CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14882_p7 (12092)

Formula C₂₄H₂₇N₄O₃

MW 419.5

InChIKey CTLOSZHDGZLOQE-DYTWTHCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.2262

PSA 71.77

MR 131.911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.81067

PM7_Total_Energy_ev -4935.69971

PM7_Electronic_Energy_ev -45789.52603

PM7_Dipole_Debye 8.58362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.721

PM7_LUMO_Energy_ev -4.12

PM7_COSMO_Area_square_ang 411.17

PM7_COSMO_Volue_cubic_ang 490.56

PM7_Electron_Affinity_ev 4.12

PM7_Ionization_Energy_ev 10.721

PM7_Energy_Gap_ev 6.601

PM7_Global_Hardness_ev 3.3005

PM7_Global_Softness_ev 0.30298439630359036

PM7_Chemical_Potential_ev -7.4205

PM7_Electronigativity_ev 7.4205

PM7_Back_Donation_Energy_ev -0.825125

PM7_Electrophilicity_ev 8.341739168307832

OPENEYE_Name 14-methoxy-9-[(4-methylpiperazin-1-ium-1-yl)methyl]-9,19-diazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1,6,11,13(18),14,16-hexaene-8,10-dione

SMILES c1cc2c(c3c4c(c5c(c3[nH]2)CCC5)C(=O)N(C4=O)C[NH+]6CCN(CC6)C)c(c1)OC

Canonical_SMILES COc1cccc2c1c1c([nH]2)c2CCCc2c2c1c(=O)n(c2=O)C[NH+]1CCN(CC1)C

InChI 1/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3/p+1/fC24H27N4O3/h27H/q+1

InChI_3D 1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,17,1,15,16,2,3,18,19,20,21,24,8,9,10,12,7,5,4,6,11,14,13,25,27,28,26,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s6;d7;s8;s2d5;s4d9;d3s5;s6;s7;s8;s9;s15s16;;;s18;s19;;;;s10s11;s13s14s24;s18s19s22;s20s21s24;d13;d14;s12s23;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;/rC:-.2015,8.6878,0;-1.1989,8.6161,0;.3593,7.8598,0;-1.6889,6.0993,0;-1.0747,6.8885,0;-1.5133,5.1149,0;-2.2781,4.4706,0;-3.2185,4.8108,0;-3.394,5.7953,0;-1.6355,7.7165,0;-2.6292,6.4395,0;-.0773,6.9602,0;-.6643,4.5866,0;-1.9017,3.5441,0;-4.1005,4.3396,0;-4.3846,5.9325,0;-4.8212,5.0329,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.4809,6.2039,0;-.2601,2.851,0;-2.5963,7.439,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;.2622,4.963,0;-2.43,2.6951,0;.4835,6.1322,0;.0169,9.1376,0;-1.4793,9.0301,0;.858,7.8957,0;-3.8201,3.9257,0;-4.4829,4.0175,0;-4.8547,6.1026,0;-4.2645,6.4179,0;-5.1283,4.6383,0;-5.2457,5.297,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.4451,6.7026,0;1.5167,5.7052,0;1.9796,6.2398,0;.1223,3.1731,0;-.6425,2.5289,0;-2.9909,7.7461,0;1.1895,1.895,0;

Duplicates DB14882_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p7.sdf

Formula	C₂₄H₂₇N₄O₃
MW	419.5
InChIKey	CTLOSZHDGZLOQE-DYTWTHCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.2262
PSA	71.77
MR	131.911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.81067
PM7_Total_Energy_ev	-4935.69971
PM7_Electronic_Energy_ev	-45789.52603
PM7_Dipole_Debye	8.58362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.721
PM7_LUMO_Energy_ev	-4.12
PM7_COSMO_Area_square_ang	411.17
PM7_COSMO_Volue_cubic_ang	490.56
PM7_Electron_Affinity_ev	4.12
PM7_Ionization_Energy_ev	10.721
PM7_Energy_Gap_ev	6.601
PM7_Global_Hardness_ev	3.3005
PM7_Global_Softness_ev	0.30298439630359036
PM7_Chemical_Potential_ev	-7.4205
PM7_Electronigativity_ev	7.4205
PM7_Back_Donation_Energy_ev	-0.825125
PM7_Electrophilicity_ev	8.341739168307832
OPENEYE_Name	14-methoxy-9-[(4-methylpiperazin-1-ium-1-yl)methyl]-9,19-diazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1,6,11,13(18),14,16-hexaene-8,10-dione
SMILES	c1cc2c(c3c4c(c5c(c3[nH]2)CCC5)C(=O)N(C4=O)C[NH+]6CCN(CC6)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1c1c([nH]2)c2CCCc2c2c1c(=O)n(c2=O)C[NH+]1CCN(CC1)C
InChI	1/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3/p+1/fC24H27N4O3/h27H/q+1
InChI_3D	1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,17,1,15,16,2,3,18,19,20,21,24,8,9,10,12,7,5,4,6,11,14,13,25,27,28,26,30,29,31/E:(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s6;d7;s8;s2d5;s4d9;d3s5;s6;s7;s8;s9;s15s16;;;s18;s19;;;;s10s11;s13s14s24;s18s19s22;s20s21s24;d13;d14;s12s23;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;/rC:-.2015,8.6878,0;-1.1989,8.6161,0;.3593,7.8598,0;-1.6889,6.0993,0;-1.0747,6.8885,0;-1.5133,5.1149,0;-2.2781,4.4706,0;-3.2185,4.8108,0;-3.394,5.7953,0;-1.6355,7.7165,0;-2.6292,6.4395,0;-.0773,6.9602,0;-.6643,4.5866,0;-1.9017,3.5441,0;-4.1005,4.3396,0;-4.3846,5.9325,0;-4.8212,5.0329,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.4809,6.2039,0;-.2601,2.851,0;-2.5963,7.439,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;.2622,4.963,0;-2.43,2.6951,0;.4835,6.1322,0;.0169,9.1376,0;-1.4793,9.0301,0;.858,7.8957,0;-3.8201,3.9257,0;-4.4829,4.0175,0;-4.8547,6.1026,0;-4.2645,6.4179,0;-5.1283,4.6383,0;-5.2457,5.297,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.4451,6.7026,0;1.5167,5.7052,0;1.9796,6.2398,0;.1223,3.1731,0;-.6425,2.5289,0;-2.9909,7.7461,0;1.1895,1.895,0;
Duplicates	DB14882_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14882_p7.sdf