CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186391 (100928)

Formula C₃₀H₂₇NO

MW 417.55

InChIKey WVISOUYKTUUDFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.11

logP 7.8827

PSA 22

MR 135.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.9922

PM7_Total_Energy_ev -4529.83948

PM7_Electronic_Energy_ev -42285.4847

PM7_Dipole_Debye 5.43393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 444.12

PM7_COSMO_Volue_cubic_ang 539.21

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.960240833441685

OPENEYE_Name 1-naphthyl-[5-(1-naphthyl)-1-pentyl-pyrrol-3-yl]methanone

SMILES c1ccc2c(c1)cccc2c3cc(cn3CCCCC)C(=O)c4cccc5c4cccc5

Canonical_SMILES CCCCCn1cc(cc1c1cccc2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C30H27NO/c1-2-3-8-19-31-21-24(30(32)28-18-10-14-23-12-5-7-16-26(23)28)20-29(31)27-17-9-13-22-11-4-6-15-25(22)27/h4-7,9-18,20-21H,2-3,8,19H2,1H3

InChI_3D 1S/C30H27NO/c1-2-3-8-19-31-21-24(30(32)28-18-10-14-23-12-5-7-16-26(23)28)20-29(31)27-17-9-13-22-11-4-6-15-25(22)27/h4-7,9-18,20-21H,2-3,8,19H2,1H3

AuxInfo 1/0/N:26,27,28,1,2,3,4,29,5,6,7,8,11,12,9,10,13,14,30,15,16,17,18,23,19,20,21,22,24,25,31,32/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;d6;s5;s6;;;d7s11;d8s12;d9s17;d10s18;d13s19;d14s20;s15d16;d15s21;s22s23;;s26;s27;s28;s29;s16s24s30;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-3.4937,-.753,0;2.9452,-4.1598,0;-2.5362,-1.0608,0;3.3529,-3.2405,0;-2.428,2.5543,0;-.2304,-2.7492,0;-3.7019,.2256,0;1.95,-4.2631,0;-1.7872,-.39,0;2.7654,-2.4245,0;-3.1717,1.8785,0;.3627,-3.5603,0;-1.471,2.2453,0;.1785,-1.8303,0;;1.3133,.9518,0;-2.962,.9007,0;1.3573,-3.4556,0;-2.0049,.5917,0;1.7662,-2.5368,0;-1.2577,1.2604,0;1.1805,-1.7228,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;2.583,-.7064,0;-3.8647,-1.0882,0;3.2391,-4.5643,0;-2.4322,-1.5499,0;3.8503,-3.1889,0;-2.5335,3.0431,0;-.7275,-2.8022,0;-4.178,.3785,0;1.7475,-4.7202,0;-1.3112,-.5431,0;2.9681,-1.9674,0;-3.6477,2.0315,0;.1601,-4.0174,0;-1.1003,2.5809,0;-.1158,-1.4262,0;-.2944,-.4041,0;1.789,1.1056,0;.9932,6.5434,0;-.0068,6.5418,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates ChEBI186391

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186391.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186391.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186391.sdf

Formula	C₃₀H₂₇NO
MW	417.55
InChIKey	WVISOUYKTUUDFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.11
logP	7.8827
PSA	22
MR	135.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.9922
PM7_Total_Energy_ev	-4529.83948
PM7_Electronic_Energy_ev	-42285.4847
PM7_Dipole_Debye	5.43393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	444.12
PM7_COSMO_Volue_cubic_ang	539.21
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.960240833441685
OPENEYE_Name	1-naphthyl-[5-(1-naphthyl)-1-pentyl-pyrrol-3-yl]methanone
SMILES	c1ccc2c(c1)cccc2c3cc(cn3CCCCC)C(=O)c4cccc5c4cccc5
Canonical_SMILES	CCCCCn1cc(cc1c1cccc2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C30H27NO/c1-2-3-8-19-31-21-24(30(32)28-18-10-14-23-12-5-7-16-26(23)28)20-29(31)27-17-9-13-22-11-4-6-15-25(22)27/h4-7,9-18,20-21H,2-3,8,19H2,1H3
InChI_3D	1S/C30H27NO/c1-2-3-8-19-31-21-24(30(32)28-18-10-14-23-12-5-7-16-26(23)28)20-29(31)27-17-9-13-22-11-4-6-15-25(22)27/h4-7,9-18,20-21H,2-3,8,19H2,1H3
AuxInfo	1/0/N:26,27,28,1,2,3,4,29,5,6,7,8,11,12,9,10,13,14,30,15,16,17,18,23,19,20,21,22,24,25,31,32/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;d6;s5;s6;;;d7s11;d8s12;d9s17;d10s18;d13s19;d14s20;s15d16;d15s21;s22s23;;s26;s27;s28;s29;s16s24s30;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:-3.4937,-.753,0;2.9452,-4.1598,0;-2.5362,-1.0608,0;3.3529,-3.2405,0;-2.428,2.5543,0;-.2304,-2.7492,0;-3.7019,.2256,0;1.95,-4.2631,0;-1.7872,-.39,0;2.7654,-2.4245,0;-3.1717,1.8785,0;.3627,-3.5603,0;-1.471,2.2453,0;.1785,-1.8303,0;;1.3133,.9518,0;-2.962,.9007,0;1.3573,-3.4556,0;-2.0049,.5917,0;1.7662,-2.5368,0;-1.2577,1.2604,0;1.1805,-1.7228,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;2.583,-.7064,0;-3.8647,-1.0882,0;3.2391,-4.5643,0;-2.4322,-1.5499,0;3.8503,-3.1889,0;-2.5335,3.0431,0;-.7275,-2.8022,0;-4.178,.3785,0;1.7475,-4.7202,0;-1.3112,-.5431,0;2.9681,-1.9674,0;-3.6477,2.0315,0;.1601,-4.0174,0;-1.1003,2.5809,0;-.1158,-1.4262,0;-.2944,-.4041,0;1.789,1.1056,0;.9932,6.5434,0;-.0068,6.5418,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	ChEBI186391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186391.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186391.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186391.sdf