CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100878_p7 (920)

Formula C₂₅H₂₆NO

MW 356.49

InChIKey KFOQZPZUMXHKTJ-MAWPLCFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.4748

PSA 13.67

MR 117.444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.00273

PM7_Total_Energy_ev -3896.19634

PM7_Electronic_Energy_ev -33206.91214

PM7_Dipole_Debye 2.94299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.162

PM7_LUMO_Energy_ev -3.446

PM7_COSMO_Area_square_ang 388.1

PM7_COSMO_Volue_cubic_ang 455.18

PM7_Electron_Affinity_ev 3.446

PM7_Ionization_Energy_ev 11.162

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -7.304

PM7_Electronigativity_ev 7.304

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 6.9139989631933645

OPENEYE_Name 1'-[2-(1-naphthyl)ethyl]spiro[chromene-2,4'-piperidin-1-ium]

SMILES c1ccc2c(c1)cccc2CC[NH+]3CCC4(C=Cc5ccccc5O4)CC3

Canonical_SMILES c1ccc2c(c1)C=C[C@@]1(O2)CC[N@@H+](CC1)CCc1cccc2c1cccc2

InChI 1/C25H25NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-12,14H,13,15-19H2/p+1/fC25H26NO/h26H/q+1

InChI_3D 1S/C25H25NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-12,14H,13,15-19H2/p+1

AuxInfo 1/1/N:1,3,2,4,5,6,9,8,10,7,11,17,24,18,19,20,25,21,22,12,15,14,13,16,23,26,27/E:(15,16)(18,19)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;s14;d17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:;0,1.0057,0;5.4503,10.04,0;4.4651,10.211,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.7949,9.1012,0;3.4735,1.0079,0;3.8243,9.4432,0;1.7371,0,0;1.7358,1.0057,0;5.1541,8.3334,0;2.6012,1.5124,0;4.1689,8.5044,0;5.4987,7.3946,0;4.8579,6.6269,0;2.8874,6.9689,0;4.2172,5.8591,0;2.2467,6.2012,0;3.5764,5.0914,0;3.8727,6.7979,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5912,5.2624,0;3.5281,7.7367,0;-.4327,-.2506,0;-.4337,1.2544,0;5.7707,10.4238,0;4.2928,10.6804,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.2875,9.0157,0;3.9064,1.258,0;3.3317,9.5287,0;5.9913,7.3091,0;5.0302,6.1575,0;2.4537,7.2178,0;3.0571,7.4392,0;4.6495,6.1103,0;4.5396,5.477,0;1.8143,5.95,0;1.9242,6.5833,0;4.0101,4.8425,0;3.4067,4.6211,0;2.0985,2.5111,0;3.0985,2.5137,0;3.0959,3.5137,0;2.0959,3.5111,0;2.099,5.1742,0;

Duplicates CHEMBL100878_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100878_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100878_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100878_p7.sdf

Formula	C₂₅H₂₆NO
MW	356.49
InChIKey	KFOQZPZUMXHKTJ-MAWPLCFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.4748
PSA	13.67
MR	117.444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.00273
PM7_Total_Energy_ev	-3896.19634
PM7_Electronic_Energy_ev	-33206.91214
PM7_Dipole_Debye	2.94299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.162
PM7_LUMO_Energy_ev	-3.446
PM7_COSMO_Area_square_ang	388.1
PM7_COSMO_Volue_cubic_ang	455.18
PM7_Electron_Affinity_ev	3.446
PM7_Ionization_Energy_ev	11.162
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-7.304
PM7_Electronigativity_ev	7.304
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	6.9139989631933645
OPENEYE_Name	1'-[2-(1-naphthyl)ethyl]spiro[chromene-2,4'-piperidin-1-ium]
SMILES	c1ccc2c(c1)cccc2CC[NH+]3CCC4(C=Cc5ccccc5O4)CC3
Canonical_SMILES	c1ccc2c(c1)C=C[C@@]1(O2)CC[N@@H+](CC1)CCc1cccc2c1cccc2
InChI	1/C25H25NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-12,14H,13,15-19H2/p+1/fC25H26NO/h26H/q+1
InChI_3D	1S/C25H25NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-12,14H,13,15-19H2/p+1
AuxInfo	1/1/N:1,3,2,4,5,6,9,8,10,7,11,17,24,18,19,20,25,21,22,12,15,14,13,16,23,26,27/E:(15,16)(18,19)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;s14;d17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:;0,1.0057,0;5.4503,10.04,0;4.4651,10.211,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.7949,9.1012,0;3.4735,1.0079,0;3.8243,9.4432,0;1.7371,0,0;1.7358,1.0057,0;5.1541,8.3334,0;2.6012,1.5124,0;4.1689,8.5044,0;5.4987,7.3946,0;4.8579,6.6269,0;2.8874,6.9689,0;4.2172,5.8591,0;2.2467,6.2012,0;3.5764,5.0914,0;3.8727,6.7979,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5912,5.2624,0;3.5281,7.7367,0;-.4327,-.2506,0;-.4337,1.2544,0;5.7707,10.4238,0;4.2928,10.6804,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.2875,9.0157,0;3.9064,1.258,0;3.3317,9.5287,0;5.9913,7.3091,0;5.0302,6.1575,0;2.4537,7.2178,0;3.0571,7.4392,0;4.6495,6.1103,0;4.5396,5.477,0;1.8143,5.95,0;1.9242,6.5833,0;4.0101,4.8425,0;3.4067,4.6211,0;2.0985,2.5111,0;3.0985,2.5137,0;3.0959,3.5137,0;2.0959,3.5111,0;2.099,5.1742,0;
Duplicates	CHEMBL100878_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100878_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100878_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100878_p7.sdf