CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105985_p0_t0 (6261)

Formula C₃₁H₃₁N₅O

MW 489.62

InChIKey IPESFPFRHAKJCI-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 7.7153

PSA 95.3

MR 153.093

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.13874

PM7_Total_Energy_ev -5452.27548

PM7_Electronic_Energy_ev -48573.20946

PM7_Dipole_Debye 6.57581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 535.9

PM7_COSMO_Volue_cubic_ang 601.3

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 2.595055613850997

OPENEYE_Name 1-[4-(10~{H}-acridin-9-ylideneamino)phenyl]-3-[4-(5-aminopentyl)phenyl]urea

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3)NC(=O)Nc4ccc(cc4)CCCCCN)c5ccccc5[nH]2

Canonical_SMILES NCCCCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2

InChI 1/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)/f/h34-36H

InChI_3D 1S/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)

AuxInfo 1/1/N:29,28,1,2,3,4,30,27,5,6,11,12,7,8,13,14,9,10,15,16,31,19,20,23,24,17,18,21,22,25,26,34,32,35,36,33,37/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(26,27)(28,29)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;;s19;s27;s28;s29;s30;s20d25;s21s22;s31;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s34;s35;s36;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;4.9757,2.6355,0;4.1042,4.1358,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;12.7906,2.1589,0;13.658,1.6612,0;14.5254,1.1636,0;15.3927,.6659,0;2.5965,2.2567,0;2.6038,-1.5046,0;16.2601,.1682,0;8.4448,4.6525,0;6.7128,4.6479,0;7.5828,3.1502,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;11.4889,4.4049,0;10.1947,2.1495,0;4.9763,2.1355,0;3.6701,4.384,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.5418,1.7253,0;13.0395,2.5926,0;13.4092,1.2276,0;13.9068,2.0949,0;14.2765,.7299,0;14.7742,1.5972,0;15.1439,.2322,0;15.6416,1.0996,0;2.6033,-2.0046,0;16.2614,-.3318,0;16.6924,.4194,0;8.4435,5.1525,0;6.7114,5.1479,0;

Duplicates CHEMBL105985_p0_t0;CHEMBL1204333_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t0.sdf

Formula	C₃₁H₃₁N₅O
MW	489.62
InChIKey	IPESFPFRHAKJCI-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	7.7153
PSA	95.3
MR	153.093
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.13874
PM7_Total_Energy_ev	-5452.27548
PM7_Electronic_Energy_ev	-48573.20946
PM7_Dipole_Debye	6.57581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	535.9
PM7_COSMO_Volue_cubic_ang	601.3
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	2.595055613850997
OPENEYE_Name	1-[4-(10~{H}-acridin-9-ylideneamino)phenyl]-3-[4-(5-aminopentyl)phenyl]urea
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3)NC(=O)Nc4ccc(cc4)CCCCCN)c5ccccc5[nH]2
Canonical_SMILES	NCCCCCc1ccc(cc1)NC(=O)Nc1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2
InChI	1/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)/f/h34-36H
InChI_3D	1S/C31H31N5O/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37)
AuxInfo	1/1/N:29,28,1,2,3,4,30,27,5,6,11,12,7,8,13,14,9,10,15,16,31,19,20,23,24,17,18,21,22,25,26,34,32,35,36,33,37/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(26,27)(28,29)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3;s4;d7;s8;d9;s10;d5;d6;s7d8;s9d10;d11s17;d12s18;s13d14;s15d16;s17s18;;s19;s27;s28;s29;s30;s20d25;s21s22;s31;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s34;s35;s36;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;4.9757,2.6355,0;4.1042,4.1358,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;12.7906,2.1589,0;13.658,1.6612,0;14.5254,1.1636,0;15.3927,.6659,0;2.5965,2.2567,0;2.6038,-1.5046,0;16.2601,.1682,0;8.4448,4.6525,0;6.7128,4.6479,0;7.5828,3.1502,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;11.4889,4.4049,0;10.1947,2.1495,0;4.9763,2.1355,0;3.6701,4.384,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.5418,1.7253,0;13.0395,2.5926,0;13.4092,1.2276,0;13.9068,2.0949,0;14.2765,.7299,0;14.7742,1.5972,0;15.1439,.2322,0;15.6416,1.0996,0;2.6033,-2.0046,0;16.2614,-.3318,0;16.6924,.4194,0;8.4435,5.1525,0;6.7114,5.1479,0;
Duplicates	CHEMBL105985_p0_t0;CHEMBL1204333_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105985_p0_t0.sdf