CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31454_p7 (9438)

Formula C₁₈H₃₀N₃O₂

MW 320.45

InChIKey SVCQBXMFONNZHX-LKWCTXGZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.6944

PSA 54.8

MR 97.8221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.93542

PM7_Total_Energy_ev -3759.97369

PM7_Electronic_Energy_ev -33505.02873

PM7_Dipole_Debye 4.76583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.007

PM7_LUMO_Energy_ev -3.232

PM7_COSMO_Area_square_ang 322.07

PM7_COSMO_Volue_cubic_ang 422.57

PM7_Electron_Affinity_ev 3.232

PM7_Ionization_Energy_ev 12.007

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -7.6195

PM7_Electronigativity_ev 7.6195

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 6.616157293447293

OPENEYE_Name 1-ethyl-3-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propyl]urea

SMILES c1cc(cc(c1)OCCCNC(=O)NCC)C[NH+]2CCCCC2

Canonical_SMILES CCNC(=O)NCCCOc1cccc(c1)C[NH+]1CCCCC1

InChI 1/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)/p+1/fC18H30N3O2/h19-21H/q+1

InChI_3D 1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)/p+1

AuxInfo 1/1/N:13,16,8,9,10,1,15,2,3,17,11,12,18,4,14,5,6,7,20,21,19,22,23/E:(4,5)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;s5;;s13;s15;s15;s11s12s14;s7s16;s7s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s19;/rC:-3.8874,5.275,0;-3.2398,4.513,0;-3.5468,6.2207,0;-1.9145,5.6329,0;-2.255,4.6871,0;-2.5586,6.4045,0;-5.7857,10.2237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.3995,10.6335,0;-1.1275,3.3488,0;-3.5106,8.873,0;-7.4153,10.8105,0;-4.156,9.6368,0;-2.8652,8.1092,0;0,2.0104,0;-6.4311,10.9875,0;-4.8014,10.4007,0;-6.1245,9.2828,0;-2.2198,7.3453,0;-4.3794,5.1857,0;-3.4092,4.0425,0;-3.8707,6.6017,0;-1.4221,5.7199,0;.321,-.3833,0;-.321,-.3833,0;-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;-8.311,10.1414,0;-8.488,11.1256,0;-8.8916,10.545,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.1287,9.1957,0;-3.8926,8.5503,0;-7.5038,11.3026,0;-7.3268,10.3184,0;-4.538,9.3141,0;-3.7741,9.9595,0;-2.4833,8.4319,0;-3.2472,7.7865,0;-6.2617,11.4579,0;-4.632,10.8711,0;.3221,2.3928,0;

Duplicates ChEBI31454_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p7.sdf

Formula	C₁₈H₃₀N₃O₂
MW	320.45
InChIKey	SVCQBXMFONNZHX-LKWCTXGZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.6944
PSA	54.8
MR	97.8221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.93542
PM7_Total_Energy_ev	-3759.97369
PM7_Electronic_Energy_ev	-33505.02873
PM7_Dipole_Debye	4.76583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.007
PM7_LUMO_Energy_ev	-3.232
PM7_COSMO_Area_square_ang	322.07
PM7_COSMO_Volue_cubic_ang	422.57
PM7_Electron_Affinity_ev	3.232
PM7_Ionization_Energy_ev	12.007
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-7.6195
PM7_Electronigativity_ev	7.6195
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	6.616157293447293
OPENEYE_Name	1-ethyl-3-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propyl]urea
SMILES	c1cc(cc(c1)OCCCNC(=O)NCC)C[NH+]2CCCCC2
Canonical_SMILES	CCNC(=O)NCCCOc1cccc(c1)C[NH+]1CCCCC1
InChI	1/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)/p+1/fC18H30N3O2/h19-21H/q+1
InChI_3D	1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)/p+1
AuxInfo	1/1/N:13,16,8,9,10,1,15,2,3,17,11,12,18,4,14,5,6,7,20,21,19,22,23/E:(4,5)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;s5;;s13;s15;s15;s11s12s14;s7s16;s7s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s19;/rC:-3.8874,5.275,0;-3.2398,4.513,0;-3.5468,6.2207,0;-1.9145,5.6329,0;-2.255,4.6871,0;-2.5586,6.4045,0;-5.7857,10.2237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.3995,10.6335,0;-1.1275,3.3488,0;-3.5106,8.873,0;-7.4153,10.8105,0;-4.156,9.6368,0;-2.8652,8.1092,0;0,2.0104,0;-6.4311,10.9875,0;-4.8014,10.4007,0;-6.1245,9.2828,0;-2.2198,7.3453,0;-4.3794,5.1857,0;-3.4092,4.0425,0;-3.8707,6.6017,0;-1.4221,5.7199,0;.321,-.3833,0;-.321,-.3833,0;-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;-8.311,10.1414,0;-8.488,11.1256,0;-8.8916,10.545,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.1287,9.1957,0;-3.8926,8.5503,0;-7.5038,11.3026,0;-7.3268,10.3184,0;-4.538,9.3141,0;-3.7741,9.9595,0;-2.4833,8.4319,0;-3.2472,7.7865,0;-6.2617,11.4579,0;-4.632,10.8711,0;.3221,2.3928,0;
Duplicates	ChEBI31454_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31454_p7.sdf