CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00309_p7 (281)

Formula C₄₃H₅₇N₅O₇

MW 755.95

InChIKey HHJUWIANJFBDHT-ZWIRVHCPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 55

Number_Rings 9

Number_Bonds 120

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.85

logP 3.8019

PSA 167.22

MR 221.528

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.54652

PM7_Total_Energy_ev -9033.98365

PM7_Electronic_Energy_ev -126368.6903

PM7_Dipole_Debye 12.63465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.524

PM7_LUMO_Energy_ev -4.792

PM7_COSMO_Area_square_ang 622.18

PM7_COSMO_Volue_cubic_ang 912.22

PM7_Electron_Affinity_ev 4.792

PM7_Ionization_Energy_ev 12.524

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -8.658

PM7_Electronigativity_ev 8.658

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 9.694899637868598

OPENEYE_Name methyl (1~{S},13~{S},15~{R},17~{S})-13-[(1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-11-aza-1-azoniatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(CC4CC(C[NH+](C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CC[NH+]9C8C(C=CC9)(C(C7(C(=O)N)O)O)CC)C)C(=O)OC

Canonical_SMILES COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@H+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)N)O)(CC)C=CC1

InChI 1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/p+2/fC43H57N5O7/h47-48H,44H2/q+2

InChI_3D 1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/p+2/t25-,34-,35+,36+,39-,40+,41+,42-,43-/m0/s1

AuxInfo 1/1/N:38,37,39,40,41,43,42,1,2,15,3,4,19,16,21,20,24,25,5,6,23,22,26,27,28,7,10,8,9,11,12,13,14,29,30,31,17,18,36,34,33,32,35,48,44,45,47,46,51,49,50,53,52,54,55/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;s10;s15;;;;s19;s21;;;s22s23s26;;;;s9s14s18s22;s8s21s29s30;s16s29s31;s17s30s31;s23s27;;;;;;s34s37;s36s38;s11s14;s12s30s39;s20s25s29;s24s26s27;s17;d17;d18;s31;s35;s36;s13s40;s18s41;s1;s2;s3;s4;s5;s6;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s48;s48;s51;s52;s53;s46;s47;/rC:2.73,2.3076,0;2.7202,1.1784,0;1.7562,2.8837,0;1.7367,.6255,0;-1.4224,-1.0206,0;.586,-.8206,0;.7789,2.3244,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.291,2.6817,0;.7691,1.1952,0;.1728,-1.7353,0;;-.9599,1.7748,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;.7982,-4.168,0;-2.6899,.5768,0;-.1826,3.7827,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-3.1698,1.9628,0;-4.2152,3.6178,0;-1.1093,4.7139,0;-2.532,-1.827,0;-2.2802,3.4062,0;-3.0666,5.1901,0;-3.3055,2.9536,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-4.1001,4.7356,0;-1.9387,-7.0752,0;-6.8434,4.5442,0;2.281,-3.0462,0;1.7179,1.6915,0;-4.3352,.0353,0;-1.9338,-6.0752,0;-5.8458,4.6138,0;-.3042,.8577,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-2.1538,4.5293,0;1.436,-4.9382,0;1.1463,-3.2306,0;-2.3773,-.3731,0;-.4253,-5.6012,0;.3984,-5.9842,0;-4.3397,5.7065,0;.7227,1.5938,0;-3.6688,.781,0;3.1654,2.5534,0;3.1507,.9241,0;1.7598,3.3837,0;1.7317,.1255,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;.0821,4.2068,0;.2907,3.6216,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.3148,1.4843,0;-3.6682,2.0024,0;-4.4348,3.1685,0;-4.696,3.7553,0;-1.2936,5.1787,0;-.6911,4.988,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.7812,3.438,0;-2.1615,2.9205,0;-3.3452,5.6053,0;-2.7068,5.5373,0;-3.7348,2.6973,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.211,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-6.8086,4.0455,0;-6.8782,5.043,0;-7.3422,4.5094,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;1.7668,1.1939,0;1.669,2.1892,0;2.2155,1.7404,0;-3.9623,-.2979,0;-4.708,.3684,0;-4.6683,-.3376,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-5.811,4.115,0;-5.8806,5.1126,0;-.4627,.3835,0;1.262,-5.4069,0;1.929,-4.8546,0;-.5999,-6.0697,0;.8902,-6.0748,0;-4.82,5.8454,0;-2.7936,-3.3076,0;-2.0418,5.0166,0;

Duplicates DB00309_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00309_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00309_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00309_p7.sdf

Formula	C₄₃H₅₇N₅O₇
MW	755.95
InChIKey	HHJUWIANJFBDHT-ZWIRVHCPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	55
Number_Rings	9
Number_Bonds	120
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.85
logP	3.8019
PSA	167.22
MR	221.528
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.54652
PM7_Total_Energy_ev	-9033.98365
PM7_Electronic_Energy_ev	-126368.6903
PM7_Dipole_Debye	12.63465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.524
PM7_LUMO_Energy_ev	-4.792
PM7_COSMO_Area_square_ang	622.18
PM7_COSMO_Volue_cubic_ang	912.22
PM7_Electron_Affinity_ev	4.792
PM7_Ionization_Energy_ev	12.524
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-8.658
PM7_Electronigativity_ev	8.658
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	9.694899637868598
OPENEYE_Name	methyl (1~{S},13~{S},15~{R},17~{S})-13-[(1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-11-aza-1-azoniatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(CC4CC(C[NH+](C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CC[NH+]9C8C(C=CC9)(C(C7(C(=O)N)O)O)CC)C)C(=O)OC
Canonical_SMILES	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@H+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)N)O)(CC)C=CC1
InChI	1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/p+2/fC43H57N5O7/h47-48H,44H2/q+2
InChI_3D	1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/p+2/t25-,34-,35+,36+,39-,40+,41+,42-,43-/m0/s1
AuxInfo	1/1/N:38,37,39,40,41,43,42,1,2,15,3,4,19,16,21,20,24,25,5,6,23,22,26,27,28,7,10,8,9,11,12,13,14,29,30,31,17,18,36,34,33,32,35,48,44,45,47,46,51,49,50,53,52,54,55/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;s10;s15;;;;s19;s21;;;s22s23s26;;;;s9s14s18s22;s8s21s29s30;s16s29s31;s17s30s31;s23s27;;;;;;s34s37;s36s38;s11s14;s12s30s39;s20s25s29;s24s26s27;s17;d17;d18;s31;s35;s36;s13s40;s18s41;s1;s2;s3;s4;s5;s6;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s48;s48;s51;s52;s53;s46;s47;/rC:2.73,2.3076,0;2.7202,1.1784,0;1.7562,2.8837,0;1.7367,.6255,0;-1.4224,-1.0206,0;.586,-.8206,0;.7789,2.3244,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.291,2.6817,0;.7691,1.1952,0;.1728,-1.7353,0;;-.9599,1.7748,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;.7982,-4.168,0;-2.6899,.5768,0;-.1826,3.7827,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-3.1698,1.9628,0;-4.2152,3.6178,0;-1.1093,4.7139,0;-2.532,-1.827,0;-2.2802,3.4062,0;-3.0666,5.1901,0;-3.3055,2.9536,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-4.1001,4.7356,0;-1.9387,-7.0752,0;-6.8434,4.5442,0;2.281,-3.0462,0;1.7179,1.6915,0;-4.3352,.0353,0;-1.9338,-6.0752,0;-5.8458,4.6138,0;-.3042,.8577,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-2.1538,4.5293,0;1.436,-4.9382,0;1.1463,-3.2306,0;-2.3773,-.3731,0;-.4253,-5.6012,0;.3984,-5.9842,0;-4.3397,5.7065,0;.7227,1.5938,0;-3.6688,.781,0;3.1654,2.5534,0;3.1507,.9241,0;1.7598,3.3837,0;1.7317,.1255,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;.0821,4.2068,0;.2907,3.6216,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.3148,1.4843,0;-3.6682,2.0024,0;-4.4348,3.1685,0;-4.696,3.7553,0;-1.2936,5.1787,0;-.6911,4.988,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.7812,3.438,0;-2.1615,2.9205,0;-3.3452,5.6053,0;-2.7068,5.5373,0;-3.7348,2.6973,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.3862,-5.211,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-6.8086,4.0455,0;-6.8782,5.043,0;-7.3422,4.5094,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;1.7668,1.1939,0;1.669,2.1892,0;2.2155,1.7404,0;-3.9623,-.2979,0;-4.708,.3684,0;-4.6683,-.3376,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-5.811,4.115,0;-5.8806,5.1126,0;-.4627,.3835,0;1.262,-5.4069,0;1.929,-4.8546,0;-.5999,-6.0697,0;.8902,-6.0748,0;-4.82,5.8454,0;-2.7936,-3.3076,0;-2.0418,5.0166,0;
Duplicates	DB00309_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00309_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00309_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00309_p7.sdf