CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12306_p7 (10060)

Formula C₁₉H₁₅Cl₂FN₃O

MW 391.25

InChIKey CKLPLPZSUQEDRT-DELFHUBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.0247

PSA 61.5

MR 108.085

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.31179

PM7_Total_Energy_ev -4382.67759

PM7_Electronic_Energy_ev -33883.02587

PM7_Dipole_Debye 13.48526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.789

PM7_LUMO_Energy_ev -4.653

PM7_COSMO_Area_square_ang 358.19

PM7_COSMO_Volue_cubic_ang 416.08

PM7_Electron_Affinity_ev 4.653

PM7_Ionization_Energy_ev 11.789

PM7_Energy_Gap_ev 7.136

PM7_Global_Hardness_ev 3.568

PM7_Global_Softness_ev 0.2802690582959641

PM7_Chemical_Potential_ev -8.221

PM7_Electronigativity_ev 8.221

PM7_Back_Donation_Energy_ev -0.892

PM7_Electrophilicity_ev 9.470969871076234

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

SMILES c1cc(cc2c1NC(=O)C23c4c(c5cc(c(cc5[nH]4)Cl)F)CC([NH2+]3)C)Cl

Canonical_SMILES C[C@H]1Cc2c3cc(F)c(cc3[nH]c2[C@@]2([NH2+]1)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)/p+1/fC19H15Cl2FN3O/h24-25H/q+1

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)/p+1/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:41cCCCCCCCCCCCCCCCCCCCNNN+OFClClHHHHHHHHHHHHHHH/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;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;5.7949,1.6738,0;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;4.4373,.5942,0;5.6076,2.1374,0;6.2585,1.8611,0;5.9822,1.2102,0;.9474,1.9329,0;1.5652,-1.2322,0;3.8232,.0413,0;3.1945,-.0924,0;

Duplicates DB12306_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p7.sdf

Formula	C₁₉H₁₅Cl₂FN₃O
MW	391.25
InChIKey	CKLPLPZSUQEDRT-DELFHUBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.0247
PSA	61.5
MR	108.085
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.31179
PM7_Total_Energy_ev	-4382.67759
PM7_Electronic_Energy_ev	-33883.02587
PM7_Dipole_Debye	13.48526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.789
PM7_LUMO_Energy_ev	-4.653
PM7_COSMO_Area_square_ang	358.19
PM7_COSMO_Volue_cubic_ang	416.08
PM7_Electron_Affinity_ev	4.653
PM7_Ionization_Energy_ev	11.789
PM7_Energy_Gap_ev	7.136
PM7_Global_Hardness_ev	3.568
PM7_Global_Softness_ev	0.2802690582959641
PM7_Chemical_Potential_ev	-8.221
PM7_Electronigativity_ev	8.221
PM7_Back_Donation_Energy_ev	-0.892
PM7_Electrophilicity_ev	9.470969871076234
OPENEYE_Name	(1~{R},3~{S})-5',7-dichloro-6-fluoro-3-methyl-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indoline]-2'-one
SMILES	c1cc(cc2c1NC(=O)C23c4c(c5cc(c(cc5[nH]4)Cl)F)CC([NH2+]3)C)Cl
Canonical_SMILES	C[C@H]1Cc2c3cc(F)c(cc3[nH]c2[C@@]2([NH2+]1)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)/p+1/fC19H15Cl2FN3O/h24-25H/q+1
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)/p+1/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:41cCCCCCCCCCCCCCCCCCCCNNN+OFClClHHHHHHHHHHHHHHH/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;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;5.7949,1.6738,0;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;4.4373,.5942,0;5.6076,2.1374,0;6.2585,1.8611,0;5.9822,1.2102,0;.9474,1.9329,0;1.5652,-1.2322,0;3.8232,.0413,0;3.1945,-.0924,0;
Duplicates	DB12306_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12306_p7.sdf