CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01588_t1 (1815)

Formula C₁₉H₁₇ClN₂O

MW 324.81

InChIKey RNHNMVZGSWZQQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.7574

PSA 32.67

MR 100.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.65127

PM7_Total_Energy_ev -3495.82816

PM7_Electronic_Energy_ev -27904.80763

PM7_Dipole_Debye 2.89798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 308.51

PM7_COSMO_Volue_cubic_ang 383.31

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.863395260663507

OPENEYE_Name (5~{R})-7-chloro-1-(cyclopropylmethyl)-5-phenyl-5~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2c3cc(ccc3N(C(=O)C=N2)CC4CC4)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@H](N=CC(=O)N2CC1CC1)c1ccccc1

InChI 1/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

InChI_3D 1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2/t19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,16,17,7,6,8,15,19,18,9,12,10,11,14,13,23,20,21,22/E:(2,3)(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s16;s16s17;s18;s13d15;s11s14s19;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s16;s17;s17;s18;s19;s19;/rC:4.5042,-2.3577,0;3.5174,-2.5202,0;4.8623,-1.424,0;2.8823,-1.7411,0;4.2272,-.6449,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6733,5.2341,0;.7585,5.638,0;.8653,4.6418,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;4.8201,-2.7453,0;3.3404,-2.9878,0;5.356,-1.3449,0;2.389,-1.8223,0;4.4063,-.178,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.9515,5.6496,0;2.0343,4.8881,0;.2597,5.6716,0;.8782,6.1234,0;.385,4.5026,0;2.0865,3.2923,0;1.1893,2.8508,0;

Duplicates DB01588_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t1.sdf

Formula	C₁₉H₁₇ClN₂O
MW	324.81
InChIKey	RNHNMVZGSWZQQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.7574
PSA	32.67
MR	100.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.65127
PM7_Total_Energy_ev	-3495.82816
PM7_Electronic_Energy_ev	-27904.80763
PM7_Dipole_Debye	2.89798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	308.51
PM7_COSMO_Volue_cubic_ang	383.31
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.863395260663507
OPENEYE_Name	(5~{R})-7-chloro-1-(cyclopropylmethyl)-5-phenyl-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2c3cc(ccc3N(C(=O)C=N2)CC4CC4)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N=CC(=O)N2CC1CC1)c1ccccc1
InChI	1/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2
InChI_3D	1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2/t19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,16,17,7,6,8,15,19,18,9,12,10,11,14,13,23,20,21,22/E:(2,3)(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s16;s16s17;s18;s13d15;s11s14s19;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s16;s17;s17;s18;s19;s19;/rC:4.5042,-2.3577,0;3.5174,-2.5202,0;4.8623,-1.424,0;2.8823,-1.7411,0;4.2272,-.6449,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6733,5.2341,0;.7585,5.638,0;.8653,4.6418,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;4.8201,-2.7453,0;3.3404,-2.9878,0;5.356,-1.3449,0;2.389,-1.8223,0;4.4063,-.178,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.9515,5.6496,0;2.0343,4.8881,0;.2597,5.6716,0;.8782,6.1234,0;.385,4.5026,0;2.0865,3.2923,0;1.1893,2.8508,0;
Duplicates	DB01588_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01588_t1.sdf