CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193904_p7 (107241)

Formula C₂₄H₂₈ClN₄O₆

MW 503.96

InChIKey YWWIDMPXCSUNRD-DTCOZOKLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.86

logP 0.8142

PSA 141.99

MR 145.144

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.42577

PM7_Total_Energy_ev -6098.70106

PM7_Electronic_Energy_ev -60962.08242

PM7_Dipole_Debye 42.58447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -5.214

PM7_COSMO_Area_square_ang 432.24

PM7_COSMO_Volue_cubic_ang 563.97

PM7_Electron_Affinity_ev 5.214

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 4.392

PM7_Global_Hardness_ev 2.196

PM7_Global_Softness_ev 0.4553734061930783

PM7_Chemical_Potential_ev -7.41

PM7_Electronigativity_ev 7.41

PM7_Back_Donation_Energy_ev -0.549

PM7_Electrophilicity_ev 12.501844262295082

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{S})-6-[3-chloro-6-(4-methylpiperazin-4-ium-1-yl)benzo[b][1,4]benzodiazepin-5-ium-11-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1ccc2c(c1)C(=[NH+]c3cc(ccc3N2C4C(C(C(C(O4)C(=O)[O-])O)O)O)Cl)N5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCN(CC1)C1=[NH]c2cc(Cl)ccc2N(c2c1cccc2)[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/p+1/fC24H28ClN4O6/h26-27H/q+1

InChI_3D 1S/C24H28ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,26,30-32H,8-11H2,1H3,(H,33,34)/p+1/t18-,19-,20+,21-,23+/m1/s1

AuxInfo 1/1/N:24,1,2,3,4,6,5,17,18,15,16,7,12,8,9,10,11,21,20,22,19,13,23,14,35,25,28,27,26,33,32,34,29,31,30/E:(8,9)(10,11)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOO-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;;s15;s16;s14;s19;s20;s21;s22;;s9d13;s10s11s23;s13s15s16;s17s18s24;d14;s19s23;s14;s20;s21;s22;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s32;s33;s34;s25;s28;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;2.3292,1.193,0;5.9971,-4.2353,0;.5692,2.8382,0;2.1307,3.594,0;.1313,3.7429,0;1.6928,4.4987,0;4.4829,-3.3581,0;4.1395,-4.3028,0;3.1543,-4.474,0;2.5089,-3.7101,0;2.8523,-2.7654,0;-.9069,5.2911,0;3.3333,1.1944,0;2.8446,-1.0154,0;1.5668,2.7682,0;.691,4.5776,0;6.8639,-3.7367,0;3.841,-2.5846,0;5.9956,-5.2353,0;4.1369,-6.0528,0;1.64,-5.3512,0;.9921,-2.8373,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;.6209,2.3409,0;.0883,2.7014,0;2.5364,3.8863,0;2.4887,3.2449,0;-.2735,3.4494,0;-.2286,4.0899,0;1.644,4.9963,0;2.1741,4.6341,0;4.8056,-2.9761,0;4.6319,-4.3899,0;3.325,-4.944,0;2.1884,-4.0939,0;2.3597,-2.6798,0;-1.1108,4.8345,0;-.7031,5.7476,0;-1.3635,5.4949,0;4.5696,-6.3034,0;1.6407,-5.8512,0;.5595,-3.0879,0;3.5499,1.645,0;.8143,5.0621,0;

Duplicates ChEBI193904_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p7.sdf

Formula	C₂₄H₂₈ClN₄O₆
MW	503.96
InChIKey	YWWIDMPXCSUNRD-DTCOZOKLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.86
logP	0.8142
PSA	141.99
MR	145.144
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.42577
PM7_Total_Energy_ev	-6098.70106
PM7_Electronic_Energy_ev	-60962.08242
PM7_Dipole_Debye	42.58447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-5.214
PM7_COSMO_Area_square_ang	432.24
PM7_COSMO_Volue_cubic_ang	563.97
PM7_Electron_Affinity_ev	5.214
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	4.392
PM7_Global_Hardness_ev	2.196
PM7_Global_Softness_ev	0.4553734061930783
PM7_Chemical_Potential_ev	-7.41
PM7_Electronigativity_ev	7.41
PM7_Back_Donation_Energy_ev	-0.549
PM7_Electrophilicity_ev	12.501844262295082
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[3-chloro-6-(4-methylpiperazin-4-ium-1-yl)benzo[b][1,4]benzodiazepin-5-ium-11-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1ccc2c(c1)C(=[NH+]c3cc(ccc3N2C4C(C(C(C(O4)C(=O)[O-])O)O)O)Cl)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C1=[NH]c2cc(Cl)ccc2N(c2c1cccc2)[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/p+1/fC24H28ClN4O6/h26-27H/q+1
InChI_3D	1S/C24H28ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,26,30-32H,8-11H2,1H3,(H,33,34)/p+1/t18-,19-,20+,21-,23+/m1/s1
AuxInfo	1/1/N:24,1,2,3,4,6,5,17,18,15,16,7,12,8,9,10,11,21,20,22,19,13,23,14,35,25,28,27,26,33,32,34,29,31,30/E:(8,9)(10,11)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOO-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8;;;;s15;s16;s14;s19;s20;s21;s22;;s9d13;s10s11s23;s13s15s16;s17s18s24;d14;s19s23;s14;s20;s21;s22;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s32;s33;s34;s25;s28;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;2.3292,1.193,0;5.9971,-4.2353,0;.5692,2.8382,0;2.1307,3.594,0;.1313,3.7429,0;1.6928,4.4987,0;4.4829,-3.3581,0;4.1395,-4.3028,0;3.1543,-4.474,0;2.5089,-3.7101,0;2.8523,-2.7654,0;-.9069,5.2911,0;3.3333,1.1944,0;2.8446,-1.0154,0;1.5668,2.7682,0;.691,4.5776,0;6.8639,-3.7367,0;3.841,-2.5846,0;5.9956,-5.2353,0;4.1369,-6.0528,0;1.64,-5.3512,0;.9921,-2.8373,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;.6209,2.3409,0;.0883,2.7014,0;2.5364,3.8863,0;2.4887,3.2449,0;-.2735,3.4494,0;-.2286,4.0899,0;1.644,4.9963,0;2.1741,4.6341,0;4.8056,-2.9761,0;4.6319,-4.3899,0;3.325,-4.944,0;2.1884,-4.0939,0;2.3597,-2.6798,0;-1.1108,4.8345,0;-.7031,5.7476,0;-1.3635,5.4949,0;4.5696,-6.3034,0;1.6407,-5.8512,0;.5595,-3.0879,0;3.5499,1.645,0;.8143,5.0621,0;
Duplicates	ChEBI193904_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p7.sdf