CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00690_p7_t0 (763)

Formula C₂₁H₂₄ClFN₃O

MW 388.89

InChIKey SAADBVWGJQAEFS-VAUWYSQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 2.0884

PSA 37.11

MR 116.098

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.81144

PM7_Total_Energy_ev -4483.40125

PM7_Electronic_Energy_ev -39003.5706

PM7_Dipole_Debye 11.90929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.125

PM7_LUMO_Energy_ev -3.591

PM7_COSMO_Area_square_ang 363.28

PM7_COSMO_Volue_cubic_ang 458.84

PM7_Electron_Affinity_ev 3.591

PM7_Ionization_Energy_ev 12.125

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -7.858

PM7_Electronigativity_ev 7.858

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 7.235547691586595

OPENEYE_Name 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3~{H}-1,4-benzodiazepin-1-yl]ethyl-diethyl-ammonium

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC[NH+](CC)CC)F

Canonical_SMILES CC[NH+](CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC

InChI 1/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3/p+1/fC21H24ClFN3O/h25H/q+1

InChI_3D 1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,19,20,1,2,3,5,6,4,21,18,7,15,12,8,9,11,10,14,13,27,26,22,24,23,25/E:(1,2)(3,4)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;;s16;s17;s18;d13s15;s10s14s18;s19s20s21;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;-1.0396,3.9831,0;-.1281,6.6606,0;1.6379,3.0716,0;-.1424,4.4246,0;.3134,5.7634,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;.7549,4.8661,0;3.5119,3.0868,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;-.8189,3.5345,0;-1.2604,4.4317,0;-1.4882,3.7624,0;.3206,6.8814,0;-.5767,6.4399,0;-.3488,7.1092,0;2.0865,3.2923,0;1.1893,2.8508,0;-.3631,4.8732,0;.0784,3.976,0;.762,5.9841,0;-.1352,5.5426,0;.7478,3.7481,0;1.645,4.1896,0;1.2035,5.0868,0;

Duplicates DB00690_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p7_t0.sdf

Formula	C₂₁H₂₄ClFN₃O
MW	388.89
InChIKey	SAADBVWGJQAEFS-VAUWYSQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	2.0884
PSA	37.11
MR	116.098
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.81144
PM7_Total_Energy_ev	-4483.40125
PM7_Electronic_Energy_ev	-39003.5706
PM7_Dipole_Debye	11.90929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.125
PM7_LUMO_Energy_ev	-3.591
PM7_COSMO_Area_square_ang	363.28
PM7_COSMO_Volue_cubic_ang	458.84
PM7_Electron_Affinity_ev	3.591
PM7_Ionization_Energy_ev	12.125
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-7.858
PM7_Electronigativity_ev	7.858
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	7.235547691586595
OPENEYE_Name	2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3~{H}-1,4-benzodiazepin-1-yl]ethyl-diethyl-ammonium
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC[NH+](CC)CC)F
Canonical_SMILES	CC[NH+](CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC
InChI	1/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3/p+1/fC21H24ClFN3O/h25H/q+1
InChI_3D	1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,19,20,1,2,3,5,6,4,21,18,7,15,12,8,9,11,10,14,13,27,26,22,24,23,25/E:(1,2)(3,4)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;;s16;s17;s18;d13s15;s10s14s18;s19s20s21;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;-1.0396,3.9831,0;-.1281,6.6606,0;1.6379,3.0716,0;-.1424,4.4246,0;.3134,5.7634,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;.7549,4.8661,0;3.5119,3.0868,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;-.8189,3.5345,0;-1.2604,4.4317,0;-1.4882,3.7624,0;.3206,6.8814,0;-.5767,6.4399,0;-.3488,7.1092,0;2.0865,3.2923,0;1.1893,2.8508,0;-.3631,4.8732,0;.0784,3.976,0;.762,5.9841,0;-.1352,5.5426,0;.7478,3.7481,0;1.645,4.1896,0;1.2035,5.0868,0;
Duplicates	DB00690_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00690_p7_t0.sdf