CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100434_p0 (455)

Formula C₂₅H₂₉N₅O₂

MW 431.54

InChIKey FXCQFMQQYXADPE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.1196

PSA 77.13

MR 137.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.47279

PM7_Total_Energy_ev -4983.52966

PM7_Electronic_Energy_ev -43047.72424

PM7_Dipole_Debye 4.9441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.827

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 458.03

PM7_COSMO_Volue_cubic_ang 525.75

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 7.827

PM7_Energy_Gap_ev 6.755

PM7_Global_Hardness_ev 3.3775

PM7_Global_Softness_ev 0.29607698001480387

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -0.844375

PM7_Electrophilicity_ev 2.930873464100666

OPENEYE_Name 3-[2-[4-(4-isopropylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

SMILES c1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)CCN4CCN(CC4)c5ccc(cc5)C(C)C

Canonical_SMILES CC(c1ccc(cc1)N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)[nH]c1c2cccc1)C

InChI 1/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/f/h27H

InChI_3D 1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)

AuxInfo 1/1/N:21,22,1,2,3,6,4,5,7,8,19,20,24,17,18,23,25,10,12,9,11,13,14,15,16,26,27,30,28,29,31,32/E:(1,2)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;;s17;s18;;;;s23;s10s21s22;s11s14;s13s16;s12s17s18;s15s16s23;s19s20s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:.3065,-.9587,0;;1.2916,-1.175,0;12.4885,.6229,0;12.1429,2.3231,0;.6786,.7423,0;11.5035,.4226,0;11.1578,2.1228,0;1.9631,-.4291,0;12.8032,1.5721,0;1.6566,.5296,0;10.8331,1.1716,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;4.6229,-.9863,0;9.5383,.0232,0;9.1927,1.7232,0;8.5534,-.177,0;8.2078,1.523,0;14.3189,2.9007,0;14.7174,.9408,0;5.9234,.1734,0;6.9033,.3727,0;14.5181,1.9208,0;2.4666,1.122,0;3.631,-1.1862,0;9.8532,.9724,0;4.9434,-.0258,0;7.8833,.5719,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;12.8203,.2488,0;12.3023,2.797,0;.527,1.2188,0;11.3461,-.052,0;10.8277,2.4983,0;10.033,-.0499,0;9.5518,-.4766,0;9.01,2.1886,0;9.6196,1.9836,0;8.7375,-.6419,0;8.128,-.4399,0;7.7136,1.5989,0;8.1957,2.0228,0;13.8289,2.8011,0;14.8089,3.0003,0;14.2193,3.3907,0;15.2073,1.0404,0;14.2274,.8412,0;14.817,.4508,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;15.0081,2.0204,0;2.4659,1.622,0;3.4721,-1.6603,0;

Duplicates CHEMBL100434_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.sdf

Formula	C₂₅H₂₉N₅O₂
MW	431.54
InChIKey	FXCQFMQQYXADPE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.1196
PSA	77.13
MR	137.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.47279
PM7_Total_Energy_ev	-4983.52966
PM7_Electronic_Energy_ev	-43047.72424
PM7_Dipole_Debye	4.9441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.827
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	458.03
PM7_COSMO_Volue_cubic_ang	525.75
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	7.827
PM7_Energy_Gap_ev	6.755
PM7_Global_Hardness_ev	3.3775
PM7_Global_Softness_ev	0.29607698001480387
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-0.844375
PM7_Electrophilicity_ev	2.930873464100666
OPENEYE_Name	3-[2-[4-(4-isopropylphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILES	c1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)CCN4CCN(CC4)c5ccc(cc5)C(C)C
Canonical_SMILES	CC(c1ccc(cc1)N1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)[nH]c1c2cccc1)C
InChI	1/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/f/h27H
InChI_3D	1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)
AuxInfo	1/1/N:21,22,1,2,3,6,4,5,7,8,19,20,24,17,18,23,25,10,12,9,11,13,14,15,16,26,27,30,28,29,31,32/E:(1,2)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;;s17;s18;;;;s23;s10s21s22;s11s14;s13s16;s12s17s18;s15s16s23;s19s20s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:.3065,-.9587,0;;1.2916,-1.175,0;12.4885,.6229,0;12.1429,2.3231,0;.6786,.7423,0;11.5035,.4226,0;11.1578,2.1228,0;1.9631,-.4291,0;12.8032,1.5721,0;1.6566,.5296,0;10.8331,1.1716,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;4.6229,-.9863,0;9.5383,.0232,0;9.1927,1.7232,0;8.5534,-.177,0;8.2078,1.523,0;14.3189,2.9007,0;14.7174,.9408,0;5.9234,.1734,0;6.9033,.3727,0;14.5181,1.9208,0;2.4666,1.122,0;3.631,-1.1862,0;9.8532,.9724,0;4.9434,-.0258,0;7.8833,.5719,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;12.8203,.2488,0;12.3023,2.797,0;.527,1.2188,0;11.3461,-.052,0;10.8277,2.4983,0;10.033,-.0499,0;9.5518,-.4766,0;9.01,2.1886,0;9.6196,1.9836,0;8.7375,-.6419,0;8.128,-.4399,0;7.7136,1.5989,0;8.1957,2.0228,0;13.8289,2.8011,0;14.8089,3.0003,0;14.2193,3.3907,0;15.2073,1.0404,0;14.2274,.8412,0;14.817,.4508,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;15.0081,2.0204,0;2.4659,1.622,0;3.4721,-1.6603,0;
Duplicates	CHEMBL100434_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p0.sdf