CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188786_p7 (103077)

Formula C₂₃H₃₀Cl₂N₃O

MW 435.42

InChIKey VPHJABWIKCBGMC-CRCVQYBINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 6.5171

PSA 36.78

MR 127.469

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.90757

PM7_Total_Energy_ev -4612.0087

PM7_Electronic_Energy_ev -41379.03798

PM7_Dipole_Debye 22.61541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.083

PM7_LUMO_Energy_ev -3.519

PM7_COSMO_Area_square_ang 447.05

PM7_COSMO_Volue_cubic_ang 529.94

PM7_Electron_Affinity_ev 3.519

PM7_Ionization_Energy_ev 11.083

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 7.047144500264411

OPENEYE_Name 1-benzyl-1-(1-butylpiperidin-1-ium-4-yl)-3-(3,4-dichlorophenyl)urea

SMILES c1ccc(cc1)CN(C(=O)Nc2ccc(c(c2)Cl)Cl)C3CC[NH+](CC3)CCCC

Canonical_SMILES CCCC[N@@H+]1CC[C@H](CC1)N(C(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1

InChI 1/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)/p+1/fC23H30Cl2N3O/h26-27H/q+1

InChI_3D 1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)/p+1

AuxInfo 1/1/N:19,21,22,1,2,3,4,5,6,7,14,15,23,16,17,8,20,9,10,18,11,12,13,28,29,25,24,26,27/E:(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;s14;s15;s14s15;;s9;s19;s21;s22;s16s17s23;s10s13;s13s18s20;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:-.2517,-5.1089,0;.7338,-4.939,0;-.896,-4.3441,0;1.0785,-3.9948,0;-.5513,-3.3998,0;4.0799,-.824,0;5.0641,-.6471,0;4.3821,-2.5327,0;.4377,-3.2204,0;3.7356,-1.7629,0;5.7106,-1.4168,0;5.3729,-2.3635,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0604,5.6431,0;.7807,-2.281,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.7506,-1.9356,0;1.1236,-1.3417,0;2.4515,-.2296,0;6.6948,-1.2397,0;6.016,-3.1292,0;-.4232,-5.5786,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.5713,-3.9099,0;-.8734,-3.0174,0;3.7583,-.4412,0;5.2342,-.1769,0;4.2099,-3.0021,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;1.2503,-2.4525,0;.311,-2.1096,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.5791,-2.4053,0;.3221,2.3928,0;

Duplicates ChEBI188786_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p7.sdf

Formula	C₂₃H₃₀Cl₂N₃O
MW	435.42
InChIKey	VPHJABWIKCBGMC-CRCVQYBINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	6.5171
PSA	36.78
MR	127.469
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.90757
PM7_Total_Energy_ev	-4612.0087
PM7_Electronic_Energy_ev	-41379.03798
PM7_Dipole_Debye	22.61541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.083
PM7_LUMO_Energy_ev	-3.519
PM7_COSMO_Area_square_ang	447.05
PM7_COSMO_Volue_cubic_ang	529.94
PM7_Electron_Affinity_ev	3.519
PM7_Ionization_Energy_ev	11.083
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	7.047144500264411
OPENEYE_Name	1-benzyl-1-(1-butylpiperidin-1-ium-4-yl)-3-(3,4-dichlorophenyl)urea
SMILES	c1ccc(cc1)CN(C(=O)Nc2ccc(c(c2)Cl)Cl)C3CC[NH+](CC3)CCCC
Canonical_SMILES	CCCC[N@@H+]1CC[C@H](CC1)N(C(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1
InChI	1/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)/p+1/fC23H30Cl2N3O/h26-27H/q+1
InChI_3D	1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)/p+1
AuxInfo	1/1/N:19,21,22,1,2,3,4,5,6,7,14,15,23,16,17,8,20,9,10,18,11,12,13,28,29,25,24,26,27/E:(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;s14;s15;s14s15;;s9;s19;s21;s22;s16s17s23;s10s13;s13s18s20;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:-.2517,-5.1089,0;.7338,-4.939,0;-.896,-4.3441,0;1.0785,-3.9948,0;-.5513,-3.3998,0;4.0799,-.824,0;5.0641,-.6471,0;4.3821,-2.5327,0;.4377,-3.2204,0;3.7356,-1.7629,0;5.7106,-1.4168,0;5.3729,-2.3635,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0604,5.6431,0;.7807,-2.281,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.7506,-1.9356,0;1.1236,-1.3417,0;2.4515,-.2296,0;6.6948,-1.2397,0;6.016,-3.1292,0;-.4232,-5.5786,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.5713,-3.9099,0;-.8734,-3.0174,0;3.7583,-.4412,0;5.2342,-.1769,0;4.2099,-3.0021,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;1.2503,-2.4525,0;.311,-2.1096,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.5791,-2.4053,0;.3221,2.3928,0;
Duplicates	ChEBI188786_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p7.sdf