CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100481_p0_t1 (503)

Formula C₂₆H₃₂N₅O

MW 430.57

InChIKey KFVJAFLWESXCBB-RPQGJMSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.3489

PSA 58.36

MR 140.218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.69479

PM7_Total_Energy_ev -4845.1112

PM7_Electronic_Energy_ev -45041.75975

PM7_Dipole_Debye 7.78683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 457.51

PM7_COSMO_Volue_cubic_ang 537.18

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -7.1565

PM7_Electronigativity_ev 7.1565

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 7.150005898366606

OPENEYE_Name 3-[2-[4-(4-isopropylphenyl)piperazin-1-ium-1-yl]ethyl]-2-methyl-5~{H}-pyrimido[5,4-b]indol-4-one

SMILES c1ccc2c(c1)c3c([nH]2)c(=O)n(c(n3)C)CC[NH+]4CCN(CC4)c5ccc(cc5)C(C)C

Canonical_SMILES CC(c1ccc(cc1)N1CC[NH+](CC1)CCn1c(C)nc2c(c1=O)[nH]c1c2cccc1)C

InChI 1/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,28H,12-17H2,1-3H3/p+1/fC26H32N5O/h29H/q+1

InChI_3D 1S/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,28H,12-17H2,1-3H3/p+1

AuxInfo 1/1/N:22,23,21,1,2,3,6,4,5,7,8,19,20,25,17,18,24,26,16,10,13,9,12,11,14,15,27,28,31,29,30,32/E:(1,2)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s14;;;;s17;s18;s16;;;;s24;s10s22s23;s11d16;s12s14;s13s17s18;s15s16s24;s19s20s25;d15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s31;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-12.2051,-2.0463,0;-13.0132,-.511,0;-.6715,.7607,0;-11.3156,-1.5781,0;-12.1237,-.0428,0;-1.9803,-.4068,0;-13.0494,-1.5103,0;-2.9803,-.4033,0;-1.6599,.5538,0;-11.2704,-.574,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6369,-.9329,0;-9.5411,-.6441,0;-10.3491,.8911,0;-8.6517,-.176,0;-9.4597,1.3592,0;-5.3103,-1.6722,0;-15.0638,-1.4405,0;-14.1323,-3.2103,0;-5.9203,.2397,0;-6.8971,.4536,0;-14.598,-2.3254,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-10.3855,-.1083,0;-4.9434,.0258,0;-8.6066,.828,0;-4.568,1.721,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-12.2254,-2.5459,0;-13.4365,-.2448,0;-.5139,1.2352,0;-10.8935,-1.8461,0;-12.1056,.4569,0;-9.8779,-1.0136,0;-9.2353,-1.0397,0;-10.5021,1.3671,0;-10.8444,.8227,0;-8.5001,-.6524,0;-8.156,-.1104,0;-9.125,1.7306,0;-9.7666,1.7539,0;-5.6799,-1.3355,0;-4.9406,-2.0089,0;-5.6469,-2.0419,0;-14.6213,-1.2076,0;-15.5062,-1.6733,0;-15.2966,-.998,0;-14.5747,-3.4432,0;-13.6898,-2.9774,0;-13.8994,-3.6528,0;-5.8133,.7281,0;-6.0272,-.2487,0;-6.7901,.9421,0;-7.0041,-.0348,0;-15.0405,-2.5583,0;-2.4775,1.6478,0;-8.4182,1.2911,0;

Duplicates CHEMBL100481_p0_t1;CHEMBL100481_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t1.sdf

Formula	C₂₆H₃₂N₅O
MW	430.57
InChIKey	KFVJAFLWESXCBB-RPQGJMSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.3489
PSA	58.36
MR	140.218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.69479
PM7_Total_Energy_ev	-4845.1112
PM7_Electronic_Energy_ev	-45041.75975
PM7_Dipole_Debye	7.78683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	457.51
PM7_COSMO_Volue_cubic_ang	537.18
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-7.1565
PM7_Electronigativity_ev	7.1565
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	7.150005898366606
OPENEYE_Name	3-[2-[4-(4-isopropylphenyl)piperazin-1-ium-1-yl]ethyl]-2-methyl-5~{H}-pyrimido[5,4-b]indol-4-one
SMILES	c1ccc2c(c1)c3c([nH]2)c(=O)n(c(n3)C)CC[NH+]4CCN(CC4)c5ccc(cc5)C(C)C
Canonical_SMILES	CC(c1ccc(cc1)N1CC[NH+](CC1)CCn1c(C)nc2c(c1=O)[nH]c1c2cccc1)C
InChI	1/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,28H,12-17H2,1-3H3/p+1/fC26H32N5O/h29H/q+1
InChI_3D	1S/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,28H,12-17H2,1-3H3/p+1
AuxInfo	1/1/N:22,23,21,1,2,3,6,4,5,7,8,19,20,25,17,18,24,26,16,10,13,9,12,11,14,15,27,28,31,29,30,32/E:(1,2)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s14;;;;s17;s18;s16;;;;s24;s10s22s23;s11d16;s12s14;s13s17s18;s15s16s24;s19s20s25;d15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s31;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-12.2051,-2.0463,0;-13.0132,-.511,0;-.6715,.7607,0;-11.3156,-1.5781,0;-12.1237,-.0428,0;-1.9803,-.4068,0;-13.0494,-1.5103,0;-2.9803,-.4033,0;-1.6599,.5538,0;-11.2704,-.574,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6369,-.9329,0;-9.5411,-.6441,0;-10.3491,.8911,0;-8.6517,-.176,0;-9.4597,1.3592,0;-5.3103,-1.6722,0;-15.0638,-1.4405,0;-14.1323,-3.2103,0;-5.9203,.2397,0;-6.8971,.4536,0;-14.598,-2.3254,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-10.3855,-.1083,0;-4.9434,.0258,0;-8.6066,.828,0;-4.568,1.721,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-12.2254,-2.5459,0;-13.4365,-.2448,0;-.5139,1.2352,0;-10.8935,-1.8461,0;-12.1056,.4569,0;-9.8779,-1.0136,0;-9.2353,-1.0397,0;-10.5021,1.3671,0;-10.8444,.8227,0;-8.5001,-.6524,0;-8.156,-.1104,0;-9.125,1.7306,0;-9.7666,1.7539,0;-5.6799,-1.3355,0;-4.9406,-2.0089,0;-5.6469,-2.0419,0;-14.6213,-1.2076,0;-15.5062,-1.6733,0;-15.2966,-.998,0;-14.5747,-3.4432,0;-13.6898,-2.9774,0;-13.8994,-3.6528,0;-5.8133,.7281,0;-6.0272,-.2487,0;-6.7901,.9421,0;-7.0041,-.0348,0;-15.0405,-2.5583,0;-2.4775,1.6478,0;-8.4182,1.2911,0;
Duplicates	CHEMBL100481_p0_t1;CHEMBL100481_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t1.sdf