CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15932_p0 (12663)

Formula C₁₉H₂₀ClN₃

MW 325.84

InChIKey CJXAEXPPLWQRFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 4.63

logP 4.2717

PSA 21.06

MR 99.383

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.27061

PM7_Total_Energy_ev -3428.03777

PM7_Electronic_Energy_ev -28034.5784

PM7_Dipole_Debye 3.01064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 323.98

PM7_COSMO_Volue_cubic_ang 403.24

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.422588957586964

OPENEYE_Name 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)CN4CCCC4

Canonical_SMILES Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2

InChI 1/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

InChI_3D 1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

AuxInfo 1/0/N:1,2,14,15,5,6,3,4,7,8,16,17,18,19,9,12,10,11,13,23,20,22,21/E:(3,4)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;s14;s15;s9;s13;s10d13;s11s13s18;s16s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;6.8277,-.0008,0;6.8291,1.0007,0;5.8754,-.3059,0;5.8778,1.3139,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;7.325,.0503,0;6.93,-.4902,0;6.9346,1.4895,0;7.3263,.9474,0;6.0778,-.763,0;5.4424,-.5558,0;5.4454,1.565,0;6.0826,1.7701,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates DB15932_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p0.sdf

Formula	C₁₉H₂₀ClN₃
MW	325.84
InChIKey	CJXAEXPPLWQRFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	4.63
logP	4.2717
PSA	21.06
MR	99.383
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.27061
PM7_Total_Energy_ev	-3428.03777
PM7_Electronic_Energy_ev	-28034.5784
PM7_Dipole_Debye	3.01064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	323.98
PM7_COSMO_Volue_cubic_ang	403.24
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.422588957586964
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)CN4CCCC4
Canonical_SMILES	Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2
InChI	1/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
InChI_3D	1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
AuxInfo	1/0/N:1,2,14,15,5,6,3,4,7,8,16,17,18,19,9,12,10,11,13,23,20,22,21/E:(3,4)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;s14;s15;s9;s13;s10d13;s11s13s18;s16s17s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;6.8277,-.0008,0;6.8291,1.0007,0;5.8754,-.3059,0;5.8778,1.3139,0;3.0029,2.2678,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;7.325,.0503,0;6.93,-.4902,0;6.9346,1.4895,0;7.3263,.9474,0;6.0778,-.763,0;5.4424,-.5558,0;5.4454,1.565,0;6.0826,1.7701,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	DB15932_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15932_p0.sdf