CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06666 (5990)

Formula C₂₇H₂₁ClFN₃O₂

MW 473.93

InChIKey PPHTXRNHTVLQED-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 6.188

PSA 54.34

MR 134.425

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.98398

PM7_Total_Energy_ev -5480.62946

PM7_Electronic_Energy_ev -47017.88334

PM7_Dipole_Debye 2.68091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 447.7

PM7_COSMO_Volue_cubic_ang 537.14

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.069302060737527

OPENEYE_Name ~{N}-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methyl-benzamide

SMILES c1ccc2c(c1)Cn3cccc3CN2C(=O)c4ccc(cc4Cl)NC(=O)c5cc(ccc5C)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2)C

InChI 1/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)

AuxInfo 1/1/N:27,1,2,3,5,10,7,6,9,8,4,13,11,12,25,26,17,16,20,19,22,14,15,21,18,24,23,34,33,30,28,29,32,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d4;d6;s3;;;d3;s4;s11;d5;s6d15;d7s16;s8d12;s9d11;s12d14;d10;s14;s15;s16;s22;s17;s13s22s25;s18s23s26;s19s24;d23;d24;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s27;s30;/rC:-5.5482,3.7876,0;-4.5935,4.0851,0;-4.623,-1.2579,0;-.8675,.4975,0;-5.7678,2.812,0;3.4598,-3.0101,0;-3.8584,3.4071,0;;4.3318,-2.51,0;-3.7368,-.7946,0;3.4686,-1.0049,0;.8675,1.5027,0;-5.3375,-.5582,0;-.8675,1.5027,0;2.5966,-1.505,0;-5.0328,2.134,0;2.5966,-2.505,0;-4.0781,2.4316,0;.8675,.4975,0;4.3406,-1.5049,0;0,2.0104,0;-3.9035,.1914,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-5.3954,1.202,0;-3.1725,.8737,0;1.7292,-3.0025,0;-4.8928,.3375,0;-3.2502,1.8707,0;1.7328,-.0038,0;-2.3886,3.3732,0;.8646,-1.5025,0;5.2081,-1.0074,0;0,3.0104,0;-5.9157,4.1266,0;-4.4837,4.5729,0;-4.6961,-1.7525,0;-1.3001,.2469,0;-6.2452,2.6632,0;3.4576,-3.5101,0;-3.3811,3.5559,0;0,-.5,0;4.7633,-2.7625,0;-3.289,-1.017,0;3.4686,-.5049,0;1.3012,1.7514,0;-5.8305,-.6416,0;-5.7609,.8609,0;-5.8093,1.4825,0;-2.6951,1.0225,0;-2.9212,.4414,0;1.9779,-3.4363,0;1.4804,-2.5688,0;1.2954,-3.2513,0;2.1662,.2456,0;

Duplicates DB06666

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06666.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06666.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06666.sdf

Formula	C₂₇H₂₁ClFN₃O₂
MW	473.93
InChIKey	PPHTXRNHTVLQED-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	6.188
PSA	54.34
MR	134.425
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.98398
PM7_Total_Energy_ev	-5480.62946
PM7_Electronic_Energy_ev	-47017.88334
PM7_Dipole_Debye	2.68091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	447.7
PM7_COSMO_Volue_cubic_ang	537.14
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.069302060737527
OPENEYE_Name	~{N}-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methyl-benzamide
SMILES	c1ccc2c(c1)Cn3cccc3CN2C(=O)c4ccc(cc4Cl)NC(=O)c5cc(ccc5C)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2)C
InChI	1/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
AuxInfo	1/1/N:27,1,2,3,5,10,7,6,9,8,4,13,11,12,25,26,17,16,20,19,22,14,15,21,18,24,23,34,33,30,28,29,32,31/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d4;d6;s3;;;d3;s4;s11;d5;s6d15;d7s16;s8d12;s9d11;s12d14;d10;s14;s15;s16;s22;s17;s13s22s25;s18s23s26;s19s24;d23;d24;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s27;s30;/rC:-5.5482,3.7876,0;-4.5935,4.0851,0;-4.623,-1.2579,0;-.8675,.4975,0;-5.7678,2.812,0;3.4598,-3.0101,0;-3.8584,3.4071,0;;4.3318,-2.51,0;-3.7368,-.7946,0;3.4686,-1.0049,0;.8675,1.5027,0;-5.3375,-.5582,0;-.8675,1.5027,0;2.5966,-1.505,0;-5.0328,2.134,0;2.5966,-2.505,0;-4.0781,2.4316,0;.8675,.4975,0;4.3406,-1.5049,0;0,2.0104,0;-3.9035,.1914,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-5.3954,1.202,0;-3.1725,.8737,0;1.7292,-3.0025,0;-4.8928,.3375,0;-3.2502,1.8707,0;1.7328,-.0038,0;-2.3886,3.3732,0;.8646,-1.5025,0;5.2081,-1.0074,0;0,3.0104,0;-5.9157,4.1266,0;-4.4837,4.5729,0;-4.6961,-1.7525,0;-1.3001,.2469,0;-6.2452,2.6632,0;3.4576,-3.5101,0;-3.3811,3.5559,0;0,-.5,0;4.7633,-2.7625,0;-3.289,-1.017,0;3.4686,-.5049,0;1.3012,1.7514,0;-5.8305,-.6416,0;-5.7609,.8609,0;-5.8093,1.4825,0;-2.6951,1.0225,0;-2.9212,.4414,0;1.9779,-3.4363,0;1.4804,-2.5688,0;1.2954,-3.2513,0;2.1662,.2456,0;
Duplicates	DB06666
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06666.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06666.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06666.sdf