CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07190_p7 (6582)

Formula C₂₁H₃₁ClN₃O₂

MW 392.95

InChIKey JGFCNVHEEMBVJG-OOUIODIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 2.8569

PSA 77.05

MR 113.466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.52272

PM7_Total_Energy_ev -4409.08578

PM7_Electronic_Energy_ev -38981.91092

PM7_Dipole_Debye 3.52281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.959

PM7_LUMO_Energy_ev -3.496

PM7_COSMO_Area_square_ang 404.36

PM7_COSMO_Volue_cubic_ang 487.74

PM7_Electron_Affinity_ev 3.496

PM7_Ionization_Energy_ev 11.959

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -7.7275

PM7_Electronigativity_ev 7.7275

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 7.055920625073851

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-(cyclohexylmethyl)-2-oxo-ethyl]ammonium

SMILES c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)[NH3+]

Canonical_SMILES Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH3+]

InChI 1/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/p+1/fC21H31ClN3O2/h23-24H/q+1

InChI_3D 1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/p+1/t18-,19+/m1/s1

AuxInfo 1/1/N:9,10,11,1,12,14,15,2,3,13,16,4,20,19,18,5,6,21,17,7,8,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;;s12;s10;s11;s12;s7s13;s14s15;s5;s18;s8s20;s8s16s17;s21;s7s19;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s23;/rC:6.5618,-1.3999,0;5.6507,-.9876,0;7.3769,-.8117,0;6.3616,.5952,0;5.5465,.007,0;7.2809,.1889,0;2.9108,.2372,0;.4993,2.5426,0;.6478,7.4036,0;-.1179,6.7603,0;1.5897,7.0676,0;;1.0015,0,0;.0601,5.771,0;1.7677,6.0782,0;-.3065,.9518,0;1.3133,.9518,0;1.0038,5.4249,0;4.6336,.4153,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2343,3.54,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;8.0918,.7741,0;6.6118,-1.8974,0;5.2453,-1.2802,0;7.8324,-1.0179,0;6.3094,1.0925,0;.8959,7.8377,0;.264,7.724,0;-.3685,7.1929,0;-.5873,6.5881,0;2.0897,7.0698,0;1.6739,7.5604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.4399,5.7702,0;-.0269,5.2786,0;2.0209,5.6471,0;2.2366,6.2518,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.3886,5.1056,0;4.4295,-.0411,0;4.8378,.8717,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;3.6694,1.321,0;-1.6677,3.7893,0;

Duplicates DB07190_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p7.sdf

Formula	C₂₁H₃₁ClN₃O₂
MW	392.95
InChIKey	JGFCNVHEEMBVJG-OOUIODIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	2.8569
PSA	77.05
MR	113.466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.52272
PM7_Total_Energy_ev	-4409.08578
PM7_Electronic_Energy_ev	-38981.91092
PM7_Dipole_Debye	3.52281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.959
PM7_LUMO_Energy_ev	-3.496
PM7_COSMO_Area_square_ang	404.36
PM7_COSMO_Volue_cubic_ang	487.74
PM7_Electron_Affinity_ev	3.496
PM7_Ionization_Energy_ev	11.959
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-7.7275
PM7_Electronigativity_ev	7.7275
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	7.055920625073851
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-(cyclohexylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)[NH3+]
Canonical_SMILES	Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH3+]
InChI	1/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/p+1/fC21H31ClN3O2/h23-24H/q+1
InChI_3D	1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/p+1/t18-,19+/m1/s1
AuxInfo	1/1/N:9,10,11,1,12,14,15,2,3,13,16,4,20,19,18,5,6,21,17,7,8,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;;s12;s10;s11;s12;s7s13;s14s15;s5;s18;s8s20;s8s16s17;s21;s7s19;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s23;/rC:6.5618,-1.3999,0;5.6507,-.9876,0;7.3769,-.8117,0;6.3616,.5952,0;5.5465,.007,0;7.2809,.1889,0;2.9108,.2372,0;.4993,2.5426,0;.6478,7.4036,0;-.1179,6.7603,0;1.5897,7.0676,0;;1.0015,0,0;.0601,5.771,0;1.7677,6.0782,0;-.3065,.9518,0;1.3133,.9518,0;1.0038,5.4249,0;4.6336,.4153,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2343,3.54,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;8.0918,.7741,0;6.6118,-1.8974,0;5.2453,-1.2802,0;7.8324,-1.0179,0;6.3094,1.0925,0;.8959,7.8377,0;.264,7.724,0;-.3685,7.1929,0;-.5873,6.5881,0;2.0897,7.0698,0;1.6739,7.5604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.4399,5.7702,0;-.0269,5.2786,0;2.0209,5.6471,0;2.2366,6.2518,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.3886,5.1056,0;4.4295,-.0411,0;4.8378,.8717,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;3.6694,1.321,0;-1.6677,3.7893,0;
Duplicates	DB07190_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p7.sdf