CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31558_s0_p7 (9549)

Formula C₃₈H₂₅N₄O₇

MW 649.64

InChIKey VZGLAEVBWIUHFI-DPEQEAAHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.9

logP 6.5547

PSA 163.68

MR 182.816

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.6715

PM7_Total_Energy_ev -7814.45051

PM7_Electronic_Energy_ev -83544.37358

PM7_Dipole_Debye 30.99975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.028

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 573.32

PM7_COSMO_Volue_cubic_ang 723.2

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 6.028

PM7_Energy_Gap_ev 4.828

PM7_Global_Hardness_ev 2.414

PM7_Global_Softness_ev 0.4142502071251036

PM7_Chemical_Potential_ev -3.614

PM7_Electronigativity_ev 3.614

PM7_Back_Donation_Energy_ev -0.6035

PM7_Electrophilicity_ev 2.7052601491300745

OPENEYE_Name (16~{R})-11-[(1~{S})-1-(2-hydroxy-6-methyl-benzoyl)oxyethyl]-16-methyl-6,13,22-triaza-1-azoniaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{21,29}.0^{23,28}]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19,21,23,25,27-tetradecaene-4,24-dicarboxylate

SMILES c1cc(c2c(c1)[n+]-3c4c(cccc4n2)C(c5c3cc(c6c5nc7c(cccc7n6)C(C)OC(=O)c8c(cccc8O)C)C(=O)[O-])C)C(=O)[O-]

Canonical_SMILES O=C(c1c(C)cccc1O)O[C@H](c1cccc2c1nc1c(n2)c(cc2c1[C@H](C)c1cccc3c1[n+]2c1cccc(c1n3)C(=O)O)C(=O)O)C

InChI 1/C38H26N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19H,1-3H3,(H2-,43,44,45,46,47,48)/p-1/fC38H25N4O7/h43H/q-1

InChI_3D 1S/C38H26N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19H,1-3H3,(H2-,43,44,45,46,47,48)/p+1/t18-,19+/m1/s1

AuxInfo 1/2/N:35,36,37,4,2,3,1,8,6,7,5,9,11,10,12,13,19,34,38,17,20,14,15,21,25,26,29,30,16,18,24,27,22,23,28,31,32,33,39,41,40,42,46,43,47,44,48,45,49/E:(44,45)(46,47)/F:m/E:m/CRV:42+1,47-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;s3;s1;d2;s4;;s5;d13;;d6;;s8d16;s7;d9;s15;s18s22;d20s21;s11;d10;d14s26;s17s25;s13d18;d12s16;s14;s15;s16;s17s18;s19;s34;;s20s37;s21d22;d23s24;d25s27;s26d28s29;d31;d32;d33;s30;s31;s32;s33s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s46;/rC:7.1233,9.5465,0;8.108,4.3474,0;.6106,5.2355,0;-.8675,.4975,0;8.1233,9.5435,0;7.108,4.3503,0;1.108,4.368,0;;1.1131,6.1001,0;6.6208,8.6819,0;8.6105,5.2119,0;-.8675,1.5027,0;5.1182,7.8203,0;8.6207,8.676,0;4.1182,7.8233,0;.8675,1.5027,0;6.6105,5.2178,0;5.1131,6.0883,0;.8675,.4975,0;2.108,4.3651,0;2.1131,6.0971,0;3.6157,6.9587,0;4.1131,6.0912,0;2.6106,5.2296,0;8.1131,6.0794,0;7.1182,7.8144,0;8.1182,7.8115,0;7.1131,6.0824,0;5.6157,6.9528,0;0,2.0104,0;9.6207,8.6731,0;3.6208,8.6908,0;1.735,2.0001,0;5.6105,5.2208,0;1.7328,-.0038,0;4.6698,4.8815,0;3.1029,2.6301,0;2.6054,3.4976,0;2.6157,6.9617,0;3.6106,5.2267,0;8.6156,6.944,0;6.6156,6.9499,0;10.1233,9.5376,0;2.6208,8.6937,0;2.5995,1.4976,0;0,3.0104,0;10.1182,7.8056,0;4.1233,9.5553,0;1.7379,3.0001,0;6.8746,9.9802,0;8.3567,3.9136,0;.1106,5.237,0;-1.3001,.2469,0;8.3746,9.9758,0;6.8567,3.9181,0;.8567,3.9358,0;0,-.5,0;.8644,6.5338,0;6.1208,8.6834,0;9.1105,5.2104,0;-1.3012,1.7514,0;5.3695,8.2526,0;5.6959,4.7281,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.5002,5.3519,0;4.8395,4.4112,0;4.1995,4.7119,0;2.6691,2.3814,0;3.5366,2.8788,0;3.3516,2.1963,0;3.0392,3.7463,0;-.433,3.2604,0;

Duplicates ChEBI31558_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31558_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31558_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31558_s0_p7.sdf

Formula	C₃₈H₂₅N₄O₇
MW	649.64
InChIKey	VZGLAEVBWIUHFI-DPEQEAAHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.9
logP	6.5547
PSA	163.68
MR	182.816
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.6715
PM7_Total_Energy_ev	-7814.45051
PM7_Electronic_Energy_ev	-83544.37358
PM7_Dipole_Debye	30.99975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.028
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	573.32
PM7_COSMO_Volue_cubic_ang	723.2
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	6.028
PM7_Energy_Gap_ev	4.828
PM7_Global_Hardness_ev	2.414
PM7_Global_Softness_ev	0.4142502071251036
PM7_Chemical_Potential_ev	-3.614
PM7_Electronigativity_ev	3.614
PM7_Back_Donation_Energy_ev	-0.6035
PM7_Electrophilicity_ev	2.7052601491300745
OPENEYE_Name	(16~{R})-11-[(1~{S})-1-(2-hydroxy-6-methyl-benzoyl)oxyethyl]-16-methyl-6,13,22-triaza-1-azoniaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{21,29}.0^{23,28}]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19,21,23,25,27-tetradecaene-4,24-dicarboxylate
SMILES	c1cc(c2c(c1)[n+]-3c4c(cccc4n2)C(c5c3cc(c6c5nc7c(cccc7n6)C(C)OC(=O)c8c(cccc8O)C)C(=O)[O-])C)C(=O)[O-]
Canonical_SMILES	O=C(c1c(C)cccc1O)O[C@H](c1cccc2c1nc1c(n2)c(cc2c1[C@H](C)c1cccc3c1[n+]2c1cccc(c1n3)C(=O)O)C(=O)O)C
InChI	1/C38H26N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19H,1-3H3,(H2-,43,44,45,46,47,48)/p-1/fC38H25N4O7/h43H/q-1
InChI_3D	1S/C38H26N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19H,1-3H3,(H2-,43,44,45,46,47,48)/p+1/t18-,19+/m1/s1
AuxInfo	1/2/N:35,36,37,4,2,3,1,8,6,7,5,9,11,10,12,13,19,34,38,17,20,14,15,21,25,26,29,30,16,18,24,27,22,23,28,31,32,33,39,41,40,42,46,43,47,44,48,45,49/E:(44,45)(46,47)/F:m/E:m/CRV:42+1,47-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;s3;s1;d2;s4;;s5;d13;;d6;;s8d16;s7;d9;s15;s18s22;d20s21;s11;d10;d14s26;s17s25;s13d18;d12s16;s14;s15;s16;s17s18;s19;s34;;s20s37;s21d22;d23s24;d25s27;s26d28s29;d31;d32;d33;s30;s31;s32;s33s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s46;/rC:7.1233,9.5465,0;8.108,4.3474,0;.6106,5.2355,0;-.8675,.4975,0;8.1233,9.5435,0;7.108,4.3503,0;1.108,4.368,0;;1.1131,6.1001,0;6.6208,8.6819,0;8.6105,5.2119,0;-.8675,1.5027,0;5.1182,7.8203,0;8.6207,8.676,0;4.1182,7.8233,0;.8675,1.5027,0;6.6105,5.2178,0;5.1131,6.0883,0;.8675,.4975,0;2.108,4.3651,0;2.1131,6.0971,0;3.6157,6.9587,0;4.1131,6.0912,0;2.6106,5.2296,0;8.1131,6.0794,0;7.1182,7.8144,0;8.1182,7.8115,0;7.1131,6.0824,0;5.6157,6.9528,0;0,2.0104,0;9.6207,8.6731,0;3.6208,8.6908,0;1.735,2.0001,0;5.6105,5.2208,0;1.7328,-.0038,0;4.6698,4.8815,0;3.1029,2.6301,0;2.6054,3.4976,0;2.6157,6.9617,0;3.6106,5.2267,0;8.6156,6.944,0;6.6156,6.9499,0;10.1233,9.5376,0;2.6208,8.6937,0;2.5995,1.4976,0;0,3.0104,0;10.1182,7.8056,0;4.1233,9.5553,0;1.7379,3.0001,0;6.8746,9.9802,0;8.3567,3.9136,0;.1106,5.237,0;-1.3001,.2469,0;8.3746,9.9758,0;6.8567,3.9181,0;.8567,3.9358,0;0,-.5,0;.8644,6.5338,0;6.1208,8.6834,0;9.1105,5.2104,0;-1.3012,1.7514,0;5.3695,8.2526,0;5.6959,4.7281,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.5002,5.3519,0;4.8395,4.4112,0;4.1995,4.7119,0;2.6691,2.3814,0;3.5366,2.8788,0;3.3516,2.1963,0;3.0392,3.7463,0;-.433,3.2604,0;
Duplicates	ChEBI31558_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31558_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31558_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31558_s0_p7.sdf