2.7372,.8119,0;3.0717,.2325,0;.2433,.7993,0;.1096,1.4281,0;3.7355,2.2501,0;-1.2778,-5.0837,0;-.3029,-5.3062,0;-.9016,-5.6824,0;-2.151,-3.9888,0;-2.151,-2.9888,0;-2.651,-3.4888,0;2.1835,2.9381,0;2.5902,3.8517,0;1.9301,3.5983,0;3.819,3.7887,0;4.7701,3.4797,0;4.4491,4.1097,0;3.9107,.7997,0;4.1186,1.7779,0;4.5037,1.1848,0;4.8864,-.2857,0;4.1432,-.9548,0;4.8493,-.9918,0;2.8497,-.9927,0;2.2774,2.9753,0;1.0657,-.0253,0;

Duplicates ChEBI188884_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188884_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188884_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188884_p7.sdf

Formula	C₂₈H₃₈N₃O₄
MW	480.63
InChIKey	DYVLXWPZFQQUIU-XOFKFCHMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.4975
PSA	75.47
MR	145.722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.49593
PM7_Total_Energy_ev	-5684.66045
PM7_Electronic_Energy_ev	-60201.42589
PM7_Dipole_Debye	16.63474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	439.39
PM7_COSMO_Volue_cubic_ang	586.9
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	6.504
PM7_Global_Hardness_ev	3.252
PM7_Global_Softness_ev	0.3075030750307503
PM7_Chemical_Potential_ev	-7.037
PM7_Electronigativity_ev	7.037
PM7_Back_Donation_Energy_ev	-0.813
PM7_Electrophilicity_ev	7.613679120541206
OPENEYE_Name	(1~{S},3~{R},6~{R},7~{R},9~{S},11~{R})-6-hydroxy-4',4',6,10,10,13-hexamethyl-spiro[13-aza-3-azoniatetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane-11,8'-9,10-dihydro-[1,4]dioxepino[2,3-g]indole]-14-one
SMILES	c1cc2c(c3c1C4(CC56C[NH+]7CCC(C7(C(=O)N5C)CC6C4(C)C)(C)O)CN3)OC=CC(O2)(C)C
Canonical_SMILES	CN1C(=O)[C@]23C[C@@H]4[C@]1(C[N@H+]2CC[C@@]3(C)O)C[C@]1(C4(C)C)CNc2c1ccc1c2OC=CC(O1)(C)C
InChI	1/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/p+1/fC28H38N3O4/h31H/q+1
InChI_3D	1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/p+1/t19-,25+,26-,27+,28-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,28,1,2,10,7,13,8,11,12,14,15,3,5,16,4,6,9,18,21,22,17,20,19,29,30,31,32,35,33,34/E:(1,2)(3,4)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;;;;;s10;;;s11;s3s12s14;s7;s9s11;s12s15s16;s16s17;s10s19;s18;s18;s21;s21;s22;;s4s14;s9s20s28;s13s15s19;d9;s6s8;s5s18;s22;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s35;s31;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;.5,-3.9227,0;1.401,-3.4888,0;2.8675,-.085,0;1.3894,2.0594,0;2.5074,1.6092,0;.7556,1.1499,0;.7202,1.3162,0;2.5827,.3364,0;.5511,1.1933,0;3.4855,1.8171,0;1.6691,.7431,0;-.401,-3.4888,0;2.1984,.6581,0;.8601,2.1444,0;3.9855,2.6831,0;2.3029,1.6526,0;-.7904,-5.1949,0;-2.151,-3.4888,0;2.3868,3.3949,0;4.2946,3.6342,0;4.0147,1.2888,0;4.5148,-.6203,0;2.4781,-.6581,0;3.8457,.1229,0;1.2202,.4502,0;2.5585,-1.0361,0;1.6235,-2.5139,0;-.6235,-2.5139,0;2.6119,2.6037,0;-.25,.433,0;-1,-.866,0;.5,-4.4227,0;1.7919,-3.8006,0;.9848,2.3533,0;1.6394,2.4924,0;2.0123,1.6788,0;2.4899,2.1089,0;.6011,.6744,0;.2665,1.2538,0;.3157,1.0223,0;.3857,1.6878,0;2.7372,.8119,0;3.0717,.2325,0;.2433,.7993,0;.1096,1.4281,0;3.7355,2.2501,0;-1.2778,-5.0837,0;-.3029,-5.3062,0;-.9016,-5.6824,0;-2.151,-3.9888,0;-2.151,-2.9888,0;-2.651,-3.4888,0;2.1835,2.9381,0;2.5902,3.8517,0;1.9301,3.5983,0;3.819,3.7887,0;4.7701,3.4797,0;4.4491,4.1097,0;3.9107,.7997,0;4.1186,1.7779,0;4.5037,1.1848,0;4.8864,-.2857,0;4.1432,-.9548,0;4.8493,-.9918,0;2.8497,-.9927,0;2.2774,2.9753,0;1.0657,-.0253,0;
Duplicates	ChEBI188884_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188884_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188884_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188884_p7.sdf