CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12306_p0 (10059)

Formula C₁₉H₁₄Cl₂FN₃O

MW 390.25

InChIKey CKLPLPZSUQEDRT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.8105

PSA 56.92

MR 107.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.65919

PM7_Total_Energy_ev -4375.77793

PM7_Electronic_Energy_ev -33423.25383

PM7_Dipole_Debye 4.30358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 354.84

PM7_COSMO_Volue_cubic_ang 411.65

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.043592578616352

OPENEYE_Name (1~{R},3~{S})-5',7-dichloro-6-fluoro-3-methyl-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indoline]-2'-one

SMILES c1cc(cc2c1NC(=O)C23c4c(c5cc(c(cc5[nH]4)Cl)F)CC(N3)C)Cl

Canonical_SMILES C[C@H]1Cc2c3cc(F)c(cc3[nH]c2[C@@]2(N1)C(=O)Nc1c2cc(Cl)cc1)Cl

InChI 1/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1

AuxInfo 1/1/N:19,2,1,16,4,3,5,17,12,6,8,7,13,11,10,9,14,15,18,25,26,24,20,21,22,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNOFClClHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s6;d5s6;s1d7;s3;s2d4;s5d11;d8;;s8;s16;s7s14s15;s17;s9s14;s10s15;s17s18;d15;s11;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;-.5,.866,0;3.0134,4.1325,0;1,1.7321,0;1.0243,3.9234,0;2.6066,3.2189,0;1.5,.866,0;3.0134,2.3054,0;1.6121,3.1144,0;1,0,0;2.4256,4.9415,0;0,1.7321,0;1.4311,4.837,0;2.2702,1.6363,0;2.5827,-.3364,0;3.9644,1.9964,0;4.1723,1.0182,0;2.4781,.6581,0;5.0997,-.4659,0;1.4042,2.1363,0;1.6691,-.7431,0;3.4292,.3491,0;3.4487,-.8364,0;2.8323,5.855,0;-.5,2.5981,0;.8433,5.646,0;-.25,-.433,0;-1,.866,0;3.5106,4.1847,0;1.25,2.1651,0;.5271,3.8712,0;4.034,2.4915,0;4.4641,2.0138,0;4.6359,1.2055,0;5.5237,-.2009,0;5.3647,-.8899,0;4.6757,-.7308,0;.9474,1.9329,0;1.5652,-1.2322,0;3.5332,-.14,0;

Duplicates DB12306_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p0.sdf

Formula	C₁₉H₁₄Cl₂FN₃O
MW	390.25
InChIKey	CKLPLPZSUQEDRT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.8105
PSA	56.92
MR	107.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.65919
PM7_Total_Energy_ev	-4375.77793
PM7_Electronic_Energy_ev	-33423.25383
PM7_Dipole_Debye	4.30358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	354.84
PM7_COSMO_Volue_cubic_ang	411.65
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.043592578616352
OPENEYE_Name	(1~{R},3~{S})-5',7-dichloro-6-fluoro-3-methyl-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indoline]-2'-one
SMILES	c1cc(cc2c1NC(=O)C23c4c(c5cc(c(cc5[nH]4)Cl)F)CC(N3)C)Cl
Canonical_SMILES	C[C@H]1Cc2c3cc(F)c(cc3[nH]c2[C@@]2(N1)C(=O)Nc1c2cc(Cl)cc1)Cl
InChI	1/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
AuxInfo	1/1/N:19,2,1,16,4,3,5,17,12,6,8,7,13,11,10,9,14,15,18,25,26,24,20,21,22,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNOFClClHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s6;d5s6;s1d7;s3;s2d4;s5d11;d8;;s8;s16;s7s14s15;s17;s9s14;s10s15;s17s18;d15;s11;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s19;s19;s19;s20;s21;s22;/rC:;-.5,.866,0;3.0134,4.1325,0;1,1.7321,0;1.0243,3.9234,0;2.6066,3.2189,0;1.5,.866,0;3.0134,2.3054,0;1.6121,3.1144,0;1,0,0;2.4256,4.9415,0;0,1.7321,0;1.4311,4.837,0;2.2702,1.6363,0;2.5827,-.3364,0;3.9644,1.9964,0;4.1723,1.0182,0;2.4781,.6581,0;5.0997,-.4659,0;1.4042,2.1363,0;1.6691,-.7431,0;3.4292,.3491,0;3.4487,-.8364,0;2.8323,5.855,0;-.5,2.5981,0;.8433,5.646,0;-.25,-.433,0;-1,.866,0;3.5106,4.1847,0;1.25,2.1651,0;.5271,3.8712,0;4.034,2.4915,0;4.4641,2.0138,0;4.6359,1.2055,0;5.5237,-.2009,0;5.3647,-.8899,0;4.6757,-.7308,0;.9474,1.9329,0;1.5652,-1.2322,0;3.5332,-.14,0;
Duplicates	DB12306_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p0.sdf