CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193904_p0 (107240)

Formula C₂₄H₂₇ClN₄O₆

MW 502.95

InChIKey YWWIDMPXCSUNRD-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.71

logP 0.3858

PSA 129.3

MR 143.218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.88527

PM7_Total_Energy_ev -6094.55609

PM7_Electronic_Energy_ev -59533.15862

PM7_Dipole_Debye 5.34142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 442.38

PM7_COSMO_Volue_cubic_ang 561.08

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.894769230769231

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

SMILES c1ccc2c(c1)C(=Nc3cc(ccc3N2C4C(C(C(C(O4)C(=O)O)O)O)O)Cl)N5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)C1=Nc2cc(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)/f/h33H

InChI_3D 1S/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)/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:24,1,2,3,4,6,5,17,18,15,16,7,12,8,9,10,11,21,20,22,19,13,23,14,35,25,28,27,26,33,32,34,31,29,30/E:(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-2.3279,1.1516,0;.3359,-4.2781,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-1.1783,-3.4008,0;-1.5217,-4.3456,0;-2.5069,-4.5168,0;-3.1523,-3.7529,0;-2.8089,-2.8082,0;-.2657,5.4419,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.5698,2.7289,0;-.6989,4.5406,0;1.2027,-3.7795,0;-1.8202,-2.6274,0;.3344,-5.2781,0;-1.5243,-6.0956,0;-4.0212,-5.394,0;-4.6691,-2.8801,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.8556,-3.0189,0;-1.0293,-4.4327,0;-2.3361,-4.9868,0;-3.4728,-4.1367,0;-3.3015,-2.7226,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;.7671,-5.5288,0;-1.0916,-6.3462,0;-4.0205,-5.894,0;-5.1017,-3.1307,0;

Duplicates ChEBI193904_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p0.sdf

Formula	C₂₄H₂₇ClN₄O₆
MW	502.95
InChIKey	YWWIDMPXCSUNRD-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.71
logP	0.3858
PSA	129.3
MR	143.218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.88527
PM7_Total_Energy_ev	-6094.55609
PM7_Electronic_Energy_ev	-59533.15862
PM7_Dipole_Debye	5.34142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	442.38
PM7_COSMO_Volue_cubic_ang	561.08
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.894769230769231
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)C(=Nc3cc(ccc3N2C4C(C(C(C(O4)C(=O)O)O)O)O)Cl)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)C1=Nc2cc(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)/f/h33H
InChI_3D	1S/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)/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:24,1,2,3,4,6,5,17,18,15,16,7,12,8,9,10,11,21,20,22,19,13,23,14,35,25,28,27,26,33,32,34,31,29,30/E:(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-5.6612,-.0428,0;-2.3279,1.1516,0;.3359,-4.2781,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-1.1783,-3.4008,0;-1.5217,-4.3456,0;-2.5069,-4.5168,0;-3.1523,-3.7529,0;-2.8089,-2.8082,0;-.2657,5.4419,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.5698,2.7289,0;-.6989,4.5406,0;1.2027,-3.7795,0;-1.8202,-2.6274,0;.3344,-5.2781,0;-1.5243,-6.0956,0;-4.0212,-5.394,0;-4.6691,-2.8801,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.8556,-3.0189,0;-1.0293,-4.4327,0;-2.3361,-4.9868,0;-3.4728,-4.1367,0;-3.3015,-2.7226,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;.7671,-5.5288,0;-1.0916,-6.3462,0;-4.0205,-5.894,0;-5.1017,-3.1307,0;
Duplicates	ChEBI193904_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193904_p0.sdf