CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180980 (96719)

Formula C₂₄H₂₀Cl₂N₂O₄

MW 471.34

InChIKey FDYWPCLQYXMCJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.7358

PSA 90.64

MR 126.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.39457

PM7_Total_Energy_ev -5303.23163

PM7_Electronic_Energy_ev -47488.157

PM7_Dipole_Debye 11.33146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.856

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 421.09

PM7_COSMO_Volue_cubic_ang 511.68

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 7.856

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 2.5176505973881635

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R},6~{R})-2-(3,8-dichloro-11~{H}-indolo[2,3-a]carbazol-12-yl)-6-methyl-tetrahydropyran-3,4,5-triol

SMILES c1cc2c3cc(ccc3n(c2c4c1c5cc(ccc5[nH]4)Cl)C6C(C(C(C(O6)C)O)O)O)Cl

Canonical_SMILES O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]1n1c2c(c3c1ccc(c3)Cl)ccc1c2[nH]c2c1cc(cc2)Cl)C

InChI 1/C24H20Cl2N2O4/c1-10-21(29)22(30)23(31)24(32-10)28-18-7-3-12(26)9-16(18)14-5-4-13-15-8-11(25)2-6-17(15)27-19(13)20(14)28/h2-10,21-24,27,29-31H,1H3

InChI_3D 1S/C24H20Cl2N2O4/c1-10-21(29)22(30)23(31)24(32-10)28-18-7-3-12(26)9-16(18)14-5-4-13-15-8-11(25)2-6-17(15)27-19(13)20(14)28/h2-10,21-24,27,29-31H,1H3/t10-,21+,22-,23-,24-/m1/s1

AuxInfo 1/0/N:24,5,6,1,2,3,4,7,8,22,17,18,9,10,11,12,13,14,15,16,20,19,21,23,31,32,25,26,29,28,30,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1;s2;s7s9;s8s10;s3d11;s4d12;d9;d10s15;s5d7;s6d8;;s19;s19;s20;s21;s22;s13s15;s14s16s23;s22s23;s19;s20;s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s23;s24;s24;s24;s25;s28;s29;s30;/rC:4.2044,4.3486,0;3.3585,4.8819,0;4.9962,.9236,0;-.0731,4.1191,0;5.994,.9894,0;-.4441,5.0477,0;5.88,2.7177,0;1.1644,5.6903,0;4.1656,3.3494,0;2.4737,4.4159,0;4.8822,2.6519,0;1.5353,4.7616,0;4.4403,1.7548,0;.9166,3.976,0;3.2808,2.8834,0;2.4348,3.4166,0;6.4359,1.8865,0;.1747,5.8333,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4506,1.8979,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.4338,1.9523,0;-.1963,6.762,0;4.6468,4.5816,0;3.3779,5.3815,0;4.7753,.4751,0;-.3825,3.7263,0;6.272,.5738,0;-.939,5.1193,0;6.101,3.1663,0;1.4738,6.083,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.1018,1.5396,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI180980

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180980.sdf

Formula	C₂₄H₂₀Cl₂N₂O₄
MW	471.34
InChIKey	FDYWPCLQYXMCJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.7358
PSA	90.64
MR	126.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.39457
PM7_Total_Energy_ev	-5303.23163
PM7_Electronic_Energy_ev	-47488.157
PM7_Dipole_Debye	11.33146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.856
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	421.09
PM7_COSMO_Volue_cubic_ang	511.68
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	7.856
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	2.5176505973881635
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(3,8-dichloro-11~{H}-indolo[2,3-a]carbazol-12-yl)-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc2c3cc(ccc3n(c2c4c1c5cc(ccc5[nH]4)Cl)C6C(C(C(C(O6)C)O)O)O)Cl
Canonical_SMILES	O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]1n1c2c(c3c1ccc(c3)Cl)ccc1c2[nH]c2c1cc(cc2)Cl)C
InChI	1/C24H20Cl2N2O4/c1-10-21(29)22(30)23(31)24(32-10)28-18-7-3-12(26)9-16(18)14-5-4-13-15-8-11(25)2-6-17(15)27-19(13)20(14)28/h2-10,21-24,27,29-31H,1H3
InChI_3D	1S/C24H20Cl2N2O4/c1-10-21(29)22(30)23(31)24(32-10)28-18-7-3-12(26)9-16(18)14-5-4-13-15-8-11(25)2-6-17(15)27-19(13)20(14)28/h2-10,21-24,27,29-31H,1H3/t10-,21+,22-,23-,24-/m1/s1
AuxInfo	1/0/N:24,5,6,1,2,3,4,7,8,22,17,18,9,10,11,12,13,14,15,16,20,19,21,23,31,32,25,26,29,28,30,27/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1;s2;s7s9;s8s10;s3d11;s4d12;d9;d10s15;s5d7;s6d8;;s19;s19;s20;s21;s22;s13s15;s14s16s23;s22s23;s19;s20;s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s23;s24;s24;s24;s25;s28;s29;s30;/rC:4.2044,4.3486,0;3.3585,4.8819,0;4.9962,.9236,0;-.0731,4.1191,0;5.994,.9894,0;-.4441,5.0477,0;5.88,2.7177,0;1.1644,5.6903,0;4.1656,3.3494,0;2.4737,4.4159,0;4.8822,2.6519,0;1.5353,4.7616,0;4.4403,1.7548,0;.9166,3.976,0;3.2808,2.8834,0;2.4348,3.4166,0;6.4359,1.8865,0;.1747,5.8333,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4506,1.8979,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.4338,1.9523,0;-.1963,6.762,0;4.6468,4.5816,0;3.3779,5.3815,0;4.7753,.4751,0;-.3825,3.7263,0;6.272,.5738,0;-.939,5.1193,0;6.101,3.1663,0;1.4738,6.083,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.1018,1.5396,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI180980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180980.sdf