CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7957 (3564)

Formula C₁₉H₂₁ClN₂O

MW 328.84

InChIKey OGYFATSSENRIKG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.3897

PSA 32.34

MR 95.4577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.95268

PM7_Total_Energy_ev -3551.9245

PM7_Electronic_Energy_ev -27995.17318

PM7_Dipole_Debye 3.76815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 345.39

PM7_COSMO_Volue_cubic_ang 400.06

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.5884437094058215

OPENEYE_Name 1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)N(C2CCCC2)Cc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1

InChI 1/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)/f/h21H

InChI_3D 1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)

AuxInfo 1/1/N:1,2,3,14,15,6,7,16,17,4,5,8,9,19,10,12,11,18,13,23,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;s14;s15;s16s17;s10;s11s13;s13s18s19;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8631,6.5104,0;-1.7306,5.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7337,7.013,0;-2.6012,5.5105,0;-.866,5.5104,0;0,2.0104,0;-2.6071,6.5156,0;.866,3.5104,0;3.7823,4.5763,0;3.9922,5.5557,0;2.7865,4.471,0;3.1222,6.0577,0;2.3816,5.3854,0;0,5.0104,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;-3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4297,6.7598,0;-1.7299,4.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7322,7.513,0;-3.0334,5.2592,0;4.2795,4.5236,0;3.7822,4.0763,0;4.1957,6.0124,0;4.4676,5.4007,0;2.8903,3.9819,0;2.3108,4.317,0;2.7497,6.3912,0;3.4155,6.4627,0;2.0869,5.7893,0;-.25,4.5774,0;.25,5.4434,0;-.433,3.2604,0;

Duplicates ChEBI7957

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7957.sdf

Formula	C₁₉H₂₁ClN₂O
MW	328.84
InChIKey	OGYFATSSENRIKG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.3897
PSA	32.34
MR	95.4577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.95268
PM7_Total_Energy_ev	-3551.9245
PM7_Electronic_Energy_ev	-27995.17318
PM7_Dipole_Debye	3.76815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	345.39
PM7_COSMO_Volue_cubic_ang	400.06
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.5884437094058215
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)N(C2CCCC2)Cc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1
InChI	1/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)/f/h21H
InChI_3D	1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
AuxInfo	1/1/N:1,2,3,14,15,6,7,16,17,4,5,8,9,19,10,12,11,18,13,23,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;s14;s15;s16s17;s10;s11s13;s13s18s19;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8631,6.5104,0;-1.7306,5.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7337,7.013,0;-2.6012,5.5105,0;-.866,5.5104,0;0,2.0104,0;-2.6071,6.5156,0;.866,3.5104,0;3.7823,4.5763,0;3.9922,5.5557,0;2.7865,4.471,0;3.1222,6.0577,0;2.3816,5.3854,0;0,5.0104,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;-3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4297,6.7598,0;-1.7299,4.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7322,7.513,0;-3.0334,5.2592,0;4.2795,4.5236,0;3.7822,4.0763,0;4.1957,6.0124,0;4.4676,5.4007,0;2.8903,3.9819,0;2.3108,4.317,0;2.7497,6.3912,0;3.4155,6.4627,0;2.0869,5.7893,0;-.25,4.5774,0;.25,5.4434,0;-.433,3.2604,0;
Duplicates	ChEBI7957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7957.sdf