CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100105_p0_t0 (108)

Formula C₂₅H₂₃N₃O

MW 381.48

InChIKey DHMQEKDDHWPHCO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.86658

PSA 60.15

MR 120.99

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.66867

PM7_Total_Energy_ev -4233.77127

PM7_Electronic_Energy_ev -36095.87918

PM7_Dipole_Debye 7.33287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 415.03

PM7_COSMO_Volue_cubic_ang 476.48

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.2721957247198086

OPENEYE_Name (6~{S},8~{E})-2-hydroxy-6-methyl-4-(p-tolyl)-8-(p-tolylmethylene)-5,7-dihydro-1,6-naphthyridine-3-carbonitrile

SMILES C(#N)c1c(c2c(nc1O)C(=Cc3ccc(cc3)C)CN(C2)C)c4ccc(cc4)C

Canonical_SMILES N#Cc1c(O)nc2c(c1c1ccc(cc1)C)CN(C/C/2=Cc1ccc(cc1)C)C

InChI 1/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/f/h29H

InChI_3D 1S/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/b20-12+

AuxInfo 1/1/N:24,23,25,8,9,6,7,4,5,2,3,20,1,22,21,16,15,13,11,19,10,14,12,17,18,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1;s2d3;d10s11;s4d5;s12;s6d7;s8d9;d14;s10;s17;s13w19;s14;s19;s15;s16;;t1;s17d18;s21s22s25;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:.8632,-.5049,0;-1.7566,-2.7406,0;-.0216,-2.7503,0;-4.1224,4.4008,0;-4.9899,2.8983,0;-1.7622,-3.7458,0;-.0272,-3.7555,0;-4.993,4.9034,0;-5.8605,3.4009,0;;-.8864,-2.248,0;-.8766,-.498,0;-4.1253,3.4008,0;-1.7434,.0073,0;-.8976,-4.2583,0;-5.8664,4.406,0;-1.7391,1.0162,0;.0043,1.0087,0;-2.6098,1.5258,0;-2.6098,2.5258,0;-2.6098,-.492,0;-3.4805,1.0162,0;-.9031,-5.2583,0;-6.7324,4.906,0;-4.3458,-.494,0;1.7264,-1.0097,0;-.868,1.5198,0;-3.4805,.0073,0;.873,1.5041,0;-2.1879,-2.4876,0;.4124,-2.5021,0;-3.6891,4.6502,0;-4.9892,2.3983,0;-2.1974,-3.9921,0;.4051,-4.0066,0;-4.9915,5.4034,0;-6.2927,3.1496,0;-2.1768,2.7758,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-3.9727,.9284,0;-3.6534,1.4854,0;-1.4031,-5.2555,0;-.4031,-5.2611,0;-.9059,-5.7583,0;-6.4824,5.339,0;-6.9824,4.473,0;-7.1654,5.156,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-4.7784,-.7446,0;1.3047,1.2518,0;

Duplicates CHEMBL100105_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.sdf

Formula	C₂₅H₂₃N₃O
MW	381.48
InChIKey	DHMQEKDDHWPHCO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.86658
PSA	60.15
MR	120.99
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.66867
PM7_Total_Energy_ev	-4233.77127
PM7_Electronic_Energy_ev	-36095.87918
PM7_Dipole_Debye	7.33287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	415.03
PM7_COSMO_Volue_cubic_ang	476.48
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.2721957247198086
OPENEYE_Name	(6~{S},8~{E})-2-hydroxy-6-methyl-4-(p-tolyl)-8-(p-tolylmethylene)-5,7-dihydro-1,6-naphthyridine-3-carbonitrile
SMILES	C(#N)c1c(c2c(nc1O)C(=Cc3ccc(cc3)C)CN(C2)C)c4ccc(cc4)C
Canonical_SMILES	N#Cc1c(O)nc2c(c1c1ccc(cc1)C)CN(C/C/2=Cc1ccc(cc1)C)C
InChI	1/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/f/h29H
InChI_3D	1S/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/b20-12+
AuxInfo	1/1/N:24,23,25,8,9,6,7,4,5,2,3,20,1,22,21,16,15,13,11,19,10,14,12,17,18,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1;s2d3;d10s11;s4d5;s12;s6d7;s8d9;d14;s10;s17;s13w19;s14;s19;s15;s16;;t1;s17d18;s21s22s25;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:.8632,-.5049,0;-1.7566,-2.7406,0;-.0216,-2.7503,0;-4.1224,4.4008,0;-4.9899,2.8983,0;-1.7622,-3.7458,0;-.0272,-3.7555,0;-4.993,4.9034,0;-5.8605,3.4009,0;;-.8864,-2.248,0;-.8766,-.498,0;-4.1253,3.4008,0;-1.7434,.0073,0;-.8976,-4.2583,0;-5.8664,4.406,0;-1.7391,1.0162,0;.0043,1.0087,0;-2.6098,1.5258,0;-2.6098,2.5258,0;-2.6098,-.492,0;-3.4805,1.0162,0;-.9031,-5.2583,0;-6.7324,4.906,0;-4.3458,-.494,0;1.7264,-1.0097,0;-.868,1.5198,0;-3.4805,.0073,0;.873,1.5041,0;-2.1879,-2.4876,0;.4124,-2.5021,0;-3.6891,4.6502,0;-4.9892,2.3983,0;-2.1974,-3.9921,0;.4051,-4.0066,0;-4.9915,5.4034,0;-6.2927,3.1496,0;-2.1768,2.7758,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-3.9727,.9284,0;-3.6534,1.4854,0;-1.4031,-5.2555,0;-.4031,-5.2611,0;-.9059,-5.7583,0;-6.4824,5.339,0;-6.9824,4.473,0;-7.1654,5.156,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-4.7784,-.7446,0;1.3047,1.2518,0;
Duplicates	CHEMBL100105_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.sdf