CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00683_p7 (750)

Formula C₁₈H₁₄ClFN₃

MW 326.78

InChIKey DDLIGBOFAVUZHB-YJQCEXKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 3.974

PSA 33.08

MR 93.7767

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.15516

PM7_Total_Energy_ev -3683.35253

PM7_Electronic_Energy_ev -27456.80568

PM7_Dipole_Debye 11.7762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.409

PM7_LUMO_Energy_ev -4.596

PM7_COSMO_Area_square_ang 314.68

PM7_COSMO_Volue_cubic_ang 363.87

PM7_Electron_Affinity_ev 4.596

PM7_Ionization_Energy_ev 12.409

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -8.5025

PM7_Electronigativity_ev 8.5025

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 9.252848617688468

OPENEYE_Name 8-chloro-6-(2-fluorophenyl)-1-methyl-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-2-ium

SMILES c1ccc(c(c1)C2=NCc3c[nH+]c(n3-c4c2cc(cc4)Cl)C)F

Canonical_SMILES Clc1ccc2c(c1)C(=NCc1n2c(C)[nH]c1)c1ccccc1F

InChI 1/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3/p+1/fC18H14ClFN3/h21H/q+1

InChI_3D 1S/C18H14ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9,21H,10H2,1H3

AuxInfo 1/1/N:18,1,2,3,5,6,4,7,8,17,15,13,14,9,10,12,11,16,23,22,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCCCN+NNFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d10;d5s9;s6d7;d8;;s9s10;s14;s15;s8d15;d16s17;s11s14s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8292,5.0242,0;-.8675,1.5027,0;1.8745,5.3218,0;1.3591,3.6682,0;5.5135,3.2342,0;.8675,1.5027,0;2.3138,3.3706,0;3.0489,4.0487,0;0,2.0104,0;1.1395,4.6438,0;4.5347,3.0292,0;4.7086,4.6379,0;2.3856,2.3732,0;4.1666,2.0994,0;4.3498,6.3507,0;5.6209,4.2284,0;3.2102,1.8075,0;4.0373,3.8967,0;0,3.0104,0;.1848,4.9414,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1968,5.3632,0;-1.3012,1.7514,0;1.7647,5.8096,0;.9916,3.3292,0;5.8841,2.8986,0;4.2025,1.6007,0;4.6608,2.0234,0;4.8392,6.4532,0;3.8604,6.2482,0;4.2473,6.8401,0;6.0547,4.4771,0;

Duplicates DB00683_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00683_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00683_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00683_p7.sdf

Formula	C₁₈H₁₄ClFN₃
MW	326.78
InChIKey	DDLIGBOFAVUZHB-YJQCEXKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	3.974
PSA	33.08
MR	93.7767
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.15516
PM7_Total_Energy_ev	-3683.35253
PM7_Electronic_Energy_ev	-27456.80568
PM7_Dipole_Debye	11.7762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.409
PM7_LUMO_Energy_ev	-4.596
PM7_COSMO_Area_square_ang	314.68
PM7_COSMO_Volue_cubic_ang	363.87
PM7_Electron_Affinity_ev	4.596
PM7_Ionization_Energy_ev	12.409
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-8.5025
PM7_Electronigativity_ev	8.5025
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	9.252848617688468
OPENEYE_Name	8-chloro-6-(2-fluorophenyl)-1-methyl-4~{H}-imidazo[1,5-a][1,4]benzodiazepin-2-ium
SMILES	c1ccc(c(c1)C2=NCc3c[nH+]c(n3-c4c2cc(cc4)Cl)C)F
Canonical_SMILES	Clc1ccc2c(c1)C(=NCc1n2c(C)[nH]c1)c1ccccc1F
InChI	1/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3/p+1/fC18H14ClFN3/h21H/q+1
InChI_3D	1S/C18H14ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9,21H,10H2,1H3
AuxInfo	1/1/N:18,1,2,3,5,6,4,7,8,17,15,13,14,9,10,12,11,16,23,22,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCCCN+NNFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d10;d5s9;s6d7;d8;;s9s10;s14;s15;s8d15;d16s17;s11s14s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8292,5.0242,0;-.8675,1.5027,0;1.8745,5.3218,0;1.3591,3.6682,0;5.5135,3.2342,0;.8675,1.5027,0;2.3138,3.3706,0;3.0489,4.0487,0;0,2.0104,0;1.1395,4.6438,0;4.5347,3.0292,0;4.7086,4.6379,0;2.3856,2.3732,0;4.1666,2.0994,0;4.3498,6.3507,0;5.6209,4.2284,0;3.2102,1.8075,0;4.0373,3.8967,0;0,3.0104,0;.1848,4.9414,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1968,5.3632,0;-1.3012,1.7514,0;1.7647,5.8096,0;.9916,3.3292,0;5.8841,2.8986,0;4.2025,1.6007,0;4.6608,2.0234,0;4.8392,6.4532,0;3.8604,6.2482,0;4.2473,6.8401,0;6.0547,4.4771,0;
Duplicates	DB00683_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00683_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00683_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00683_p7.sdf